Receptor
PDB id Resolution Class Description Source Keywords
2wf0 1.6 Å EC: 3.4.23.46 HUMAN BACE-1 IN COMPLEX WITH 4-ETHYL-N-((1S,2R)-2-HYDROXY-1- (PHENYLMETHYL)-3-(((3-(TRIFLUOROMETHYL)PHENYL)METHYL)AMINO)P ROPYL)-8-(2-OXO-1-PYRROLIDINYL)-6-QUINOLINECARBOXAMIDE HOMO SAPIENS HYDROLASE MEMAPSIN-2 POLYMORPHISM GLYCOPROTEIN ASP-2 BACE-1 ZYMOGEN PROTEASE MEMBRANE TRANSMEMBRANE BETA-SECRETASE DISULFIDE BOND ASPARTYL PROTEASE ALTERNATIVE SPLICING BETA-SITE APP CLEAVING ENZYME
Ref.: SECOND GENERATION OF BACE-1 INHIBITORS. PART 1: THE NEED FOR IMPROVED PHARMACOKINETICS. BIOORG.MED.CHEM.LETT. V. 19 3664 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZY0 A:2000;
 Valid;
 none;
 ic50 = 0.21 uM
604.662 C34 H35 F3 N4 O3 CCc1c...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4GID 2 Å EC: 3.4.23.46 STRUCTURE OF BETA-SECRETASE COMPLEXED WITH INHIBITOR HOMO SAPIENS ASPARTIC PROTEASE BETA SECRETASE APP BACE A-BETA PROTEAMEMAPSIN ALZHEIMER DRUG DESIGN HYDROLASE-HYDROLASE INHIBCOMPLEX
Ref.: STRUCTURE-BASED DESIGN OF HIGHLY SELECTIVE BETA-SEC INHIBITORS: SYNTHESIS, BIOLOGICAL EVALUATION, AND PROTEIN-LIGAND X-RAY CRYSTAL STRUCTURE. J.MED.CHEM. V. 55 9195 2012
Members (239)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3IND ic50 = 1.53 uM 593 C20 H25 N3 O CN1C(=O)C(....
2 2HM1 ic50 = 13 nM LIQ C33 H42 F2 N4 O5 S CCCCCS(=O)....
3 2B8L ic50 = 15 nM 5HA C31 H38 N4 O5 S CC(c1ccccc....
4 4LXK ic50 = 0.004 uM 1YT C27 H36 F4 N2 O4 S CC(C)(C)c1....
5 4JPE ic50 = 40 nM 1M7 C19 H21 N5 O CC1(Cc2ccc....
6 4RCE ic50 = 2 nM 3LN C24 H24 N4 O3 CC(C)(C)CO....
7 1TQF ic50 = 1.4 uM 32P C29 H34 F N3 O6 S CC(c1ccc(c....
8 3L5E ic50 = 27 nM BDW C32 H49 N5 O2 CCCC1CN(C(....
9 2OHN - 4FP C12 H16 F N c1cc(ccc1C....
10 4R95 Ki = 22 nM 3KW C28 H39 N5 O CN1C(=O)C(....
11 2QMG Ki = 0.7 nM SC6 C34 H39 F2 N3 O5 Cc1cc(cc(c....
12 2WJO - QUD C29 H37 N4 O2 c1ccc(cc1)....
13 4BFD ic50 = 0.096 uM 8T3 C19 H18 Cl F N4 O CC1(CC2CC2....
14 2XFK ic50 = 3 nM AA9 C35 H47 N5 O5 S CCNc1cc(cc....
15 4D89 ic50 = 0.002 uM BXD C28 H38 F4 N2 O5 S CCOCC(C(F)....
16 4FM8 ic50 = 2.4 uM 0UQ C24 H32 F N3 O3 S CC1CC2(CCN....
17 2IQG ic50 = 5 nM F2I C32 H38 F2 I N3 O3 CCCN(CCC)C....
18 3HW1 ic50 = 0.87 mM EV2 C12 H14 N4 c1ccc2c(c1....
19 4JOO ic50 = 36830 nM 1M4 C14 H16 Br N3 O2 CC1(CC2(c3....
20 4FRI ic50 = 2.85 uM DWA C21 H18 F N3 O2 COc1ccc(cc....
21 2ZHR - GLU VAL ASN 1OL ALA GLU PHE n/a n/a
22 2WF1 ic50 = 0.002 uM ZY1 C32 H38 N4 O5 S CCc1cn2c3c....
23 2QP8 ic50 = 8 nM SC7 C31 H43 F2 N3 O4 CCCN(CCC)C....
24 3NSH ic50 = 470 nM 957 C24 H32 F2 N2 O2 S CC(=O)NC(C....
25 4HZT ic50 = 0.75 uM 0ZA C21 H21 Cl N4 O2 CC1(Cc2cc(....
26 4BEK ic50 = 41.2 uM XK0 C12 H16 N2 O S CC1(CCSC(=....
27 4J1H ic50 = 0.776 uM 1HJ C19 H15 F4 N5 O2 CC1(CC(OC(....
28 4B78 ic50 = 3.2 uM KGG C23 H23 N3 O2 COc1ccc(cc....
29 4HA5 Ki = 56 nM 13W C17 H16 N4 O S CC1(CC(=O)....
30 2P83 ic50 = 11 nM MR0 C33 H40 F2 N4 O5 CCCN(CCC)C....
31 4B1C ic50 = 0.079 uM 1B1 C21 H20 N4 CC#Cc1cc(c....
32 2OAH Kd = 2 uM QIN C24 H37 N5 O3 S2 CCCCC(C(Cc....
33 2B8V ic50 = 98 nM 3BN C29 H33 N3 O5 S CN(c1cc(cc....
34 2WF4 ic50 = 13 nM ZY4 C29 H38 N4 O6 S CCn1cc2c3c....
35 3IN4 ic50 = 0.04 uM BX2 C23 H24 N6 O CCc1cc(cc(....
36 3FKT ic50 = 2.8 uM SII C28 H34 F N5 O2 CC(=O)Nc1c....
37 3L5D ic50 ~ 78000 nM BDV C21 H33 N5 O2 CCCCNC(=O)....
38 2ZE1 ic50 = 0.6 uM 411 C26 H22 Br N5 O2 [H]N=C(N)N....
39 2OHS ic50 = 40 uM 9IP C18 H18 N4 O COc1cc(cnc....
40 3UDH ic50 = 1.1 mM 091 C11 H12 N2 O c1ccc2c(c1....
41 3K5G ic50 = 0.0025 uM BJC C35 H51 N3 O3 CC(C)c1ccc....
42 3UDP ic50 = 6 uM 09D C21 H19 Br N2 O3 S c1ccc2c(c1....
43 4DH6 ic50 = 16.8 nM 0KN C31 H43 N3 O6 CC(C(=O)NC....
44 3RSV ic50 = 0.0007 uM 3RS C27 H33 N3 O2 Cc1ccccc1c....
45 3KMX Kd = 15 uM G00 C12 H17 Cl N2 O S CCCCOc1ccc....
46 4H3F Ki = 1 nM 10O C24 H22 N6 O2 S CN1C(=O)C2....
47 2QK5 ic50 = 8 nM CS5 C33 H41 F2 N3 O4 CCCN(CCC)C....
48 3UFL ic50 = 0.15 uM 508 C31 H34 N2 O c1ccc(cc1)....
49 4I12 ic50 = 40 uM 1BC C27 H29 Cl N6 O S CCCc1c(c(c....
50 3LPK Ki = 0.8 nM Z76 C35 H42 F2 N4 O6 S Cc1cccc(c1....
51 3CKP Ki = 5.001 uM 012 C31 H39 N5 O4 CN(C)c1ccc....
52 4J1K ic50 = 0.013 uM 1HG C19 H14 F5 N5 O2 CC1(C(C(OC....
53 3PI5 ic50 = 0.95 uM 3P5 C22 H26 Br N O4 S c1cc(cc(c1....
54 1YM2 - ACE LEU MET 24O VAL LYT n/a n/a
55 4J1C ic50 = 0.049 uM 1HO C18 H13 F4 N5 O2 c1cc(c(cc1....
56 3INH ic50 = 0.02 uM 569 C21 H15 F4 N5 O2 CN1C(=O)C(....
57 4N00 ic50 = 9.5 nM 2EX C20 H19 F N4 O3 CN1C(=O)C2....
58 2HIZ ic50 = 112 nM LIJ C36 H49 N3 O7 S CCCC(CCC)S....
59 2P4J Ki = 1.1 nM 23I C36 H55 N5 O7 S CC(C)CC(C(....
60 4I0D ic50 = 0.61 uM 1B7 C21 H25 Cl N2 O2 S CCCc1cscc1....
61 4R91 Ki = 430 nM 3KT C24 H42 N4 O CN1C(=O)C(....
62 4DJX Ki = 59 nM 0KQ C18 H17 Cl N4 O CN1C(=O)C(....
63 4ACU ic50 = 0.00000001 M QN7 C24 H20 F3 N5 O COc1cccc(c....
64 4H1E Ki = 3 nM 10J C25 H21 N5 O2 S CN1C(=O)C2....
65 2IRZ ic50 = 12 nM I02 C28 H30 F N5 O4 S CC(c1ccc(c....
66 2VNN ic50 = 2 nM CM7 C32 H35 F3 N4 O4 S CCc1cn2c3c....
67 4RRN ic50 = 48 nM 3UW C20 H19 F N4 O3 CN1C(=O)C2....
68 4H3I Ki = 3 nM 10V C24 H22 N6 O2 S CN1C(=O)C2....
69 2QZK ic50 = 27 nM I21 C34 H27 N3 O3 CC1(Cc2ccc....
70 4PZX ic50 = 0.13 uM 2X5 C19 H18 Cl N3 O3 c1cc2c(cc1....
71 4RRS ic50 = 210 nM 3UY C20 H20 F N3 O3 CC12CCCOC1....
72 4J0P ic50 = 0.051 uM 1H8 C18 H16 F N5 O2 CC1(CCOC(=....
73 2WEZ ic50 = 0.023 uM ZYE C33 H38 N4 O4 CCn1ccc2c1....
74 2OHU ic50 = 4.2 uM IP7 C26 H23 N5 O c1ccnc(c1)....
75 3UDY ic50 = 2 uM 09G C20 H16 Br N3 O3 c1ccc2c(c1....
76 4JP9 ic50 = 24 nM 1M5 C20 H20 Cl N3 O2 CC1(CC2(c3....
77 3I25 Ki = 3.1 nM MV7 C45 H55 F2 N5 O10 S CC(C)C(C(=....
78 2VIZ ic50 = 605 nM VG4 C33 H44 N4 O5 CCCOc1cc(c....
79 4RCF ic50 = 9 nM 3LO C25 H19 F2 N3 O3 c1cc(c(nc1....
80 3LPJ ic50 = 120 nM Z75 C35 H44 F2 N4 O3 CCCN(CCC)C....
81 4EXG ic50 = 8.5 nM 916 C26 H38 N2 O3 S CC(=O)NC(C....
82 2XFJ ic50 = 13 nM VG5 C32 H45 N5 O4 CCNc1cc(cc....
83 4GID Ki = 0.017 nM 0GH C35 H47 N5 O6 S CC(C)CNC(=....
84 2F3E ic50 = 156 nM AXQ C31 H55 N5 O7 S2 CCCCNC(=O)....
85 2VJ9 ic50 = 180 nM VG7 C29 H40 N4 O3 CCNc1cc(cc....
86 2VA7 ic50 = 640 nM C27 C21 H25 N3 O2 CC1(CC(=O)....
87 3BRA Kd = 2000 uM AEF C8 H11 N O c1cc(ccc1C....
88 3KN0 Kd = 100 uM 3TO C20 H23 N3 O CN(Cc1cccc....
89 4DPF ic50 = 400 nM 0LG C35 H44 N4 O6 S CC(C)c1ccc....
90 4DJY Ki = 5.4 nM 0KR C21 H20 N4 O CC#Cc1cc(c....
91 2OHR ic50 = 100 uM 8IP C17 H16 N4 c1cc(cc(c1....
92 4D88 ic50 = 0.049 uM BXQ C26 H34 F4 N2 O4 S CC(C)(C)c1....
93 3MSL ic50 = 7 uM EV5 C19 H27 Cl N4 O CCC(CC(=O)....
94 2OHQ ic50 = 25 uM 7IP C20 H20 N2 O COc1cccc(c....
95 2WF2 ic50 = 0.026 uM ZY2 C32 H41 N5 O5 S CCN1CCN2CC....
96 4I11 ic50 = 27.2 uM 1CH C20 H22 N2 O2 CC1(Cc2ccc....
97 3ZMG ic50 = 0.023 uM 6Z0 C18 H14 F3 N5 O2 CC1(C(COC(....
98 4I0Z ic50 = 0.47 uM 1BB C24 H22 Cl N5 O CC1(Cc2cc(....
99 2VKM Ki = 1.8 nM BSD C36 H42 N4 O6 S CC(c1ccccc....
100 4EWO ic50 = 44 nM 996 C26 H40 N4 O2 CC(=O)NC(C....
101 4B05 Ki = 26 nM 32D C24 H16 F3 N5 c1cc(cc(c1....
102 4J0V ic50 = 0.028 uM 1H7 C18 H15 F2 N5 O2 CC1(C(COC(....
103 4DI2 ic50 = 5.5 nM 0K9 C33 H44 N4 O4 S CC(C(=O)NC....
104 3OHF ic50 = 94 nM 3HF C36 H46 N4 O4 CCCCN(CCCC....
105 3L3A ic50 = 0.42 uM 625 C26 H23 Cl N4 O c1ccc(c(c1....
106 2ZDZ ic50 = 0.7 uM 310 C27 H23 Cl N4 O3 [H]N=C(N)N....
107 4I0G - 1B9 C18 H18 Br Cl N2 O2 S CC1(Cc2cc(....
108 3LNK ic50 = 1150 nM 74A C35 H42 F2 N4 O4 CCCN(CCC)C....
109 3IXJ ic50 = 0.32 nM 586 C43 H51 F2 N5 O9 S CC(C)C(C(=....
110 3L38 ic50 = 0.1 uM 879 C26 H20 Cl N5 O c1ccc(c(c1....
111 2VIY ic50 = 1.8 uM VG3 C31 H45 N3 O5 S CCCCCS(=O)....
112 3L5C ic50 = 7000 nM BDQ C24 H28 N6 O2 CC(C)CC1(C....
113 4J17 ic50 = 0.054 uM 1HQ C18 H14 F3 N5 O2 c1cc(c(cc1....
114 3IXK ic50 = 6.6 nM 929 C44 H53 F2 N5 O8 S CC(C)C(C(=....
115 4K8S ic50 = 0.036 uM 1QT C32 H44 N2 O3 CCc1ccc2c(....
116 2FDP Ki = 0.026 uM FRP C33 H41 F N4 O3 CCCN(CCC)C....
117 3BUH Kd = 220 uM AED C14 H21 N O c1cc(c(cc1....
118 1YM4 ic50 = 0.039 uM GLU VAL ASN 24M ALA n/a n/a
119 4FRK ic50 = 0.008 uM DWD C23 H22 N4 O3 CC(C)COc1c....
120 4KE0 ic50 = 0.017 uM 1R8 C31 H42 N2 O3 CCc1ccc2c(....
121 2G94 Ki = 0.3 nM ZPQ C30 H54 N6 O8 S Cc1cc(n(n1....
122 4I0E - 1B8 C21 H20 Br Cl N4 O2 S CC1(Cc2cc(....
123 4AZY ic50 = 125 nM 7F3 C24 H14 F5 N5 c1cc2c(c(c....
124 4FGX ic50 = 73 nM 2OP VAL GNC PSA LEU ALA ZAE n/a n/a
125 4I1C ic50 = 0.4 uM 1BE C24 H27 Cl N4 O2 S CCCc1c(c(c....
126 4B77 ic50 = 7.9 uM 54M C21 H20 N4 O COc1ccc(cc....
127 3VV8 ic50 = 17.1 uM B02 C21 H21 N3 O Cc1cccc(c1....
128 3EXO ic50 = 24 uM 5MS C18 H18 N4 O2 S Cc1ccc(cc1....
129 3S7L ic50 = 0.08 uM 591 C19 H19 N7 O CCn1cc(cn1....
130 2VJ6 ic50 = 13 nM VG5 C32 H45 N5 O4 CCNc1cc(cc....
131 3DUY ic50 = 1.4 uM AFJ C25 H49 N3 O4 S CCCCNC(=O)....
132 3L58 ic50 = 8 nM CS5 C33 H41 F2 N3 O4 CCCN(CCC)C....
133 4JPC ic50 = 94 nM 1M6 C21 H20 N4 O2 CC1(CC2(c3....
134 4J0T ic50 = 0.148 uM 6T9 C19 H19 F3 N4 O3 CCOc1ccc(n....
135 3RU1 Kd = 14.2 uM 3RU C19 H25 N3 O c1ccc2c(c1....
136 3K5F ic50 = 3.7 uM AYH C29 H47 N3 O4 CCCCNC(=O)....
137 4J0Z ic50 = 0.077 uM 1H5 C18 H14 F3 N5 O2 c1cc(c(cc1....
138 3RSX Kd = 38.8 uM RSV C13 H10 N2 S c1cc(nc2c1....
139 2VA6 ic50 = 590 nM H24 C19 H21 N3 O2 CC1(CC(=O)....
140 4B00 ic50 = 2.44 nM I6X C30 H25 F N4 O CCN1C=C(C=....
141 3VV6 ic50 = 157 uM B00 C14 H15 N3 O CN1C(=O)C=....
142 4IVT ic50 = 1.7 uM VTI C20 H19 Cl2 N5 O2 CC(=O)Nc1c....
143 3LPI ic50 = 5 nM Z74 C34 H42 F2 N4 O5 S CCCN(CCC)C....
144 4J1F ic50 = 0.012 uM 1HL C19 H15 F4 N5 O2 CC1(CC(OC(....
145 4DJU Ki = 3.6 uM 0KK C16 H15 N3 O CN1C(=O)C(....
146 2OHT ic50 = 9.1 uM IP6 C20 H18 N4 c1cc(cc(c1....
147 2OHK - 1SQ C9 H8 N2 c1ccc2c(c1....
148 3UDN ic50 = 7 uM 09B C20 H17 N3 O3 c1ccc2c(c1....
149 4J1I ic50 = 0.04 uM 1HH C19 H14 F5 N5 O2 CC1(C(C(OC....
150 2QMF ic50 = 3 nM CS9 C34 H41 F2 N3 O4 CCCN(CCC)C....
151 3CIC ic50 = 3 nM 316 C35 H42 F2 N4 O4 CCCN(CCC)C....
152 4I10 ic50 = 0.17 uM 1BS C26 H24 Cl N5 O CC1(Cc2cc(....
153 3IGB ic50 = 38 uM 454 C18 H18 N4 c1ccc(cc1)....
154 1M4H - GLU LEU ASP 1OL VAL GLU PHE n/a n/a
155 2F3F ic50 = 190 nM AXF C24 H42 N4 O4 S2 CCCCNC(=O)....
156 3INF ic50 = 0.04 uM X45 C23 H22 N4 O2 Cc1cc(ccc1....
157 3MSK ic50 = 26 uM EV4 C18 H25 Cl N4 O CN(C1CCCCC....
158 4R93 Ki = 16 nM 779 C26 H39 N5 O2 CN1C(=O)C(....
159 3IVI ic50 = 12 nM 2LI C29 H36 F2 N4 O2 CC(=O)NC(C....
160 4B72 ic50 = 0.63 uM 2FB C23 H19 N5 O S Cc1nc2c(s1....
161 4R5N ic50 = 76 nM 3J9 C20 H20 F N3 O3 CC12CCCOC1....
162 2PH6 ic50 = 27 nM 712 C28 H32 F N3 O5 S CC(c1ccc(c....
163 4I0F ic50 = 0.45 uM 1BF C21 H21 Cl N4 O2 S CC1(Cc2cc(....
164 4H3G Ki = 6 nM 10Q C24 H19 N7 O S CN1C(=O)C2....
165 2QU3 ic50 = 0.59 uM 462 C22 H22 Cl N3 O2 S [H]N=C(N)N....
166 4B1E - 6T6 C21 H20 N4 CC1(NC(=C(....
167 4DVF ic50 = 128 nM QSC USC PSA LEU ALA ZAE PLJ n/a n/a
168 4DV9 ic50 = 189 nM 2OP VAL GNC PSA LEU ALA ZAE PLJ n/a n/a
169 3L5F ic50 = 605 nM BDX C19 H33 N3 O CN1C(=O)C(....
170 4LXM ic50 = 0.088 uM 1YU C26 H31 F7 N2 O3 S CC(C)(C)c1....
171 2OHP ic50 = 94 uM 6IP C15 H15 N3 c1cc(nc(c1....
172 3UDJ ic50 = 242 uM 092 C13 H14 N2 O3 COC(=O)C1C....
173 2XFI ic50 = 15 nM XFI C33 H42 N4 O5 S CC(C(=O)NC....
174 2OF0 - CMZ C15 H23 N O3 Cc1ccc(c(c....
175 4LXA ic50 = 0.002 uM 1YS C26 H31 F7 N2 O3 S CC(C)(C)c1....
176 3UDR ic50 = 11 uM 09F C19 H21 N3 O3 c1ccc2c(c1....
177 3TPP ic50 = 15 nM 5HA C31 H38 N4 O5 S CC(c1ccccc....
178 2IS0 ic50 = 200 nM I03 C28 H32 F N3 O6 S CC(c1ccc(c....
179 3K5C ic50 = 17 nM 0BI C35 H45 N3 O4 CC(C)c1ccc....
180 3LHG ic50 = 0.02 uM Z81 C21 H16 F2 N4 O CN1C(=O)C(....
181 3L5B Kd = 123 uM BDO C15 H20 Cl N3 O CC(C)CC1(C....
182 3S7M ic50 = 0.06 uM 532 C19 H16 N4 O S CN1C(=O)C(....
183 4B70 ic50 = 6.3 uM WM9 C17 H17 Cl N2 O CC1(N=C(CC....
184 3VEU ic50 = 55 nM 0GO C33 H48 N4 O3 CCCN1CCCC1....
185 4DJV Ki = 0.19 uM 0KM C23 H21 N3 O2 CN1C(=O)C(....
186 4R8Y Ki = 0.64 uM 3KO C24 H40 N4 O2 CN1C(=O)C(....
187 2VJ7 ic50 = 40 nM VG6 C31 H35 F3 N4 O3 CCNc1cc(cc....
188 3ZOV - WZV C20 H20 F3 N5 O3 CC1(CC(=O)....
189 3INE ic50 = 0.17 uM X17 C22 H29 N3 O2 Cc1cc(ccc1....
190 4J0Y ic50 = 0.435 uM 1H6 C18 H15 F2 N5 O2 CC1(C(COC(....
191 2Q15 Ki = 11 nM 3MR C31 H42 N4 O2 CN(C1CCCCC....
192 4J1E ic50 = 0.019 uM 1HM C19 H14 F5 N5 O2 c1cc(c(cc1....
193 4D8C ic50 = 0.002 uM BXD C28 H38 F4 N2 O5 S CCOCC(C(F)....
194 2VIE ic50 = 33 nM VG0 C32 H48 N4 O3 CCNc1cc(cc....
195 2NTR - L00 C26 H35 Cl N6 O4 S CC1CC1CN(C....
196 3VV7 ic50 = 4.6 uM 0B1 C21 H21 N3 O2 CN1C(=O)C=....
197 3DV5 ic50 = 0.027 uM BAV C29 H49 N3 O3 CC1CCCCCCC....
198 3L59 Kd = 200 uM BDJ C12 H14 Cl N3 O CC1(C(=O)N....
199 2VIJ - C44 C33 H42 N4 O4 S CCNc1cc(cc....
200 4FM7 ic50 = 0.1 uM 0UP C24 H32 F N3 O4 S CC1CC2(CCN....
201 3UDM ic50 = 33 uM 09A C19 H18 N2 O3 c1ccc(cc1)....
202 1FKN - GLU VAL ASN 1OL ALA GLU PHE n/a n/a
203 4D83 ic50 = 0.055 uM 0GT C27 H34 F2 N2 O3 S CC(C)(C)c1....
204 4DPI ic50 = 78 nM 0N1 C34 H41 N3 O4 Cc1cc2cc(c....
205 4B1D ic50 = 0.012 uM 6TG C23 H23 N5 O Cc1cc(cc(c....
206 4ACX ic50 = 0.00000001 M S8Z C23 H20 F4 N4 O2 COCC#Cc1cc....
207 3VG1 ic50 = 0.055 uM 0GT C27 H34 F2 N2 O3 S CC(C)(C)c1....
208 2P8H ic50 = 71 nM MY9 C33 H40 F N5 O6 S CC(c1ccc(c....
209 3BUG Kd = 660 uM AEH C10 H15 N O CCc1cc(ccc....
210 2QMD ic50 = 5 nM CS7 C35 H43 F2 N3 O4 CCCN(CCC)C....
211 4KE1 ic50 = 0.0025 uM 1R6 C34 H41 N3 O4 CCc1ccc2c(....
212 2WF0 ic50 = 0.21 uM ZY0 C34 H35 F3 N4 O3 CCc1ccnc2c....
213 3IN3 ic50 = 0.06 uM 472 C20 H17 N5 O CN1C(=O)C(....
214 3HVG ic50 ~ 2 mM EV0 C7 H11 N3 O CCCC1=CC(=....
215 3CIB ic50 = 14 nM 314 C36 H45 F2 N3 O3 CCCN(CCC)C....
216 3OHH ic50 = 18 nM 3HH C34 H37 F2 N5 O4 CCCCN(C)C(....
217 2WF3 ic50 = 0.019 uM ZY3 C31 H40 N4 O5 S CCNc1cc(cc....
218 3WB5 ic50 = 18 uM 0B4 C15 H19 N3 O CC1(CC(=O)....
219 4RRO ic50 = 26 nM 3UX C21 H21 F N4 O3 CC12CCCOC1....
220 3VF3 ic50 = 1.37 uM 0GS C21 H24 Br F3 N2 O3 S CC(c1cccc(....
221 4FRJ ic50 = 0.28 uM DWB C22 H16 Cl F N2 O3 COc1ccc2c(....
222 2VNM ic50 = 3 nM CM8 C31 H37 F3 N4 O4 S CCNc1cc(cc....
223 2Q11 Ki = 900 nM XX4 C25 H30 N4 O2 CN(C1CCCCC....
224 3CID ic50 = 5 nM 318 C34 H40 F2 N4 O4 CCCN(CCC)C....
225 3QBH ic50 = 0.15 uM QBH C29 H40 N2 O6 S CCCN1C(COC....
226 3KMY Kd = 32 uM D8Y C13 H13 Cl N2 c1cc(cc(c1....
227 4R92 Ki = 39 nM 3KU C25 H37 N5 O2 CN1C(=O)C(....
228 4DJW Ki = 0.53 uM 0KP C21 H18 N4 O CN1C(=O)C(....
229 3IVH ic50 = 47 nM 1LI C28 H38 F2 N2 O2 CC(=O)NC(C....
230 3MSJ ic50 = 770 uM EV3 C10 H12 Cl N3 O c1cc2c(cc1....
231 3DV1 ic50 = 0.59 uM AR9 C24 H45 N3 O4 CCCCNC(=O)....
232 3BUF Kd = 800 uM AEG C9 H13 N O CC(Cc1ccc(....
233 4H3J Ki = 90 nM 10W C24 H20 F N5 O S CN1C(=O)C2....
234 4PZW ic50 = 0.11 uM 2X4 C19 H18 Cl N3 O3 c1cc2c(cc1....
235 2QZL ic50 = 8 nM IXS C34 H44 F N5 O5 S CC(C)CNC(=....
236 3WB4 ic50 = 220 uM 0B3 C14 H19 N3 O CC1(CC(=O)....
237 3OOZ ic50 = 0.014 uM ZOO C22 H19 F4 N3 O2 CN1C(=O)C(....
238 2PH8 ic50 = 1800 nM 35A C24 H33 N3 O4 S CC1CCc2ccc....
239 4K9H ic50 = 0.076 uM 1QU C33 H37 F3 N4 O4 c1ccc(cc1)....
70% Homology Family (240)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3IND ic50 = 1.53 uM 593 C20 H25 N3 O CN1C(=O)C(....
2 2HM1 ic50 = 13 nM LIQ C33 H42 F2 N4 O5 S CCCCCS(=O)....
3 2B8L ic50 = 15 nM 5HA C31 H38 N4 O5 S CC(c1ccccc....
4 4LXK ic50 = 0.004 uM 1YT C27 H36 F4 N2 O4 S CC(C)(C)c1....
5 4JPE ic50 = 40 nM 1M7 C19 H21 N5 O CC1(Cc2ccc....
6 4RCE ic50 = 2 nM 3LN C24 H24 N4 O3 CC(C)(C)CO....
7 1TQF ic50 = 1.4 uM 32P C29 H34 F N3 O6 S CC(c1ccc(c....
8 3L5E ic50 = 27 nM BDW C32 H49 N5 O2 CCCC1CN(C(....
9 2OHN - 4FP C12 H16 F N c1cc(ccc1C....
10 4R95 Ki = 22 nM 3KW C28 H39 N5 O CN1C(=O)C(....
11 2QMG Ki = 0.7 nM SC6 C34 H39 F2 N3 O5 Cc1cc(cc(c....
12 2WJO - QUD C29 H37 N4 O2 c1ccc(cc1)....
13 4BFD ic50 = 0.096 uM 8T3 C19 H18 Cl F N4 O CC1(CC2CC2....
14 2XFK ic50 = 3 nM AA9 C35 H47 N5 O5 S CCNc1cc(cc....
15 4D89 ic50 = 0.002 uM BXD C28 H38 F4 N2 O5 S CCOCC(C(F)....
16 4FM8 ic50 = 2.4 uM 0UQ C24 H32 F N3 O3 S CC1CC2(CCN....
17 2IQG ic50 = 5 nM F2I C32 H38 F2 I N3 O3 CCCN(CCC)C....
18 3HW1 ic50 = 0.87 mM EV2 C12 H14 N4 c1ccc2c(c1....
19 4JOO ic50 = 36830 nM 1M4 C14 H16 Br N3 O2 CC1(CC2(c3....
20 4FRI ic50 = 2.85 uM DWA C21 H18 F N3 O2 COc1ccc(cc....
21 2ZHR - GLU VAL ASN 1OL ALA GLU PHE n/a n/a
22 2WF1 ic50 = 0.002 uM ZY1 C32 H38 N4 O5 S CCc1cn2c3c....
23 2QP8 ic50 = 8 nM SC7 C31 H43 F2 N3 O4 CCCN(CCC)C....
24 3NSH ic50 = 470 nM 957 C24 H32 F2 N2 O2 S CC(=O)NC(C....
25 4HZT ic50 = 0.75 uM 0ZA C21 H21 Cl N4 O2 CC1(Cc2cc(....
26 4BEK ic50 = 41.2 uM XK0 C12 H16 N2 O S CC1(CCSC(=....
27 4J1H ic50 = 0.776 uM 1HJ C19 H15 F4 N5 O2 CC1(CC(OC(....
28 4B78 ic50 = 3.2 uM KGG C23 H23 N3 O2 COc1ccc(cc....
29 4HA5 Ki = 56 nM 13W C17 H16 N4 O S CC1(CC(=O)....
30 2P83 ic50 = 11 nM MR0 C33 H40 F2 N4 O5 CCCN(CCC)C....
31 4B1C ic50 = 0.079 uM 1B1 C21 H20 N4 CC#Cc1cc(c....
32 2OAH Kd = 2 uM QIN C24 H37 N5 O3 S2 CCCCC(C(Cc....
33 2B8V ic50 = 98 nM 3BN C29 H33 N3 O5 S CN(c1cc(cc....
34 2WF4 ic50 = 13 nM ZY4 C29 H38 N4 O6 S CCn1cc2c3c....
35 3IN4 ic50 = 0.04 uM BX2 C23 H24 N6 O CCc1cc(cc(....
36 3FKT ic50 = 2.8 uM SII C28 H34 F N5 O2 CC(=O)Nc1c....
37 3L5D ic50 ~ 78000 nM BDV C21 H33 N5 O2 CCCCNC(=O)....
38 2ZE1 ic50 = 0.6 uM 411 C26 H22 Br N5 O2 [H]N=C(N)N....
39 2OHS ic50 = 40 uM 9IP C18 H18 N4 O COc1cc(cnc....
40 3UDH ic50 = 1.1 mM 091 C11 H12 N2 O c1ccc2c(c1....
41 3K5G ic50 = 0.0025 uM BJC C35 H51 N3 O3 CC(C)c1ccc....
42 3UDP ic50 = 6 uM 09D C21 H19 Br N2 O3 S c1ccc2c(c1....
43 4DH6 ic50 = 16.8 nM 0KN C31 H43 N3 O6 CC(C(=O)NC....
44 3RSV ic50 = 0.0007 uM 3RS C27 H33 N3 O2 Cc1ccccc1c....
45 3KMX Kd = 15 uM G00 C12 H17 Cl N2 O S CCCCOc1ccc....
46 4H3F Ki = 1 nM 10O C24 H22 N6 O2 S CN1C(=O)C2....
47 2QK5 ic50 = 8 nM CS5 C33 H41 F2 N3 O4 CCCN(CCC)C....
48 3UFL ic50 = 0.15 uM 508 C31 H34 N2 O c1ccc(cc1)....
49 4I12 ic50 = 40 uM 1BC C27 H29 Cl N6 O S CCCc1c(c(c....
50 3LPK Ki = 0.8 nM Z76 C35 H42 F2 N4 O6 S Cc1cccc(c1....
51 3CKP Ki = 5.001 uM 012 C31 H39 N5 O4 CN(C)c1ccc....
52 4J1K ic50 = 0.013 uM 1HG C19 H14 F5 N5 O2 CC1(C(C(OC....
53 3PI5 ic50 = 0.95 uM 3P5 C22 H26 Br N O4 S c1cc(cc(c1....
54 1YM2 - ACE LEU MET 24O VAL LYT n/a n/a
55 4J1C ic50 = 0.049 uM 1HO C18 H13 F4 N5 O2 c1cc(c(cc1....
56 3INH ic50 = 0.02 uM 569 C21 H15 F4 N5 O2 CN1C(=O)C(....
57 4N00 ic50 = 9.5 nM 2EX C20 H19 F N4 O3 CN1C(=O)C2....
58 2HIZ ic50 = 112 nM LIJ C36 H49 N3 O7 S CCCC(CCC)S....
59 2P4J Ki = 1.1 nM 23I C36 H55 N5 O7 S CC(C)CC(C(....
60 4I0D ic50 = 0.61 uM 1B7 C21 H25 Cl N2 O2 S CCCc1cscc1....
61 4R91 Ki = 430 nM 3KT C24 H42 N4 O CN1C(=O)C(....
62 4DJX Ki = 59 nM 0KQ C18 H17 Cl N4 O CN1C(=O)C(....
63 4ACU ic50 = 0.00000001 M QN7 C24 H20 F3 N5 O COc1cccc(c....
64 4H1E Ki = 3 nM 10J C25 H21 N5 O2 S CN1C(=O)C2....
65 2IRZ ic50 = 12 nM I02 C28 H30 F N5 O4 S CC(c1ccc(c....
66 2VNN ic50 = 2 nM CM7 C32 H35 F3 N4 O4 S CCc1cn2c3c....
67 4RRN ic50 = 48 nM 3UW C20 H19 F N4 O3 CN1C(=O)C2....
68 4H3I Ki = 3 nM 10V C24 H22 N6 O2 S CN1C(=O)C2....
69 2QZK ic50 = 27 nM I21 C34 H27 N3 O3 CC1(Cc2ccc....
70 4PZX ic50 = 0.13 uM 2X5 C19 H18 Cl N3 O3 c1cc2c(cc1....
71 4RRS ic50 = 210 nM 3UY C20 H20 F N3 O3 CC12CCCOC1....
72 4J0P ic50 = 0.051 uM 1H8 C18 H16 F N5 O2 CC1(CCOC(=....
73 2WEZ ic50 = 0.023 uM ZYE C33 H38 N4 O4 CCn1ccc2c1....
74 2OHU ic50 = 4.2 uM IP7 C26 H23 N5 O c1ccnc(c1)....
75 3UDY ic50 = 2 uM 09G C20 H16 Br N3 O3 c1ccc2c(c1....
76 4JP9 ic50 = 24 nM 1M5 C20 H20 Cl N3 O2 CC1(CC2(c3....
77 3I25 Ki = 3.1 nM MV7 C45 H55 F2 N5 O10 S CC(C)C(C(=....
78 2VIZ ic50 = 605 nM VG4 C33 H44 N4 O5 CCCOc1cc(c....
79 4RCF ic50 = 9 nM 3LO C25 H19 F2 N3 O3 c1cc(c(nc1....
80 3LPJ ic50 = 120 nM Z75 C35 H44 F2 N4 O3 CCCN(CCC)C....
81 4EXG ic50 = 8.5 nM 916 C26 H38 N2 O3 S CC(=O)NC(C....
82 2XFJ ic50 = 13 nM VG5 C32 H45 N5 O4 CCNc1cc(cc....
83 4GID Ki = 0.017 nM 0GH C35 H47 N5 O6 S CC(C)CNC(=....
84 2F3E ic50 = 156 nM AXQ C31 H55 N5 O7 S2 CCCCNC(=O)....
85 2VJ9 ic50 = 180 nM VG7 C29 H40 N4 O3 CCNc1cc(cc....
86 2VA7 ic50 = 640 nM C27 C21 H25 N3 O2 CC1(CC(=O)....
87 3BRA Kd = 2000 uM AEF C8 H11 N O c1cc(ccc1C....
88 3KN0 Kd = 100 uM 3TO C20 H23 N3 O CN(Cc1cccc....
89 4DPF ic50 = 400 nM 0LG C35 H44 N4 O6 S CC(C)c1ccc....
90 4DJY Ki = 5.4 nM 0KR C21 H20 N4 O CC#Cc1cc(c....
91 2OHR ic50 = 100 uM 8IP C17 H16 N4 c1cc(cc(c1....
92 4D88 ic50 = 0.049 uM BXQ C26 H34 F4 N2 O4 S CC(C)(C)c1....
93 3MSL ic50 = 7 uM EV5 C19 H27 Cl N4 O CCC(CC(=O)....
94 2OHQ ic50 = 25 uM 7IP C20 H20 N2 O COc1cccc(c....
95 2WF2 ic50 = 0.026 uM ZY2 C32 H41 N5 O5 S CCN1CCN2CC....
96 4I11 ic50 = 27.2 uM 1CH C20 H22 N2 O2 CC1(Cc2ccc....
97 3ZMG ic50 = 0.023 uM 6Z0 C18 H14 F3 N5 O2 CC1(C(COC(....
98 4I0Z ic50 = 0.47 uM 1BB C24 H22 Cl N5 O CC1(Cc2cc(....
99 2VKM Ki = 1.8 nM BSD C36 H42 N4 O6 S CC(c1ccccc....
100 4EWO ic50 = 44 nM 996 C26 H40 N4 O2 CC(=O)NC(C....
101 4B05 Ki = 26 nM 32D C24 H16 F3 N5 c1cc(cc(c1....
102 4J0V ic50 = 0.028 uM 1H7 C18 H15 F2 N5 O2 CC1(C(COC(....
103 4DI2 ic50 = 5.5 nM 0K9 C33 H44 N4 O4 S CC(C(=O)NC....
104 3OHF ic50 = 94 nM 3HF C36 H46 N4 O4 CCCCN(CCCC....
105 3L3A ic50 = 0.42 uM 625 C26 H23 Cl N4 O c1ccc(c(c1....
106 2ZDZ ic50 = 0.7 uM 310 C27 H23 Cl N4 O3 [H]N=C(N)N....
107 4I0G - 1B9 C18 H18 Br Cl N2 O2 S CC1(Cc2cc(....
108 3LNK ic50 = 1150 nM 74A C35 H42 F2 N4 O4 CCCN(CCC)C....
109 3IXJ ic50 = 0.32 nM 586 C43 H51 F2 N5 O9 S CC(C)C(C(=....
110 3L38 ic50 = 0.1 uM 879 C26 H20 Cl N5 O c1ccc(c(c1....
111 2VIY ic50 = 1.8 uM VG3 C31 H45 N3 O5 S CCCCCS(=O)....
112 3L5C ic50 = 7000 nM BDQ C24 H28 N6 O2 CC(C)CC1(C....
113 4J17 ic50 = 0.054 uM 1HQ C18 H14 F3 N5 O2 c1cc(c(cc1....
114 3IXK ic50 = 6.6 nM 929 C44 H53 F2 N5 O8 S CC(C)C(C(=....
115 4K8S ic50 = 0.036 uM 1QT C32 H44 N2 O3 CCc1ccc2c(....
116 2FDP Ki = 0.026 uM FRP C33 H41 F N4 O3 CCCN(CCC)C....
117 3BUH Kd = 220 uM AED C14 H21 N O c1cc(c(cc1....
118 1YM4 ic50 = 0.039 uM GLU VAL ASN 24M ALA n/a n/a
119 4FRK ic50 = 0.008 uM DWD C23 H22 N4 O3 CC(C)COc1c....
120 4KE0 ic50 = 0.017 uM 1R8 C31 H42 N2 O3 CCc1ccc2c(....
121 2G94 Ki = 0.3 nM ZPQ C30 H54 N6 O8 S Cc1cc(n(n1....
122 4I0E - 1B8 C21 H20 Br Cl N4 O2 S CC1(Cc2cc(....
123 4AZY ic50 = 125 nM 7F3 C24 H14 F5 N5 c1cc2c(c(c....
124 4FGX ic50 = 73 nM 2OP VAL GNC PSA LEU ALA ZAE n/a n/a
125 4I1C ic50 = 0.4 uM 1BE C24 H27 Cl N4 O2 S CCCc1c(c(c....
126 4B77 ic50 = 7.9 uM 54M C21 H20 N4 O COc1ccc(cc....
127 3VV8 ic50 = 17.1 uM B02 C21 H21 N3 O Cc1cccc(c1....
128 3EXO ic50 = 24 uM 5MS C18 H18 N4 O2 S Cc1ccc(cc1....
129 3S7L ic50 = 0.08 uM 591 C19 H19 N7 O CCn1cc(cn1....
130 2VJ6 ic50 = 13 nM VG5 C32 H45 N5 O4 CCNc1cc(cc....
131 3DUY ic50 = 1.4 uM AFJ C25 H49 N3 O4 S CCCCNC(=O)....
132 3L58 ic50 = 8 nM CS5 C33 H41 F2 N3 O4 CCCN(CCC)C....
133 4JPC ic50 = 94 nM 1M6 C21 H20 N4 O2 CC1(CC2(c3....
134 4J0T ic50 = 0.148 uM 6T9 C19 H19 F3 N4 O3 CCOc1ccc(n....
135 3RU1 Kd = 14.2 uM 3RU C19 H25 N3 O c1ccc2c(c1....
136 3K5F ic50 = 3.7 uM AYH C29 H47 N3 O4 CCCCNC(=O)....
137 4J0Z ic50 = 0.077 uM 1H5 C18 H14 F3 N5 O2 c1cc(c(cc1....
138 3RSX Kd = 38.8 uM RSV C13 H10 N2 S c1cc(nc2c1....
139 2VA6 ic50 = 590 nM H24 C19 H21 N3 O2 CC1(CC(=O)....
140 4B00 ic50 = 2.44 nM I6X C30 H25 F N4 O CCN1C=C(C=....
141 3VV6 ic50 = 157 uM B00 C14 H15 N3 O CN1C(=O)C=....
142 4IVT ic50 = 1.7 uM VTI C20 H19 Cl2 N5 O2 CC(=O)Nc1c....
143 3LPI ic50 = 5 nM Z74 C34 H42 F2 N4 O5 S CCCN(CCC)C....
144 4J1F ic50 = 0.012 uM 1HL C19 H15 F4 N5 O2 CC1(CC(OC(....
145 4DJU Ki = 3.6 uM 0KK C16 H15 N3 O CN1C(=O)C(....
146 2OHT ic50 = 9.1 uM IP6 C20 H18 N4 c1cc(cc(c1....
147 2OHK - 1SQ C9 H8 N2 c1ccc2c(c1....
148 3UDN ic50 = 7 uM 09B C20 H17 N3 O3 c1ccc2c(c1....
149 4J1I ic50 = 0.04 uM 1HH C19 H14 F5 N5 O2 CC1(C(C(OC....
150 2QMF ic50 = 3 nM CS9 C34 H41 F2 N3 O4 CCCN(CCC)C....
151 3CIC ic50 = 3 nM 316 C35 H42 F2 N4 O4 CCCN(CCC)C....
152 4I10 ic50 = 0.17 uM 1BS C26 H24 Cl N5 O CC1(Cc2cc(....
153 3IGB ic50 = 38 uM 454 C18 H18 N4 c1ccc(cc1)....
154 1M4H - GLU LEU ASP 1OL VAL GLU PHE n/a n/a
155 2F3F ic50 = 190 nM AXF C24 H42 N4 O4 S2 CCCCNC(=O)....
156 3INF ic50 = 0.04 uM X45 C23 H22 N4 O2 Cc1cc(ccc1....
157 3MSK ic50 = 26 uM EV4 C18 H25 Cl N4 O CN(C1CCCCC....
158 4R93 Ki = 16 nM 779 C26 H39 N5 O2 CN1C(=O)C(....
159 3IVI ic50 = 12 nM 2LI C29 H36 F2 N4 O2 CC(=O)NC(C....
160 4B72 ic50 = 0.63 uM 2FB C23 H19 N5 O S Cc1nc2c(s1....
161 4R5N ic50 = 76 nM 3J9 C20 H20 F N3 O3 CC12CCCOC1....
162 2PH6 ic50 = 27 nM 712 C28 H32 F N3 O5 S CC(c1ccc(c....
163 4I0F ic50 = 0.45 uM 1BF C21 H21 Cl N4 O2 S CC1(Cc2cc(....
164 4H3G Ki = 6 nM 10Q C24 H19 N7 O S CN1C(=O)C2....
165 2QU3 ic50 = 0.59 uM 462 C22 H22 Cl N3 O2 S [H]N=C(N)N....
166 4B1E - 6T6 C21 H20 N4 CC1(NC(=C(....
167 4DVF ic50 = 128 nM QSC USC PSA LEU ALA ZAE PLJ n/a n/a
168 4DV9 ic50 = 189 nM 2OP VAL GNC PSA LEU ALA ZAE PLJ n/a n/a
169 3L5F ic50 = 605 nM BDX C19 H33 N3 O CN1C(=O)C(....
170 4LXM ic50 = 0.088 uM 1YU C26 H31 F7 N2 O3 S CC(C)(C)c1....
171 2OHP ic50 = 94 uM 6IP C15 H15 N3 c1cc(nc(c1....
172 3UDJ ic50 = 242 uM 092 C13 H14 N2 O3 COC(=O)C1C....
173 2XFI ic50 = 15 nM XFI C33 H42 N4 O5 S CC(C(=O)NC....
174 2OF0 - CMZ C15 H23 N O3 Cc1ccc(c(c....
175 4LXA ic50 = 0.002 uM 1YS C26 H31 F7 N2 O3 S CC(C)(C)c1....
176 3UDR ic50 = 11 uM 09F C19 H21 N3 O3 c1ccc2c(c1....
177 3TPP ic50 = 15 nM 5HA C31 H38 N4 O5 S CC(c1ccccc....
178 2IS0 ic50 = 200 nM I03 C28 H32 F N3 O6 S CC(c1ccc(c....
179 3K5C ic50 = 17 nM 0BI C35 H45 N3 O4 CC(C)c1ccc....
180 3LHG ic50 = 0.02 uM Z81 C21 H16 F2 N4 O CN1C(=O)C(....
181 3L5B Kd = 123 uM BDO C15 H20 Cl N3 O CC(C)CC1(C....
182 3S7M ic50 = 0.06 uM 532 C19 H16 N4 O S CN1C(=O)C(....
183 4B70 ic50 = 6.3 uM WM9 C17 H17 Cl N2 O CC1(N=C(CC....
184 3VEU ic50 = 55 nM 0GO C33 H48 N4 O3 CCCN1CCCC1....
185 4DJV Ki = 0.19 uM 0KM C23 H21 N3 O2 CN1C(=O)C(....
186 4R8Y Ki = 0.64 uM 3KO C24 H40 N4 O2 CN1C(=O)C(....
187 2VJ7 ic50 = 40 nM VG6 C31 H35 F3 N4 O3 CCNc1cc(cc....
188 3ZOV - WZV C20 H20 F3 N5 O3 CC1(CC(=O)....
189 3INE ic50 = 0.17 uM X17 C22 H29 N3 O2 Cc1cc(ccc1....
190 4J0Y ic50 = 0.435 uM 1H6 C18 H15 F2 N5 O2 CC1(C(COC(....
191 2Q15 Ki = 11 nM 3MR C31 H42 N4 O2 CN(C1CCCCC....
192 4J1E ic50 = 0.019 uM 1HM C19 H14 F5 N5 O2 c1cc(c(cc1....
193 4D8C ic50 = 0.002 uM BXD C28 H38 F4 N2 O5 S CCOCC(C(F)....
194 2VIE ic50 = 33 nM VG0 C32 H48 N4 O3 CCNc1cc(cc....
195 2NTR - L00 C26 H35 Cl N6 O4 S CC1CC1CN(C....
196 3VV7 ic50 = 4.6 uM 0B1 C21 H21 N3 O2 CN1C(=O)C=....
197 3DV5 ic50 = 0.027 uM BAV C29 H49 N3 O3 CC1CCCCCCC....
198 3L59 Kd = 200 uM BDJ C12 H14 Cl N3 O CC1(C(=O)N....
199 2VIJ - C44 C33 H42 N4 O4 S CCNc1cc(cc....
200 4FM7 ic50 = 0.1 uM 0UP C24 H32 F N3 O4 S CC1CC2(CCN....
201 3UDM ic50 = 33 uM 09A C19 H18 N2 O3 c1ccc(cc1)....
202 1FKN - GLU VAL ASN 1OL ALA GLU PHE n/a n/a
203 4D83 ic50 = 0.055 uM 0GT C27 H34 F2 N2 O3 S CC(C)(C)c1....
204 4DPI ic50 = 78 nM 0N1 C34 H41 N3 O4 Cc1cc2cc(c....
205 4B1D ic50 = 0.012 uM 6TG C23 H23 N5 O Cc1cc(cc(c....
206 4ACX ic50 = 0.00000001 M S8Z C23 H20 F4 N4 O2 COCC#Cc1cc....
207 3VG1 ic50 = 0.055 uM 0GT C27 H34 F2 N2 O3 S CC(C)(C)c1....
208 2P8H ic50 = 71 nM MY9 C33 H40 F N5 O6 S CC(c1ccc(c....
209 3BUG Kd = 660 uM AEH C10 H15 N O CCc1cc(ccc....
210 2QMD ic50 = 5 nM CS7 C35 H43 F2 N3 O4 CCCN(CCC)C....
211 4KE1 ic50 = 0.0025 uM 1R6 C34 H41 N3 O4 CCc1ccc2c(....
212 2WF0 ic50 = 0.21 uM ZY0 C34 H35 F3 N4 O3 CCc1ccnc2c....
213 3IN3 ic50 = 0.06 uM 472 C20 H17 N5 O CN1C(=O)C(....
214 3HVG ic50 ~ 2 mM EV0 C7 H11 N3 O CCCC1=CC(=....
215 3CIB ic50 = 14 nM 314 C36 H45 F2 N3 O3 CCCN(CCC)C....
216 3OHH ic50 = 18 nM 3HH C34 H37 F2 N5 O4 CCCCN(C)C(....
217 2WF3 ic50 = 0.019 uM ZY3 C31 H40 N4 O5 S CCNc1cc(cc....
218 3WB5 ic50 = 18 uM 0B4 C15 H19 N3 O CC1(CC(=O)....
219 4RRO ic50 = 26 nM 3UX C21 H21 F N4 O3 CC12CCCOC1....
220 3VF3 ic50 = 1.37 uM 0GS C21 H24 Br F3 N2 O3 S CC(c1cccc(....
221 4FRJ ic50 = 0.28 uM DWB C22 H16 Cl F N2 O3 COc1ccc2c(....
222 2VNM ic50 = 3 nM CM8 C31 H37 F3 N4 O4 S CCNc1cc(cc....
223 2Q11 Ki = 900 nM XX4 C25 H30 N4 O2 CN(C1CCCCC....
224 3CID ic50 = 5 nM 318 C34 H40 F2 N4 O4 CCCN(CCC)C....
225 3QBH ic50 = 0.15 uM QBH C29 H40 N2 O6 S CCCN1C(COC....
226 3KMY Kd = 32 uM D8Y C13 H13 Cl N2 c1cc(cc(c1....
227 4R92 Ki = 39 nM 3KU C25 H37 N5 O2 CN1C(=O)C(....
228 4DJW Ki = 0.53 uM 0KP C21 H18 N4 O CN1C(=O)C(....
229 3IVH ic50 = 47 nM 1LI C28 H38 F2 N2 O2 CC(=O)NC(C....
230 3MSJ ic50 = 770 uM EV3 C10 H12 Cl N3 O c1cc2c(cc1....
231 3DV1 ic50 = 0.59 uM AR9 C24 H45 N3 O4 CCCCNC(=O)....
232 3BUF Kd = 800 uM AEG C9 H13 N O CC(Cc1ccc(....
233 4H3J Ki = 90 nM 10W C24 H20 F N5 O S CN1C(=O)C2....
234 4PZW ic50 = 0.11 uM 2X4 C19 H18 Cl N3 O3 c1cc2c(cc1....
235 2QZL ic50 = 8 nM IXS C34 H44 F N5 O5 S CC(C)CNC(=....
236 3WB4 ic50 = 220 uM 0B3 C14 H19 N3 O CC1(CC(=O)....
237 3OOZ ic50 = 0.014 uM ZOO C22 H19 F4 N3 O2 CN1C(=O)C(....
238 2PH8 ic50 = 1800 nM 35A C24 H33 N3 O4 S CC1CCc2ccc....
239 4K9H ic50 = 0.076 uM 1QU C33 H37 F3 N4 O4 c1ccc(cc1)....
240 3ZKI - WZV C20 H20 F3 N5 O3 CC1(CC(=O)....
50% Homology Family (240)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3IND ic50 = 1.53 uM 593 C20 H25 N3 O CN1C(=O)C(....
2 2HM1 ic50 = 13 nM LIQ C33 H42 F2 N4 O5 S CCCCCS(=O)....
3 2B8L ic50 = 15 nM 5HA C31 H38 N4 O5 S CC(c1ccccc....
4 4LXK ic50 = 0.004 uM 1YT C27 H36 F4 N2 O4 S CC(C)(C)c1....
5 4JPE ic50 = 40 nM 1M7 C19 H21 N5 O CC1(Cc2ccc....
6 4RCE ic50 = 2 nM 3LN C24 H24 N4 O3 CC(C)(C)CO....
7 1TQF ic50 = 1.4 uM 32P C29 H34 F N3 O6 S CC(c1ccc(c....
8 3L5E ic50 = 27 nM BDW C32 H49 N5 O2 CCCC1CN(C(....
9 2OHN - 4FP C12 H16 F N c1cc(ccc1C....
10 4R95 Ki = 22 nM 3KW C28 H39 N5 O CN1C(=O)C(....
11 2QMG Ki = 0.7 nM SC6 C34 H39 F2 N3 O5 Cc1cc(cc(c....
12 2WJO - QUD C29 H37 N4 O2 c1ccc(cc1)....
13 4BFD ic50 = 0.096 uM 8T3 C19 H18 Cl F N4 O CC1(CC2CC2....
14 2XFK ic50 = 3 nM AA9 C35 H47 N5 O5 S CCNc1cc(cc....
15 4D89 ic50 = 0.002 uM BXD C28 H38 F4 N2 O5 S CCOCC(C(F)....
16 4FM8 ic50 = 2.4 uM 0UQ C24 H32 F N3 O3 S CC1CC2(CCN....
17 2IQG ic50 = 5 nM F2I C32 H38 F2 I N3 O3 CCCN(CCC)C....
18 3HW1 ic50 = 0.87 mM EV2 C12 H14 N4 c1ccc2c(c1....
19 4JOO ic50 = 36830 nM 1M4 C14 H16 Br N3 O2 CC1(CC2(c3....
20 4FRI ic50 = 2.85 uM DWA C21 H18 F N3 O2 COc1ccc(cc....
21 2ZHR - GLU VAL ASN 1OL ALA GLU PHE n/a n/a
22 2WF1 ic50 = 0.002 uM ZY1 C32 H38 N4 O5 S CCc1cn2c3c....
23 2QP8 ic50 = 8 nM SC7 C31 H43 F2 N3 O4 CCCN(CCC)C....
24 3NSH ic50 = 470 nM 957 C24 H32 F2 N2 O2 S CC(=O)NC(C....
25 4HZT ic50 = 0.75 uM 0ZA C21 H21 Cl N4 O2 CC1(Cc2cc(....
26 4BEK ic50 = 41.2 uM XK0 C12 H16 N2 O S CC1(CCSC(=....
27 4J1H ic50 = 0.776 uM 1HJ C19 H15 F4 N5 O2 CC1(CC(OC(....
28 4B78 ic50 = 3.2 uM KGG C23 H23 N3 O2 COc1ccc(cc....
29 4HA5 Ki = 56 nM 13W C17 H16 N4 O S CC1(CC(=O)....
30 2P83 ic50 = 11 nM MR0 C33 H40 F2 N4 O5 CCCN(CCC)C....
31 4B1C ic50 = 0.079 uM 1B1 C21 H20 N4 CC#Cc1cc(c....
32 2OAH Kd = 2 uM QIN C24 H37 N5 O3 S2 CCCCC(C(Cc....
33 2B8V ic50 = 98 nM 3BN C29 H33 N3 O5 S CN(c1cc(cc....
34 2WF4 ic50 = 13 nM ZY4 C29 H38 N4 O6 S CCn1cc2c3c....
35 3IN4 ic50 = 0.04 uM BX2 C23 H24 N6 O CCc1cc(cc(....
36 3FKT ic50 = 2.8 uM SII C28 H34 F N5 O2 CC(=O)Nc1c....
37 3L5D ic50 ~ 78000 nM BDV C21 H33 N5 O2 CCCCNC(=O)....
38 2ZE1 ic50 = 0.6 uM 411 C26 H22 Br N5 O2 [H]N=C(N)N....
39 2OHS ic50 = 40 uM 9IP C18 H18 N4 O COc1cc(cnc....
40 3UDH ic50 = 1.1 mM 091 C11 H12 N2 O c1ccc2c(c1....
41 3K5G ic50 = 0.0025 uM BJC C35 H51 N3 O3 CC(C)c1ccc....
42 3UDP ic50 = 6 uM 09D C21 H19 Br N2 O3 S c1ccc2c(c1....
43 4DH6 ic50 = 16.8 nM 0KN C31 H43 N3 O6 CC(C(=O)NC....
44 3RSV ic50 = 0.0007 uM 3RS C27 H33 N3 O2 Cc1ccccc1c....
45 3KMX Kd = 15 uM G00 C12 H17 Cl N2 O S CCCCOc1ccc....
46 4H3F Ki = 1 nM 10O C24 H22 N6 O2 S CN1C(=O)C2....
47 2QK5 ic50 = 8 nM CS5 C33 H41 F2 N3 O4 CCCN(CCC)C....
48 3UFL ic50 = 0.15 uM 508 C31 H34 N2 O c1ccc(cc1)....
49 4I12 ic50 = 40 uM 1BC C27 H29 Cl N6 O S CCCc1c(c(c....
50 3LPK Ki = 0.8 nM Z76 C35 H42 F2 N4 O6 S Cc1cccc(c1....
51 3CKP Ki = 5.001 uM 012 C31 H39 N5 O4 CN(C)c1ccc....
52 4J1K ic50 = 0.013 uM 1HG C19 H14 F5 N5 O2 CC1(C(C(OC....
53 3PI5 ic50 = 0.95 uM 3P5 C22 H26 Br N O4 S c1cc(cc(c1....
54 1YM2 - ACE LEU MET 24O VAL LYT n/a n/a
55 4J1C ic50 = 0.049 uM 1HO C18 H13 F4 N5 O2 c1cc(c(cc1....
56 3INH ic50 = 0.02 uM 569 C21 H15 F4 N5 O2 CN1C(=O)C(....
57 4N00 ic50 = 9.5 nM 2EX C20 H19 F N4 O3 CN1C(=O)C2....
58 2HIZ ic50 = 112 nM LIJ C36 H49 N3 O7 S CCCC(CCC)S....
59 2P4J Ki = 1.1 nM 23I C36 H55 N5 O7 S CC(C)CC(C(....
60 4I0D ic50 = 0.61 uM 1B7 C21 H25 Cl N2 O2 S CCCc1cscc1....
61 4R91 Ki = 430 nM 3KT C24 H42 N4 O CN1C(=O)C(....
62 4DJX Ki = 59 nM 0KQ C18 H17 Cl N4 O CN1C(=O)C(....
63 4ACU ic50 = 0.00000001 M QN7 C24 H20 F3 N5 O COc1cccc(c....
64 4H1E Ki = 3 nM 10J C25 H21 N5 O2 S CN1C(=O)C2....
65 2IRZ ic50 = 12 nM I02 C28 H30 F N5 O4 S CC(c1ccc(c....
66 2VNN ic50 = 2 nM CM7 C32 H35 F3 N4 O4 S CCc1cn2c3c....
67 4RRN ic50 = 48 nM 3UW C20 H19 F N4 O3 CN1C(=O)C2....
68 4H3I Ki = 3 nM 10V C24 H22 N6 O2 S CN1C(=O)C2....
69 2QZK ic50 = 27 nM I21 C34 H27 N3 O3 CC1(Cc2ccc....
70 4PZX ic50 = 0.13 uM 2X5 C19 H18 Cl N3 O3 c1cc2c(cc1....
71 4RRS ic50 = 210 nM 3UY C20 H20 F N3 O3 CC12CCCOC1....
72 4J0P ic50 = 0.051 uM 1H8 C18 H16 F N5 O2 CC1(CCOC(=....
73 2WEZ ic50 = 0.023 uM ZYE C33 H38 N4 O4 CCn1ccc2c1....
74 2OHU ic50 = 4.2 uM IP7 C26 H23 N5 O c1ccnc(c1)....
75 3UDY ic50 = 2 uM 09G C20 H16 Br N3 O3 c1ccc2c(c1....
76 4JP9 ic50 = 24 nM 1M5 C20 H20 Cl N3 O2 CC1(CC2(c3....
77 3I25 Ki = 3.1 nM MV7 C45 H55 F2 N5 O10 S CC(C)C(C(=....
78 2VIZ ic50 = 605 nM VG4 C33 H44 N4 O5 CCCOc1cc(c....
79 4RCF ic50 = 9 nM 3LO C25 H19 F2 N3 O3 c1cc(c(nc1....
80 3LPJ ic50 = 120 nM Z75 C35 H44 F2 N4 O3 CCCN(CCC)C....
81 4EXG ic50 = 8.5 nM 916 C26 H38 N2 O3 S CC(=O)NC(C....
82 2XFJ ic50 = 13 nM VG5 C32 H45 N5 O4 CCNc1cc(cc....
83 4GID Ki = 0.017 nM 0GH C35 H47 N5 O6 S CC(C)CNC(=....
84 2F3E ic50 = 156 nM AXQ C31 H55 N5 O7 S2 CCCCNC(=O)....
85 2VJ9 ic50 = 180 nM VG7 C29 H40 N4 O3 CCNc1cc(cc....
86 2VA7 ic50 = 640 nM C27 C21 H25 N3 O2 CC1(CC(=O)....
87 3BRA Kd = 2000 uM AEF C8 H11 N O c1cc(ccc1C....
88 3KN0 Kd = 100 uM 3TO C20 H23 N3 O CN(Cc1cccc....
89 4DPF ic50 = 400 nM 0LG C35 H44 N4 O6 S CC(C)c1ccc....
90 4DJY Ki = 5.4 nM 0KR C21 H20 N4 O CC#Cc1cc(c....
91 2OHR ic50 = 100 uM 8IP C17 H16 N4 c1cc(cc(c1....
92 4D88 ic50 = 0.049 uM BXQ C26 H34 F4 N2 O4 S CC(C)(C)c1....
93 3MSL ic50 = 7 uM EV5 C19 H27 Cl N4 O CCC(CC(=O)....
94 2OHQ ic50 = 25 uM 7IP C20 H20 N2 O COc1cccc(c....
95 2WF2 ic50 = 0.026 uM ZY2 C32 H41 N5 O5 S CCN1CCN2CC....
96 4I11 ic50 = 27.2 uM 1CH C20 H22 N2 O2 CC1(Cc2ccc....
97 3ZMG ic50 = 0.023 uM 6Z0 C18 H14 F3 N5 O2 CC1(C(COC(....
98 4I0Z ic50 = 0.47 uM 1BB C24 H22 Cl N5 O CC1(Cc2cc(....
99 2VKM Ki = 1.8 nM BSD C36 H42 N4 O6 S CC(c1ccccc....
100 4EWO ic50 = 44 nM 996 C26 H40 N4 O2 CC(=O)NC(C....
101 4B05 Ki = 26 nM 32D C24 H16 F3 N5 c1cc(cc(c1....
102 4J0V ic50 = 0.028 uM 1H7 C18 H15 F2 N5 O2 CC1(C(COC(....
103 4DI2 ic50 = 5.5 nM 0K9 C33 H44 N4 O4 S CC(C(=O)NC....
104 3OHF ic50 = 94 nM 3HF C36 H46 N4 O4 CCCCN(CCCC....
105 3L3A ic50 = 0.42 uM 625 C26 H23 Cl N4 O c1ccc(c(c1....
106 2ZDZ ic50 = 0.7 uM 310 C27 H23 Cl N4 O3 [H]N=C(N)N....
107 4I0G - 1B9 C18 H18 Br Cl N2 O2 S CC1(Cc2cc(....
108 3LNK ic50 = 1150 nM 74A C35 H42 F2 N4 O4 CCCN(CCC)C....
109 3IXJ ic50 = 0.32 nM 586 C43 H51 F2 N5 O9 S CC(C)C(C(=....
110 3L38 ic50 = 0.1 uM 879 C26 H20 Cl N5 O c1ccc(c(c1....
111 2VIY ic50 = 1.8 uM VG3 C31 H45 N3 O5 S CCCCCS(=O)....
112 3L5C ic50 = 7000 nM BDQ C24 H28 N6 O2 CC(C)CC1(C....
113 4J17 ic50 = 0.054 uM 1HQ C18 H14 F3 N5 O2 c1cc(c(cc1....
114 3IXK ic50 = 6.6 nM 929 C44 H53 F2 N5 O8 S CC(C)C(C(=....
115 4K8S ic50 = 0.036 uM 1QT C32 H44 N2 O3 CCc1ccc2c(....
116 2FDP Ki = 0.026 uM FRP C33 H41 F N4 O3 CCCN(CCC)C....
117 3BUH Kd = 220 uM AED C14 H21 N O c1cc(c(cc1....
118 1YM4 ic50 = 0.039 uM GLU VAL ASN 24M ALA n/a n/a
119 4FRK ic50 = 0.008 uM DWD C23 H22 N4 O3 CC(C)COc1c....
120 4KE0 ic50 = 0.017 uM 1R8 C31 H42 N2 O3 CCc1ccc2c(....
121 2G94 Ki = 0.3 nM ZPQ C30 H54 N6 O8 S Cc1cc(n(n1....
122 4I0E - 1B8 C21 H20 Br Cl N4 O2 S CC1(Cc2cc(....
123 4AZY ic50 = 125 nM 7F3 C24 H14 F5 N5 c1cc2c(c(c....
124 4FGX ic50 = 73 nM 2OP VAL GNC PSA LEU ALA ZAE n/a n/a
125 4I1C ic50 = 0.4 uM 1BE C24 H27 Cl N4 O2 S CCCc1c(c(c....
126 4B77 ic50 = 7.9 uM 54M C21 H20 N4 O COc1ccc(cc....
127 3VV8 ic50 = 17.1 uM B02 C21 H21 N3 O Cc1cccc(c1....
128 3EXO ic50 = 24 uM 5MS C18 H18 N4 O2 S Cc1ccc(cc1....
129 3S7L ic50 = 0.08 uM 591 C19 H19 N7 O CCn1cc(cn1....
130 2VJ6 ic50 = 13 nM VG5 C32 H45 N5 O4 CCNc1cc(cc....
131 3DUY ic50 = 1.4 uM AFJ C25 H49 N3 O4 S CCCCNC(=O)....
132 3L58 ic50 = 8 nM CS5 C33 H41 F2 N3 O4 CCCN(CCC)C....
133 4JPC ic50 = 94 nM 1M6 C21 H20 N4 O2 CC1(CC2(c3....
134 4J0T ic50 = 0.148 uM 6T9 C19 H19 F3 N4 O3 CCOc1ccc(n....
135 3RU1 Kd = 14.2 uM 3RU C19 H25 N3 O c1ccc2c(c1....
136 3K5F ic50 = 3.7 uM AYH C29 H47 N3 O4 CCCCNC(=O)....
137 4J0Z ic50 = 0.077 uM 1H5 C18 H14 F3 N5 O2 c1cc(c(cc1....
138 3RSX Kd = 38.8 uM RSV C13 H10 N2 S c1cc(nc2c1....
139 2VA6 ic50 = 590 nM H24 C19 H21 N3 O2 CC1(CC(=O)....
140 4B00 ic50 = 2.44 nM I6X C30 H25 F N4 O CCN1C=C(C=....
141 3VV6 ic50 = 157 uM B00 C14 H15 N3 O CN1C(=O)C=....
142 4IVT ic50 = 1.7 uM VTI C20 H19 Cl2 N5 O2 CC(=O)Nc1c....
143 3LPI ic50 = 5 nM Z74 C34 H42 F2 N4 O5 S CCCN(CCC)C....
144 4J1F ic50 = 0.012 uM 1HL C19 H15 F4 N5 O2 CC1(CC(OC(....
145 4DJU Ki = 3.6 uM 0KK C16 H15 N3 O CN1C(=O)C(....
146 2OHT ic50 = 9.1 uM IP6 C20 H18 N4 c1cc(cc(c1....
147 2OHK - 1SQ C9 H8 N2 c1ccc2c(c1....
148 3UDN ic50 = 7 uM 09B C20 H17 N3 O3 c1ccc2c(c1....
149 4J1I ic50 = 0.04 uM 1HH C19 H14 F5 N5 O2 CC1(C(C(OC....
150 2QMF ic50 = 3 nM CS9 C34 H41 F2 N3 O4 CCCN(CCC)C....
151 3CIC ic50 = 3 nM 316 C35 H42 F2 N4 O4 CCCN(CCC)C....
152 4I10 ic50 = 0.17 uM 1BS C26 H24 Cl N5 O CC1(Cc2cc(....
153 3IGB ic50 = 38 uM 454 C18 H18 N4 c1ccc(cc1)....
154 1M4H - GLU LEU ASP 1OL VAL GLU PHE n/a n/a
155 2F3F ic50 = 190 nM AXF C24 H42 N4 O4 S2 CCCCNC(=O)....
156 3INF ic50 = 0.04 uM X45 C23 H22 N4 O2 Cc1cc(ccc1....
157 3MSK ic50 = 26 uM EV4 C18 H25 Cl N4 O CN(C1CCCCC....
158 4R93 Ki = 16 nM 779 C26 H39 N5 O2 CN1C(=O)C(....
159 3IVI ic50 = 12 nM 2LI C29 H36 F2 N4 O2 CC(=O)NC(C....
160 4B72 ic50 = 0.63 uM 2FB C23 H19 N5 O S Cc1nc2c(s1....
161 4R5N ic50 = 76 nM 3J9 C20 H20 F N3 O3 CC12CCCOC1....
162 2PH6 ic50 = 27 nM 712 C28 H32 F N3 O5 S CC(c1ccc(c....
163 4I0F ic50 = 0.45 uM 1BF C21 H21 Cl N4 O2 S CC1(Cc2cc(....
164 4H3G Ki = 6 nM 10Q C24 H19 N7 O S CN1C(=O)C2....
165 2QU3 ic50 = 0.59 uM 462 C22 H22 Cl N3 O2 S [H]N=C(N)N....
166 4B1E - 6T6 C21 H20 N4 CC1(NC(=C(....
167 4DVF ic50 = 128 nM QSC USC PSA LEU ALA ZAE PLJ n/a n/a
168 4DV9 ic50 = 189 nM 2OP VAL GNC PSA LEU ALA ZAE PLJ n/a n/a
169 3L5F ic50 = 605 nM BDX C19 H33 N3 O CN1C(=O)C(....
170 4LXM ic50 = 0.088 uM 1YU C26 H31 F7 N2 O3 S CC(C)(C)c1....
171 2OHP ic50 = 94 uM 6IP C15 H15 N3 c1cc(nc(c1....
172 3UDJ ic50 = 242 uM 092 C13 H14 N2 O3 COC(=O)C1C....
173 2XFI ic50 = 15 nM XFI C33 H42 N4 O5 S CC(C(=O)NC....
174 2OF0 - CMZ C15 H23 N O3 Cc1ccc(c(c....
175 4LXA ic50 = 0.002 uM 1YS C26 H31 F7 N2 O3 S CC(C)(C)c1....
176 3UDR ic50 = 11 uM 09F C19 H21 N3 O3 c1ccc2c(c1....
177 3TPP ic50 = 15 nM 5HA C31 H38 N4 O5 S CC(c1ccccc....
178 2IS0 ic50 = 200 nM I03 C28 H32 F N3 O6 S CC(c1ccc(c....
179 3K5C ic50 = 17 nM 0BI C35 H45 N3 O4 CC(C)c1ccc....
180 3LHG ic50 = 0.02 uM Z81 C21 H16 F2 N4 O CN1C(=O)C(....
181 3L5B Kd = 123 uM BDO C15 H20 Cl N3 O CC(C)CC1(C....
182 3S7M ic50 = 0.06 uM 532 C19 H16 N4 O S CN1C(=O)C(....
183 4B70 ic50 = 6.3 uM WM9 C17 H17 Cl N2 O CC1(N=C(CC....
184 3VEU ic50 = 55 nM 0GO C33 H48 N4 O3 CCCN1CCCC1....
185 4DJV Ki = 0.19 uM 0KM C23 H21 N3 O2 CN1C(=O)C(....
186 4R8Y Ki = 0.64 uM 3KO C24 H40 N4 O2 CN1C(=O)C(....
187 2VJ7 ic50 = 40 nM VG6 C31 H35 F3 N4 O3 CCNc1cc(cc....
188 3ZOV - WZV C20 H20 F3 N5 O3 CC1(CC(=O)....
189 3INE ic50 = 0.17 uM X17 C22 H29 N3 O2 Cc1cc(ccc1....
190 4J0Y ic50 = 0.435 uM 1H6 C18 H15 F2 N5 O2 CC1(C(COC(....
191 2Q15 Ki = 11 nM 3MR C31 H42 N4 O2 CN(C1CCCCC....
192 4J1E ic50 = 0.019 uM 1HM C19 H14 F5 N5 O2 c1cc(c(cc1....
193 4D8C ic50 = 0.002 uM BXD C28 H38 F4 N2 O5 S CCOCC(C(F)....
194 2VIE ic50 = 33 nM VG0 C32 H48 N4 O3 CCNc1cc(cc....
195 2NTR - L00 C26 H35 Cl N6 O4 S CC1CC1CN(C....
196 3VV7 ic50 = 4.6 uM 0B1 C21 H21 N3 O2 CN1C(=O)C=....
197 3DV5 ic50 = 0.027 uM BAV C29 H49 N3 O3 CC1CCCCCCC....
198 3L59 Kd = 200 uM BDJ C12 H14 Cl N3 O CC1(C(=O)N....
199 2VIJ - C44 C33 H42 N4 O4 S CCNc1cc(cc....
200 4FM7 ic50 = 0.1 uM 0UP C24 H32 F N3 O4 S CC1CC2(CCN....
201 3UDM ic50 = 33 uM 09A C19 H18 N2 O3 c1ccc(cc1)....
202 1FKN - GLU VAL ASN 1OL ALA GLU PHE n/a n/a
203 4D83 ic50 = 0.055 uM 0GT C27 H34 F2 N2 O3 S CC(C)(C)c1....
204 4DPI ic50 = 78 nM 0N1 C34 H41 N3 O4 Cc1cc2cc(c....
205 4B1D ic50 = 0.012 uM 6TG C23 H23 N5 O Cc1cc(cc(c....
206 4ACX ic50 = 0.00000001 M S8Z C23 H20 F4 N4 O2 COCC#Cc1cc....
207 3VG1 ic50 = 0.055 uM 0GT C27 H34 F2 N2 O3 S CC(C)(C)c1....
208 2P8H ic50 = 71 nM MY9 C33 H40 F N5 O6 S CC(c1ccc(c....
209 3BUG Kd = 660 uM AEH C10 H15 N O CCc1cc(ccc....
210 2QMD ic50 = 5 nM CS7 C35 H43 F2 N3 O4 CCCN(CCC)C....
211 4KE1 ic50 = 0.0025 uM 1R6 C34 H41 N3 O4 CCc1ccc2c(....
212 2WF0 ic50 = 0.21 uM ZY0 C34 H35 F3 N4 O3 CCc1ccnc2c....
213 3IN3 ic50 = 0.06 uM 472 C20 H17 N5 O CN1C(=O)C(....
214 3HVG ic50 ~ 2 mM EV0 C7 H11 N3 O CCCC1=CC(=....
215 3CIB ic50 = 14 nM 314 C36 H45 F2 N3 O3 CCCN(CCC)C....
216 3OHH ic50 = 18 nM 3HH C34 H37 F2 N5 O4 CCCCN(C)C(....
217 2WF3 ic50 = 0.019 uM ZY3 C31 H40 N4 O5 S CCNc1cc(cc....
218 3WB5 ic50 = 18 uM 0B4 C15 H19 N3 O CC1(CC(=O)....
219 4RRO ic50 = 26 nM 3UX C21 H21 F N4 O3 CC12CCCOC1....
220 3VF3 ic50 = 1.37 uM 0GS C21 H24 Br F3 N2 O3 S CC(c1cccc(....
221 4FRJ ic50 = 0.28 uM DWB C22 H16 Cl F N2 O3 COc1ccc2c(....
222 2VNM ic50 = 3 nM CM8 C31 H37 F3 N4 O4 S CCNc1cc(cc....
223 2Q11 Ki = 900 nM XX4 C25 H30 N4 O2 CN(C1CCCCC....
224 3CID ic50 = 5 nM 318 C34 H40 F2 N4 O4 CCCN(CCC)C....
225 3QBH ic50 = 0.15 uM QBH C29 H40 N2 O6 S CCCN1C(COC....
226 3KMY Kd = 32 uM D8Y C13 H13 Cl N2 c1cc(cc(c1....
227 4R92 Ki = 39 nM 3KU C25 H37 N5 O2 CN1C(=O)C(....
228 4DJW Ki = 0.53 uM 0KP C21 H18 N4 O CN1C(=O)C(....
229 3IVH ic50 = 47 nM 1LI C28 H38 F2 N2 O2 CC(=O)NC(C....
230 3MSJ ic50 = 770 uM EV3 C10 H12 Cl N3 O c1cc2c(cc1....
231 3DV1 ic50 = 0.59 uM AR9 C24 H45 N3 O4 CCCCNC(=O)....
232 3BUF Kd = 800 uM AEG C9 H13 N O CC(Cc1ccc(....
233 4H3J Ki = 90 nM 10W C24 H20 F N5 O S CN1C(=O)C2....
234 4PZW ic50 = 0.11 uM 2X4 C19 H18 Cl N3 O3 c1cc2c(cc1....
235 2QZL ic50 = 8 nM IXS C34 H44 F N5 O5 S CC(C)CNC(=....
236 3WB4 ic50 = 220 uM 0B3 C14 H19 N3 O CC1(CC(=O)....
237 3OOZ ic50 = 0.014 uM ZOO C22 H19 F4 N3 O2 CN1C(=O)C(....
238 2PH8 ic50 = 1800 nM 35A C24 H33 N3 O4 S CC1CCc2ccc....
239 4K9H ic50 = 0.076 uM 1QU C33 H37 F3 N4 O4 c1ccc(cc1)....
240 3ZKI - WZV C20 H20 F3 N5 O3 CC1(CC(=O)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ZY0; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 ZY0 1 1
2 VG6 0.619048 0.928571
3 CM7 0.539568 0.717391
4 1QU 0.536232 0.855263
5 CM8 0.525926 0.732558
6 ZYE 0.525547 0.851351
7 ZY1 0.42 0.670213
8 ZY2 0.4 0.642105
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4GID; Ligand: 0GH; Similar sites found: 47
This union binding pocket(no: 1) in the query (biounit: 4gid.bio2) has 98 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 3EMY IVA VAL VAL STA ALA STA 0.000000005367 0.76615
2 1WKR IVA VAL VAL STA ALA STA 0.000000003481 0.74998
3 1J71 THR ILE THR SER 0.000000283 0.74888
4 2H6T IVA VAL VAL STA ALA STA 0.00000003002 0.73666
5 1BXO PP7 0.00000005976 0.63166
6 4L1A AB1 0.0002198 0.53173
7 5UPJ UIN 0.000777 0.51759
8 2R5P MK1 0.0000656 0.51561
9 3MWS 017 0.00005529 0.51529
10 2R5P MK1 0.00007462 0.51319
11 3WSJ MK1 0.00007852 0.50879
12 3WSJ MK1 0.00007852 0.50879
13 1SIV PSI 0.00009072 0.50281
14 8HVP VAL SER GLN ASN LOV ILE VAL 0.0001155 0.50164
15 5FIV 3TL 0.002223 0.49301
16 6FIV 3TL 0.002836 0.48731
17 7HVP ACE SER LEU ASN JG3 ILE VME 0.0001982 0.48553
18 2P3C 3TL 0.0001117 0.48413
19 6UPJ NIU 0.004034 0.47906
20 3KYG 5GP 5GP 0.00351 0.47819
21 3KYG 5GP 5GP 0.003633 0.46977
22 1GOJ ADP 0.0171 0.46596
23 4DS0 A2G GAL NAG FUC 0.02526 0.46337
24 3QSB 743 0.01389 0.4577
25 4M8X KGQ 0.0006965 0.45285
26 3KYF 5GP 5GP 0.0179 0.45146
27 3LRE ADP 0.0277 0.44829
28 3QRC SCR 0.02732 0.44649
29 3QRC SCR 0.02767 0.44593
30 3LRE ADP 0.03167 0.44487
31 3LRE ADP 0.03167 0.44487
32 3D91 REM 0.00000008972 0.44284
33 1K0E TRP 0.02059 0.44078
34 3D91 REM 0.00001768 0.44055
35 3D91 REM 0.000000107 0.44048
36 3ZJX BOG 0.03565 0.44028
37 2PL3 ADP 0.03702 0.43717
38 1Y8E SVR 0.04196 0.43253
39 1MUU SUC 0.04355 0.42466
40 1HMU ASG GCD 0.04272 0.42345
41 4KBA 1QM 0.04008 0.41909
42 1GRN GDP 0.04625 0.4158
43 3UZP 0CK 0.04607 0.41322
44 3UZP 0CK 0.04607 0.41322
45 3NHT U46 0.03474 0.40739
46 2VZZ SCA 0.02544 0.40527
47 4CKU P2F 0.00000124 0.40024
Pocket No.: 2; Query (leader) PDB : 4GID; Ligand: 0GH; Similar sites found: 45
This union binding pocket(no: 2) in the query (biounit: 4gid.bio1) has 102 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 3EMY IVA VAL VAL STA ALA STA 0.000000007392 0.76344
2 1J71 THR ILE THR SER 0.0000002159 0.76007
3 1WKR IVA VAL VAL STA ALA STA 0.000000004628 0.74845
4 2H6T IVA VAL VAL STA ALA STA 0.00000003995 0.73435
5 1BXO PP7 0.0000000434 0.64152
6 4L1A AB1 0.0002456 0.53211
7 2R5P MK1 0.00008287 0.51421
8 3MWS 017 0.00007172 0.51348
9 5UPJ UIN 0.001081 0.51249
10 2R5P MK1 0.00009399 0.51183
11 3WSJ MK1 0.00009994 0.50729
12 3WSJ MK1 0.00009994 0.50729
13 6FIV 3TL 0.001447 0.50562
14 8HVP VAL SER GLN ASN LOV ILE VAL 0.0001301 0.50236
15 5FIV 3TL 0.00172 0.50155
16 1SIV PSI 0.0001144 0.50152
17 2P3C 3TL 0.00005989 0.49783
18 7HVP ACE SER LEU ASN JG3 ILE VME 0.0001508 0.49336
19 1GOJ ADP 0.01498 0.47473
20 3QSB 743 0.008799 0.47119
21 6UPJ NIU 0.006442 0.47045
22 2VDF OCT 0.0007752 0.46291
23 3KYG 5GP 5GP 0.009221 0.45829
24 3LRE ADP 0.02625 0.45444
25 2CJU PHX 0.02582 0.45345
26 3KYG 5GP 5GP 0.008486 0.45331
27 4M8X KGQ 0.0007961 0.45323
28 2ZTG A5A 0.01086 0.45107
29 1OFL NGK GCD 0.01731 0.44992
30 3LRE ADP 0.03412 0.44654
31 3LRE ADP 0.03412 0.44654
32 3D91 REM 0.00000002548 0.44559
33 3D91 REM 0.00000003259 0.44266
34 3ZJX BOG 0.03528 0.44254
35 2PL3 ADP 0.03288 0.4423
36 3D91 REM 0.000007919 0.44224
37 2IU8 PLM 0.01098 0.44148
38 2PKA BEN 0.04355 0.44125
39 2PKA BEN 0.04355 0.44125
40 4NPT 017 0.03357 0.43807
41 1W6P NDG GAL 0.04209 0.43337
42 3HXU A5A 0.02371 0.42225
43 1MUU SUC 0.04799 0.42176
44 3UZP 0CK 0.04093 0.41798
45 3UZP 0CK 0.04093 0.41798
Pocket No.: 3; Query (leader) PDB : 4GID; Ligand: 0GH; Similar sites found: 40
This union binding pocket(no: 3) in the query (biounit: 4gid.bio3) has 86 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 3EMY IVA VAL VAL STA ALA STA 0.000000004326 0.76423
2 1J71 THR ILE THR SER 0.0000001911 0.75356
3 2H6T IVA VAL VAL STA ALA STA 0.00000001658 0.74362
4 1WKR IVA VAL VAL STA ALA STA 0.000000004268 0.73903
5 1BXO PP7 0.00000004499 0.63061
6 4L1A AB1 0.0003321 0.51841
7 5UPJ UIN 0.0006967 0.5161
8 3MWS 017 0.0001045 0.49903
9 3WSJ MK1 0.0001284 0.49526
10 3WSJ MK1 0.0001284 0.49526
11 2R5P MK1 0.0001673 0.49366
12 2R5P MK1 0.0001914 0.49115
13 5FIV 3TL 0.002277 0.48866
14 2VDF OCT 0.001082 0.48803
15 1SIV PSI 0.0001767 0.48628
16 8HVP VAL SER GLN ASN LOV ILE VAL 0.000215 0.48582
17 6FIV 3TL 0.002792 0.48394
18 3KYG 5GP 5GP 0.002547 0.48179
19 6UPJ NIU 0.004149 0.47475
20 3KYG 5GP 5GP 0.003222 0.46872
21 2P3C 3TL 0.0003484 0.4605
22 1GOJ ADP 0.01905 0.45951
23 7HVP ACE SER LEU ASN JG3 ILE VME 0.0006843 0.45914
24 3D91 REM 0.0000001292 0.45461
25 3QSB 743 0.01375 0.45455
26 3D91 REM 0.0000163 0.45219
27 3KYF 5GP 5GP 0.01573 0.45129
28 3D91 REM 0.0000001663 0.45086
29 3QRC SCR 0.009329 0.44693
30 3QRC SCR 0.009487 0.44597
31 2W58 ADP 0.03565 0.43828
32 3LRE ADP 0.03645 0.43717
33 4M8X KGQ 0.001628 0.43447
34 1RYD GLC 0.04474 0.43438
35 1K0E TRP 0.02814 0.43016
36 2OID ANP 0.04035 0.41866
37 2G30 ALA ALA PHE 0.02686 0.41725
38 3LKF PC 0.04859 0.4169
39 4ER2 IVA VAL VAL STA ALA STA 0.00000007533 0.4144
40 4CKU P2F 0.000002494 0.40544
Pocket No.: 4; Query (leader) PDB : 4GID; Ligand: 0GH; Similar sites found: 83
This union binding pocket(no: 4) in the query (biounit: 4gid.bio4) has 33 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 3EMY IVA VAL VAL STA ALA STA 0.0000000003827 0.74889
2 1J71 THR ILE THR SER 0.0000001409 0.70585
3 1WKR IVA VAL VAL STA ALA STA 0.000000001462 0.69571
4 2H6T IVA VAL VAL STA ALA STA 0.00000001619 0.68363
5 3D91 REM 0.000000004349 0.6587
6 3D91 REM 0.00000006762 0.6587
7 3D91 REM 0.000000004544 0.65664
8 4ER2 IVA VAL VAL STA ALA STA 0.000000006524 0.62066
9 1QRP HH0 0.000000001657 0.58985
10 3ZLQ 6T9 0.00000000005621 0.58952
11 1BXO PP7 0.00000001969 0.58171
12 1FQ5 0GM 0.00000001801 0.56964
13 4CKU P2F 0.0000004451 0.5648
14 1LYB IVA VAL VAL STA ALA STA 0.00000002348 0.56435
15 4CKU P2F 0.0000001572 0.55734
16 1ZAP A70 0.00000009101 0.55045
17 1CZI PRO PHI SMC NOR 0.000000007975 0.54638
18 1IZE IVA VAL VAL STA ALA STA 0.00000001269 0.54491
19 3FV3 IVA VAL VAL STA ALA STA 0.00000001617 0.53683
20 2QZX IVA VAL VAL STA ALA STA 0.00000002628 0.5333
21 1QS8 IVA VAL VAL STA ALA STA 0.00000000964 0.51229
22 4L1A AB1 0.0001264 0.49769
23 5UPJ UIN 0.0005722 0.48198
24 3O9L LPN 0.00005216 0.47601
25 3UCB 017 0.00003409 0.47303
26 1GOJ ADP 0.003832 0.47105
27 3MWS 017 0.00005942 0.46597
28 3O9L LPN 0.00009018 0.46571
29 3SM2 478 0.00008928 0.46326
30 3FSM 2NC 0.00006931 0.46314
31 6UPJ NIU 0.001427 0.46272
32 2R5P MK1 0.00009955 0.46097
33 2R5P MK1 0.0001134 0.45883
34 1IDA 0PO 0.00009796 0.45756
35 8HVP VAL SER GLN ASN LOV ILE VAL 0.0001021 0.45719
36 2BJU