Receptor
PDB id Resolution Class Description Source Keywords
2OAH 1.8 Å EC: 3.4.23.46 CRYSTAL STRUCTURE OF HUMAN BETA SECRETASE COMPLEXED WITH INHIBITOR HOMO SAPIENS ASPARTYL PROTEASE BACE HYDROLASE
Ref.: DISCOVERY AND SAR OF ISONICOTINAMIDE BACE-1 INHIBITORS THAT BIND BETA-SECRETASE IN A N-TERMINAL 10S-LOOP DOWN CONFORMATION. BIOORG.MED.CHEM.LETT. V. 17 1788 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
QIN A:902;
Valid;
none;
Kd = 2 uM
507.712 C24 H37 N5 O3 S2 CCCC[...
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 (280)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2HM1 ic50 = 13 nM LIQ C33 H42 F2 N4 O5 S CCCCCS(=O)....
2 2B8L ic50 = 15 nM 5HA C31 H38 N4 O5 S C[C@H](c1c....
3 4LXK ic50 = 0.004 uM 1YT C27 H36 F4 N2 O4 S CC(C)(C)c1....
4 4JPE ic50 = 40 nM 1M7 C19 H21 N5 O CC1(Cc2ccc....
5 4RCE ic50 = 2 nM 3LN C24 H24 N4 O3 CC(C)(C)CO....
6 3L5E ic50 = 27 nM BDW C32 H49 N5 O2 [H]/N=C1/N....
7 4BFD ic50 = 0.096 uM 8T3 C19 H18 Cl F N4 O C[C@]1(C[C....
8 4D89 ic50 = 0.002 uM BXD C28 H38 F4 N2 O5 S CCOC[C@H](....
9 2IQG ic50 = 5 nM F2I C32 H38 F2 I N3 O3 CCCN(CCC)C....
10 3HW1 ic50 = 0.87 mM EV2 C12 H14 N4 c1ccc2c(c1....
11 4JOO ic50 = 36830 nM 1M4 C14 H16 Br N3 O2 CC1(C[C@@]....
12 2ZHR - GLU VAL ASN 1OL ALA GLU PHE n/a n/a
13 2WF1 ic50 = 0.002 uM ZY1 C32 H38 N4 O5 S CCc1cn2c3c....
14 3NSH ic50 = 470 nM 957 C24 H32 F2 N2 O2 S CC(=O)N[C@....
15 5HU1 Ki = 2.2 nM 66F C17 H17 F2 N5 O3 S C[C@]1(CS(....
16 4HZT ic50 = 0.75 uM 0ZA C21 H21 Cl N4 O2 CC1(Cc2cc(....
17 4B78 ic50 = 3.2 uM KGG C23 H23 N3 O2 COc1ccc(cc....
18 5HDU Ki = 1 nM 60W C23 H20 F N7 O2 S [H]/N=C/1N....
19 2P83 ic50 = 11 nM MR0 C33 H40 F2 N4 O5 CCCN(CCC)C....
20 4B1C ic50 = 0.079 uM 1B1 C21 H20 N4 CC#Cc1cc(c....
21 2OAH Kd = 2 uM QIN C24 H37 N5 O3 S2 CCCC[C@@H]....
22 2B8V ic50 = 98 nM 3BN C29 H33 N3 O5 S CN(c1cc(cc....
23 5I3X Kd = 8 nM 68J C37 H39 F N4 O2 CC(C)(C)CC....
24 3FKT ic50 = 2.8 uM SII C28 H34 F N5 O2 CC(=O)Nc1c....
25 3L5D ic50 ~ 78000 nM BDV C21 H33 N5 O2 [H]/N=C1/N....
26 2ZE1 ic50 = 0.6 uM 411 C26 H22 Br N5 O2 [H]/N=C(N)....
27 3K5G ic50 = 0.0025 uM BJC C35 H51 N3 O3 CC(C)c1ccc....
28 4DH6 ic50 = 16.8 nM 0KN C31 H43 N3 O6 C[C@H](C(=....
29 3KMX Kd = 15 uM G00 C12 H17 Cl N2 O S [H]/N=C(/N....
30 2QK5 ic50 = 8 nM CS5 C33 H41 F2 N3 O4 CCCN(CCC)C....
31 3UFL ic50 = 0.15 uM 508 C31 H34 N2 O c1ccc(cc1)....
32 4I12 ic50 = 40 uM 1BC C27 H29 Cl N6 O S CCCc1c(c(c....
33 1YM2 - ACE LEU MET 24O VAL LYT n/a n/a
34 4J1C ic50 = 0.049 uM 1HO C18 H13 F4 N5 O2 c1cc(c(cc1....
35 4N00 ic50 = 9.5 nM 2EX C20 H19 F N4 O3 CN1C(=O)[C....
36 4I0D ic50 = 0.61 uM 1B7 C21 H25 Cl N2 O2 S CCCc1cscc1....
37 4DJX Ki = 59 nM 0KQ C18 H17 Cl N4 O [H]/N=C/1N....
38 4H1E Ki = 3 nM 10J C25 H21 N5 O2 S [H]/N=C/1N....
39 2VNN ic50 = 2 nM CM7 C32 H35 F3 N4 O4 S CCc1cn2c3c....
40 4RRN ic50 = 48 nM 3UW C20 H19 F N4 O3 CN1C(=O)[C....
41 4PZX ic50 = 0.13 uM 2X5 C19 H18 Cl N3 O3 c1cc2c(cc1....
42 4RRS ic50 = 210 nM 3UY C20 H20 F N3 O3 C[C@@]12CC....
43 2WEZ ic50 = 0.023 uM ZYE C33 H38 N4 O4 CCn1ccc2c1....
44 4ZSR ic50 = 36.1 uM 4RY C17 H20 Cl N3 O2 S c1cc(cc(c1....
45 2OHU ic50 = 4.2 uM IP7 C26 H23 N5 O c1ccnc(c1)....
46 4JP9 ic50 = 24 nM 1M5 C20 H20 Cl N3 O2 CC1(C[C@@]....
47 3I25 Ki = 3.1 nM MV7 C45 H55 F2 N5 O10 S C[C@H](c1c....
48 4WTU ic50 = 0.3 nM 3UT C24 H18 F2 N4 O3 c1cc(c(nc1....
49 4XXS ic50 = 52 nM SI5 C17 H18 F2 N4 O S Cn1cc(cn1)....
50 3LPJ ic50 = 120 nM Z75 C35 H44 F2 N4 O3 CCCN(CCC)C....
51 2F3E ic50 = 156 nM AXQ C31 H55 N5 O7 S2 CCCCNC(=O)....
52 2VJ9 ic50 = 180 nM VG7 C29 H40 N4 O3 CCNc1cc(cc....
53 4DPF ic50 = 400 nM 0LG C35 H44 N4 O6 S CC(C)c1ccc....
54 4DJY Ki = 5.4 nM 0KR C21 H20 N4 O [H]/N=C/1N....
55 2OHR ic50 = 100 uM 8IP C17 H16 N4 c1cc(cc(c1....
56 4D88 ic50 = 0.049 uM BXQ C26 H34 F4 N2 O4 S CC(C)(C)c1....
57 5KR8 ic50 = 150 nM 6WE C16 H17 F2 N3 O S Cc1c(c(on1....
58 5HE7 Ki = 5 nM 60X C19 H19 F3 N6 O2 [H]/N=C/1N....
59 2WF2 ic50 = 0.026 uM ZY2 C32 H41 N5 O5 S CCN1CCN2CC....
60 2VKM Ki = 1.8 nM BSD C36 H42 N4 O6 S C[C@H](c1c....
61 4EWO ic50 = 44 nM 996 C26 H40 N4 O2 CC(=O)N[C@....
62 4WY6 ic50 = 1.07 uM 3VP C14 H15 F3 N2 O S c1cc(c(cc1....
63 4J0V ic50 = 0.028 uM 1H7 C18 H15 F2 N5 O2 C[C@]1([C@....
64 3L3A ic50 = 0.42 uM 625 C26 H23 Cl N4 O c1ccc(c(c1....
65 3IXJ ic50 = 0.32 nM 586 C43 H51 F2 N5 O9 S CC(C)[C@@H....
66 5HDV Ki = 15 nM 60V C18 H18 F N7 O2 S [H]/N=C/1N....
67 3L38 ic50 = 0.1 uM 879 C26 H20 Cl N5 O c1ccc(c(c1....
68 5T1U ic50 = 0.069 uM P6U C16 H18 F5 N3 S C[C@]1(CCS....
69 4YBI ic50 = 239 nM 4B2 C15 H14 F2 N4 S C[C@]1(CCS....
70 2VIY ic50 = 1.8 uM VG3 C31 H45 N3 O5 S CCCCCS(=O)....
71 3L5C ic50 = 7000 nM BDQ C24 H28 N6 O2 [H]/N=C1/N....
72 4ZPG Kd = 0.055 uM 4QF C27 H33 F N4 O C[C@H]1C[C....
73 2FDP Ki = 0.026 uM FRP C33 H41 F N4 O3 CCCN(CCC)C....
74 1YM4 ic50 = 0.039 uM GLU VAL ASN 24M ALA n/a n/a
75 4FRK ic50 = 0.008 uM DWD C23 H22 N4 O3 CC(C)COc1c....
76 4KE0 ic50 = 0.017 uM 1R8 C31 H42 N2 O3 CCc1ccc2c(....
77 2G94 Ki = 0.3 nM ZPQ C30 H54 N6 O8 S Cc1cc(n(n1....
78 4I0E - 1B8 C21 H20 Br Cl N4 O2 S CC1(Cc2cc(....
79 4AZY ic50 = 125 nM 7F3 C24 H14 F5 N5 c1cc2c(c(c....
80 5HDX Ki = 48 nM 60U C19 H20 F N7 O2 S [H]/N=C/1N....
81 4B77 ic50 = 7.9 uM 54M C21 H20 N4 O COc1ccc(cc....
82 5HDZ Ki = 45 nM 954 C18 H18 F N7 O S2 [H]/N=C/1N....
83 3VV8 ic50 = 17.1 uM B02 C21 H21 N3 O Cc1cccc(c1....
84 3DUY ic50 = 1.4 uM AFJ C25 H49 N3 O4 S CCCCNC(=O)....
85 4J0T ic50 = 0.148 uM 6T9 C19 H19 F3 N4 O3 CCOc1ccc(n....
86 4ZPE ic50 = 0.45 uM 4QA C29 H37 F N4 O2 CC(C)Oc1cc....
87 4J0Z ic50 = 0.077 uM 1H5 C18 H14 F3 N5 O2 c1cc(c(cc1....
88 5EZZ ic50 = 145 nM 5T6 C22 H18 Cl F2 N3 O2 Cc1cc(ccc1....
89 2VA6 ic50 = 590 nM H24 C19 H21 N3 O2 C[C@]1(CC(....
90 4IVT ic50 = 1.7 uM VTI C20 H19 Cl2 N5 O2 [H]/N=C(NC....
91 3LPI ic50 = 5 nM Z74 C34 H42 F2 N4 O5 S CCCN(CCC)C....
92 4J1F ic50 = 0.012 uM 1HL C19 H15 F4 N5 O2 C[C@]1(C[C....
93 4ZSQ ic50 = 2.25 uM 4RX C17 H20 Cl N3 O2 S c1cc(cc(c1....
94 2OHT ic50 = 9.1 uM IP6 C20 H18 N4 c1cc(cc(c1....
95 3CIC ic50 = 3 nM 316 C35 H42 F2 N4 O4 CCCN(CCC)C....
96 5F01 ic50 = 420 nM 5T7 C18 H17 Cl F2 N4 O2 C[C@]1(C(C....
97 5V0N Ki = 67.1 nM 8W4 C36 H43 N5 O5 S CCc1cn2c3c....
98 3MSK ic50 = 26 uM EV4 C18 H25 Cl N4 O CN(C1CCCCC....
99 3IVI ic50 = 12 nM 2LI C29 H36 F2 N4 O2 CC(=O)N[C@....
100 4B72 ic50 = 0.63 uM 2FB C23 H19 N5 O S Cc1nc2c(s1....
101 2PH6 ic50 = 27 nM 712 C28 H32 F N3 O5 S C[C@H](c1c....
102 4I0F ic50 = 0.45 uM 1BF C21 H21 Cl N4 O2 S CC1(Cc2cc(....
103 5HTZ Ki = 2.4 nM 66J C17 H17 Cl N4 O2 S2 [H]/N=C/1N....
104 4DV9 ic50 = 189 nM 2OP VAL GNC PSA LEU ALA ZAE PLJ n/a n/a
105 3L5F ic50 = 605 nM BDX C19 H33 N3 O [H]/N=C/1N....
106 4ZPF ic50 = 0.18 uM 4QD C29 H38 F N5 O2 C[C@@H](CN....
107 3UDJ ic50 = 242 uM 092 C13 H14 N2 O3 COC(=O)[C@....
108 2OF0 - CMZ C15 H23 N O3 Cc1ccc(c(c....
109 4LXA ic50 = 0.002 uM 1YS C26 H31 F7 N2 O3 S CC(C)(C)c1....
110 3UDR ic50 = 11 uM 09F C19 H21 N3 O3 c1ccc2c(c1....
111 3TPP ic50 = 15 nM 5HA C31 H38 N4 O5 S C[C@H](c1c....
112 3S7M ic50 = 0.06 uM 532 C19 H16 N4 O S CN1C(=O)[C....
113 5KQF ic50 = 0.31 uM 6WD C15 H14 F2 N4 S C[C@]1(C[C....
114 2VJ7 ic50 = 40 nM VG6 C31 H35 F3 N4 O3 CCNc1cc(cc....
115 3ZOV - WZV C20 H20 F3 N5 O3 C[C@]1(CC(....
116 4J0Y ic50 = 0.435 uM 1H6 C18 H15 F2 N5 O2 C[C@]1([C@....
117 4J1E ic50 = 0.019 uM 1HM C19 H14 F5 N5 O2 c1cc(c(cc1....
118 4D8C ic50 = 0.002 uM BXD C28 H38 F4 N2 O5 S CCOC[C@H](....
119 5I3V Kd = 16 nM 68M C25 H32 N4 O Cc1cccnc1c....
120 2NTR - L00 C26 H35 Cl N6 O4 S C[C@H]1C[C....
121 3VV7 ic50 = 4.6 uM 0B1 C21 H21 N3 O2 CN1C(=O)C=....
122 3DV5 ic50 = 0.027 uM BAV C29 H49 N3 O3 C[C@@H]1CC....
123 3L59 Kd = 200 uM BDJ C12 H14 Cl N3 O [H]/N=C1/N....
124 2VIJ - C44 C33 H42 N4 O4 S CCNc1cc(cc....
125 3UDM ic50 = 33 uM 09A C19 H18 N2 O3 c1ccc(cc1)....
126 4DPI ic50 = 78 nM 0N1 C34 H41 N3 O4 Cc1cc2cc(c....
127 4ACX ic50 = 0.00000001 M S8Z C23 H20 F4 N4 O2 COCC#Cc1cc....
128 4KE1 ic50 = 0.0025 uM 1R6 C34 H41 N3 O4 CCc1ccc2c(....
129 3HVG ic50 ~ 2 mM EV0 C7 H11 N3 O CCCC1=CC(=....
130 2WF3 ic50 = 0.019 uM ZY3 C31 H40 N4 O5 S CCNc1cc(cc....
131 3VF3 ic50 = 1.37 uM 0GS C21 H24 Br F3 N2 O3 S CC(c1cccc(....
132 4FRJ ic50 = 0.28 uM DWB C22 H16 Cl F N2 O3 COc1ccc2c(....
133 2VNM ic50 = 3 nM CM8 C31 H37 F3 N4 O4 S CCNc1cc(cc....
134 2Q11 Ki = 900 nM XX4 C25 H30 N4 O2 CN(C1CCCCC....
135 3QBH ic50 = 0.15 uM QBH C29 H40 N2 O6 S CCCN1[C@H]....
136 4R92 Ki = 39 nM 3KU C25 H37 N5 O2 [H]/N=C/1N....
137 3IVH ic50 = 47 nM 1LI C28 H38 F2 N2 O2 CC(=O)N[C@....
138 5HU0 Ki = 595 nM 66H C21 H18 N4 O3 [H]/N=C/1N....
139 3MSJ ic50 = 770 uM EV3 C10 H12 Cl N3 O c1cc2c(cc1....
140 3DV1 ic50 = 0.59 uM AR9 C24 H45 N3 O4 CCCCNC(=O)....
141 5HE4 Ki = 20 nM 60T C19 H19 F3 N6 O2 [H]/N=C/1N....
142 4H3J Ki = 90 nM 10W C24 H20 F N5 O S [H]/N=C/1N....
143 4WY1 ic50 = 5.8 uM 3VO C13 H14 F2 N2 O S c1cc(c(cc1....
144 3OOZ ic50 = 0.014 uM ZOO C22 H19 F4 N3 O2 CN1C(=O)[C....
145 2PH8 ic50 = 1800 nM 35A C24 H33 N3 O4 S C[C@@H]1CC....
146 3IND ic50 = 1.53 uM 593 C20 H25 N3 O CN1C(=O)[C....
147 1TQF ic50 = 1.4 uM 32P C29 H34 F N3 O6 S C[C@H](c1c....
148 2OHN - 4FP C12 H16 F N c1cc(ccc1C....
149 4R95 Ki = 22 nM 3KW C28 H39 N5 O [H]/N=C/1N....
150 2QMG Ki = 0.7 nM SC6 C34 H39 F2 N3 O5 Cc1cc(cc(c....
151 2WJO - QUD C29 H37 N4 O2 c1ccc(cc1)....
152 2XFK ic50 = 3 nM AA9 C35 H47 N5 O5 S CCNc1cc(cc....
153 4FM8 ic50 = 2.4 uM 0UQ C24 H32 F N3 O3 S C[C@H]1C[C....
154 4FRI ic50 = 2.85 uM DWA C21 H18 F N3 O2 COc1ccc(cc....
155 2QP8 ic50 = 8 nM SC7 C31 H43 F2 N3 O4 CCCN(CCC)C....
156 4BEK ic50 = 41.2 uM XK0 C12 H16 N2 O S C[C@]1(CCS....
157 4J1H ic50 = 0.776 uM 1HJ C19 H15 F4 N5 O2 C[C@]1(C[C....
158 4HA5 Ki = 56 nM 13W C17 H16 N4 O S [H]/N=C/1N....
159 5I3W Kd = 0.6 nM 68L C25 H20 Cl N5 O4 c1cc2c(cc1....
160 2WF4 ic50 = 13 nM ZY4 C29 H38 N4 O6 S CCn1cc2c3c....
161 3IN4 ic50 = 0.04 uM BX2 C23 H24 N6 O CCc1cc(cc(....
162 2OHS ic50 = 40 uM 9IP C18 H18 N4 O COc1cc(cnc....
163 3UDH ic50 = 1.1 mM 091 C11 H12 N2 O c1ccc2c(c1....
164 3UDP ic50 = 6 uM 09D C21 H19 Br N2 O3 S c1ccc2c(c1....
165 3RSV ic50 = 0.0007 uM 3RS C27 H33 N3 O2 Cc1ccccc1c....
166 4H3F Ki = 1 nM 10O C24 H22 N6 O2 S [H]/N=C/1N....
167 3LPK Ki = 0.8 nM Z76 C35 H42 F2 N4 O6 S Cc1cccc(c1....
168 3CKP Ki = 5.001 uM 012 C31 H39 N5 O4 CN(C)c1ccc....
169 4J1K ic50 = 0.013 uM 1HG C19 H14 F5 N5 O2 C[C@]1([C@....
170 3PI5 ic50 = 0.95 uM 3P5 C22 H26 Br N O4 S c1cc(cc(c1....
171 3INH ic50 = 0.02 uM 569 C21 H15 F4 N5 O2 CN1C(=O)[C....
172 2HIZ ic50 = 112 nM LIJ C36 H49 N3 O7 S CCCC(CCC)S....
173 2P4J Ki = 1.1 nM 23I C36 H55 N5 O7 S CC(C)C[C@@....
174 4R91 Ki = 430 nM 3KT C24 H42 N4 O [H]/N=C/1N....
175 4ACU ic50 = 0.00000001 M QN7 C24 H20 F3 N5 O COc1cccc(c....
176 2IRZ ic50 = 12 nM I02 C28 H30 F N5 O4 S C[C@H](c1c....
177 5ENM ic50 = 70 nM 5QU C19 H19 F2 N5 O S Cc1c(c(on1....
178 4H3I Ki = 3 nM 10V C24 H22 N6 O2 S [H]/N=C/1N....
179 2QZK ic50 = 27 nM I21 C34 H27 N3 O3 C[C@]1(Cc2....
180 5EZX ic50 = 87 nM 5T5 C19 H16 Cl F2 N3 O3 c1cc(ccc1[....
181 4J0P ic50 = 0.051 uM 1H8 C18 H16 F N5 O2 C[C@]1(CCO....
182 3UDY ic50 = 2 uM 09G C20 H16 Br N3 O3 c1ccc2c(c1....
183 2VIZ ic50 = 605 nM VG4 C33 H44 N4 O5 CCCOc1cc(c....
184 4RCF ic50 = 9 nM 3LO C25 H19 F2 N3 O3 c1cc(c(nc1....
185 4EXG ic50 = 8.5 nM 916 C26 H38 N2 O3 S CC(=O)N[C@....
186 2XFJ ic50 = 13 nM VG5 C32 H45 N5 O4 CCNc1cc(cc....
187 4GID Ki = 0.017 nM 0GH C35 H47 N5 O6 S C[C@H](c1c....
188 2VA7 ic50 = 640 nM C27 C21 H25 N3 O2 C[C@]1(CC(....
189 3BRA Kd = 2000 uM AEF C8 H11 N O c1cc(ccc1C....
190 3KN0 Kd = 100 uM 3TO C20 H23 N3 O C[N@@](Cc1....
191 5IE1 Kd = 140 nM 6BS C25 H31 N3 O Cc1ccccc1c....
192 3MSL ic50 = 7 uM EV5 C19 H27 Cl N4 O CC[C@@H](C....
193 2OHQ ic50 = 25 uM 7IP C20 H20 N2 O COc1cccc(c....
194 4I11 ic50 = 27.2 uM 1CH C20 H22 N2 O2 CC1(Cc2ccc....
195 5I3Y Kd = 0.4 nM 68K C38 H40 F N5 O2 CC(C)(C)CC....
196 3ZMG ic50 = 0.023 uM 6Z0 C18 H14 F3 N5 O2 [H]/N=C1/N....
197 4I0Z ic50 = 0.47 uM 1BB C24 H22 Cl N5 O CC1(Cc2cc(....
198 5F00 ic50 = 250 nM 5T8 C20 H19 Cl N4 O C[C@]1(COC....
199 4B05 Ki = 26 nM 32D C24 H16 F3 N5 c1cc(cc(c1....
200 4DI2 ic50 = 5.5 nM 0K9 C33 H44 N4 O4 S C[C@H](C(=....
201 3OHF ic50 = 94 nM 3HF C36 H46 N4 O4 CCCCN(CCCC....
202 2ZDZ ic50 = 0.7 uM 310 C27 H23 Cl N4 O3 [H]/N=C(N)....
203 4I0G - 1B9 C18 H18 Br Cl N2 O2 S CC1(Cc2cc(....
204 3LNK ic50 = 1150 nM 74A C35 H42 F2 N4 O4 CCCN(CCC)C....
205 4J17 ic50 = 0.054 uM 1HQ C18 H14 F3 N5 O2 c1cc(c(cc1....
206 3IXK ic50 = 6.6 nM 929 C44 H53 F2 N5 O8 S CC(C)[C@@H....
207 4K8S ic50 = 0.036 uM 1QT C32 H44 N2 O3 CCc1ccc2c(....
208 3BUH Kd = 220 uM AED C14 H21 N O c1cc(c(cc1....
209 4FGX ic50 = 73 nM 2OP VAL GNC PSA LEU ALA ZAE n/a n/a
210 4I1C ic50 = 0.4 uM 1BE C24 H27 Cl N4 O2 S CCCc1c(c(c....
211 3EXO ic50 = 24 uM 5MS C18 H18 N4 O2 S Cc1ccc(cc1....
212 3S7L ic50 = 0.08 uM 591 C19 H19 N7 O CCn1cc(cn1....
213 2VJ6 ic50 = 13 nM VG5 C32 H45 N5 O4 CCNc1cc(cc....
214 3L58 ic50 = 8 nM CS5 C33 H41 F2 N3 O4 CCCN(CCC)C....
215 4JPC ic50 = 94 nM 1M6 C21 H20 N4 O2 CC1(C[C@@]....
216 3RU1 Kd = 14.2 uM 3RU C19 H25 N3 O c1ccc2c(c1....
217 3K5F ic50 = 3.7 uM AYH C29 H47 N3 O4 CCCCNC(=O)....
218 3RSX Kd = 38.8 uM RSV C13 H10 N2 S c1cc(nc2c1....
219 4B00 ic50 = 2.44 nM I6X C30 H25 F N4 O CCN1C=C(C=....
220 3VV6 ic50 = 157 uM B00 C14 H15 N3 O CN1C(=O)C=....
221 4DJU Ki = 3.6 uM 0KK C16 H15 N3 O [H]/N=C/1N....
222 2OHK - 1SQ C9 H8 N2 c1ccc2c(c1....
223 3UDN ic50 = 7 uM 09B C20 H17 N3 O3 c1ccc2c(c1....
224 4J1I ic50 = 0.04 uM 1HH C19 H14 F5 N5 O2 C[C@]1([C@....
225 2QMF ic50 = 3 nM CS9 C34 H41 F2 N3 O4 CCCN(CCC)C....
226 5HD0 Ki = 4 nM 60Y C22 H18 F N7 O S [H]/N=C/1N....
227 4I10 ic50 = 0.17 uM 1BS C26 H24 Cl N5 O CC1(Cc2cc(....
228 3IGB ic50 = 38 uM 454 C18 H18 N4 c1ccc(cc1)....
229 1M4H - GLU LEU ASP 1OL VAL GLU PHE n/a n/a
230 2F3F ic50 = 190 nM AXF C24 H42 N4 O4 S2 CCCCNC(=O)....
231 3INF ic50 = 0.04 uM X45 C23 H22 N4 O2 Cc1cc(ccc1....
232 4R93 Ki = 16 nM 779 C26 H39 N5 O2 [H]/N=C/1N....
233 4R5N ic50 = 76 nM 3J9 C20 H20 F N3 O3 C[C@]12CCC....
234 4H3G Ki = 6 nM 10Q C24 H19 N7 O S [H]/N=C/1N....
235 2QU3 ic50 = 0.59 uM 462 C22 H22 Cl N3 O2 S [H]/N=C(N)....
236 4B1E - 6T6 C21 H20 N4 C[C@]1(NC(....
237 4DVF ic50 = 128 nM QSC USC PSA LEU ALA ZAE PLJ n/a n/a
238 4LXM ic50 = 0.088 uM 1YU C26 H31 F7 N2 O3 S CC(C)(C)c1....
239 2OHP ic50 = 94 uM 6IP C15 H15 N3 c1cc(nc(c1....
240 2XFI ic50 = 15 nM XFI C33 H42 N4 O5 S C[C@@H](C(....
241 2IS0 ic50 = 200 nM I03 C28 H32 F N3 O6 S C[C@H](c1c....
242 3K5C ic50 = 17 nM 0BI C35 H45 N3 O4 CC(C)c1ccc....
243 5HE5 Ki = 336 nM 60S C18 H19 F N8 O S [H]/N=C/1N....
244 3LHG ic50 = 0.02 uM Z81 C21 H16 F2 N4 O CN1C(=O)[C....
245 3L5B Kd = 123 uM BDO C15 H20 Cl N3 O [H]/N=C1/N....
246 4B70 ic50 = 6.3 uM WM9 C17 H17 Cl N2 O C[C@@]1(N=....
247 3VEU ic50 = 55 nM 0GO C33 H48 N4 O3 CCCN1CCC[C....
248 4DJV Ki = 0.19 uM 0KM C23 H21 N3 O2 [H]/N=C/1N....
249 4R8Y Ki = 0.64 uM 3KO C24 H40 N4 O2 [H]/N=C/1N....
250 3INE ic50 = 0.17 uM X17 C22 H29 N3 O2 Cc1cc(ccc1....
251 2Q15 Ki = 11 nM 3MR C31 H42 N4 O2 CN(C1CCCCC....
252 2VIE ic50 = 33 nM VG0 C32 H48 N4 O3 CCNc1cc(cc....
253 4FM7 ic50 = 0.1 uM 0UP C24 H32 F N3 O4 S C[C@H]1C[C....
254 1FKN - GLU VAL ASN 1OL ALA GLU PHE n/a n/a
255 4D83 ic50 = 0.055 uM 0GT C27 H34 F2 N2 O3 S CC(C)(C)c1....
256 4ZSP ic50 = 1.83 uM 4RZ C15 H18 Cl N3 O S c1cc(cc(c1....
257 4B1D ic50 = 0.012 uM 6TG C23 H23 N5 O Cc1cc(cc(c....
258 3VG1 ic50 = 0.055 uM 0GT C27 H34 F2 N2 O3 S CC(C)(C)c1....
259 2P8H ic50 = 71 nM MY9 C33 H40 F N5 O6 S C[C@H](c1c....
260 3BUG Kd = 660 uM AEH C10 H15 N O CCc1cc(ccc....
261 2QMD ic50 = 5 nM CS7 C35 H43 F2 N3 O4 CCCN(CCC)C....
262 2WF0 ic50 = 0.21 uM ZY0 C34 H35 F3 N4 O3 CCc1ccnc2c....
263 3IN3 ic50 = 0.06 uM 472 C20 H17 N5 O CN1C(=O)[C....
264 3CIB ic50 = 14 nM 314 C36 H45 F2 N3 O3 CCCN(CCC)C....
265 3OHH ic50 = 18 nM 3HH C34 H37 F2 N5 O4 CCCCN(C)C(....
266 3WB5 ic50 = 18 uM 0B4 C15 H19 N3 O C[C@]1(CC(....
267 4RRO ic50 = 26 nM 3UX C21 H21 F N4 O3 C[C@@]12CC....
268 3CID ic50 = 5 nM 318 C34 H40 F2 N4 O4 CCCN(CCC)C....
269 3KMY Kd = 32 uM D8Y C13 H13 Cl N2 c1cc(cc(c1....
270 4DJW Ki = 0.53 uM 0KP C21 H18 N4 O [H]/N=C/1N....
271 4ZSM - 4RW C8 H14 N2 S C1CC[C@@H]....
272 5ENK ic50 = 8 nM 5QV C20 H19 F2 N5 O S Cc1c(c(on1....
273 3BUF Kd = 800 uM AEG C9 H13 N O C[C@H](Cc1....
274 4PZW ic50 = 0.11 uM 2X4 C19 H18 Cl N3 O3 c1cc2c(cc1....
275 2QZL ic50 = 8 nM IXS C34 H44 F N5 O5 S CC(C)CNC(=....
276 4RCD ic50 = 0.7 nM 3LL C25 H19 F N4 O3 CC1(COC1)C....
277 3WB4 ic50 = 220 uM 0B3 C14 H19 N3 O C[C@]1(CC(....
278 4XKX ic50 = 0.9 nM 43K C24 H15 F2 N5 O2 c1cc(c(nc1....
279 5DQC Ki = 45.6 nM 5E7 C36 H49 N5 O7 S C[C@H](c1c....
280 4K9H ic50 = 0.076 uM 1QU C33 H37 F3 N4 O4 c1ccc(cc1)....
70% Homology Family (281)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2HM1 ic50 = 13 nM LIQ C33 H42 F2 N4 O5 S CCCCCS(=O)....
2 2B8L ic50 = 15 nM 5HA C31 H38 N4 O5 S C[C@H](c1c....
3 4LXK ic50 = 0.004 uM 1YT C27 H36 F4 N2 O4 S CC(C)(C)c1....
4 4JPE ic50 = 40 nM 1M7 C19 H21 N5 O CC1(Cc2ccc....
5 4RCE ic50 = 2 nM 3LN C24 H24 N4 O3 CC(C)(C)CO....
6 3L5E ic50 = 27 nM BDW C32 H49 N5 O2 [H]/N=C1/N....
7 4BFD ic50 = 0.096 uM 8T3 C19 H18 Cl F N4 O C[C@]1(C[C....
8 4D89 ic50 = 0.002 uM BXD C28 H38 F4 N2 O5 S CCOC[C@H](....
9 2IQG ic50 = 5 nM F2I C32 H38 F2 I N3 O3 CCCN(CCC)C....
10 3HW1 ic50 = 0.87 mM EV2 C12 H14 N4 c1ccc2c(c1....
11 4JOO ic50 = 36830 nM 1M4 C14 H16 Br N3 O2 CC1(C[C@@]....
12 2ZHR - GLU VAL ASN 1OL ALA GLU PHE n/a n/a
13 2WF1 ic50 = 0.002 uM ZY1 C32 H38 N4 O5 S CCc1cn2c3c....
14 3NSH ic50 = 470 nM 957 C24 H32 F2 N2 O2 S CC(=O)N[C@....
15 5HU1 Ki = 2.2 nM 66F C17 H17 F2 N5 O3 S C[C@]1(CS(....
16 4HZT ic50 = 0.75 uM 0ZA C21 H21 Cl N4 O2 CC1(Cc2cc(....
17 4B78 ic50 = 3.2 uM KGG C23 H23 N3 O2 COc1ccc(cc....
18 5HDU Ki = 1 nM 60W C23 H20 F N7 O2 S [H]/N=C/1N....
19 2P83 ic50 = 11 nM MR0 C33 H40 F2 N4 O5 CCCN(CCC)C....
20 4B1C ic50 = 0.079 uM 1B1 C21 H20 N4 CC#Cc1cc(c....
21 2OAH Kd = 2 uM QIN C24 H37 N5 O3 S2 CCCC[C@@H]....
22 2B8V ic50 = 98 nM 3BN C29 H33 N3 O5 S CN(c1cc(cc....
23 5I3X Kd = 8 nM 68J C37 H39 F N4 O2 CC(C)(C)CC....
24 3FKT ic50 = 2.8 uM SII C28 H34 F N5 O2 CC(=O)Nc1c....
25 3L5D ic50 ~ 78000 nM BDV C21 H33 N5 O2 [H]/N=C1/N....
26 2ZE1 ic50 = 0.6 uM 411 C26 H22 Br N5 O2 [H]/N=C(N)....
27 3K5G ic50 = 0.0025 uM BJC C35 H51 N3 O3 CC(C)c1ccc....
28 4DH6 ic50 = 16.8 nM 0KN C31 H43 N3 O6 C[C@H](C(=....
29 3KMX Kd = 15 uM G00 C12 H17 Cl N2 O S [H]/N=C(/N....
30 2QK5 ic50 = 8 nM CS5 C33 H41 F2 N3 O4 CCCN(CCC)C....
31 3UFL ic50 = 0.15 uM 508 C31 H34 N2 O c1ccc(cc1)....
32 4I12 ic50 = 40 uM 1BC C27 H29 Cl N6 O S CCCc1c(c(c....
33 1YM2 - ACE LEU MET 24O VAL LYT n/a n/a
34 4J1C ic50 = 0.049 uM 1HO C18 H13 F4 N5 O2 c1cc(c(cc1....
35 4N00 ic50 = 9.5 nM 2EX C20 H19 F N4 O3 CN1C(=O)[C....
36 4I0D ic50 = 0.61 uM 1B7 C21 H25 Cl N2 O2 S CCCc1cscc1....
37 4DJX Ki = 59 nM 0KQ C18 H17 Cl N4 O [H]/N=C/1N....
38 4H1E Ki = 3 nM 10J C25 H21 N5 O2 S [H]/N=C/1N....
39 2VNN ic50 = 2 nM CM7 C32 H35 F3 N4 O4 S CCc1cn2c3c....
40 4RRN ic50 = 48 nM 3UW C20 H19 F N4 O3 CN1C(=O)[C....
41 4PZX ic50 = 0.13 uM 2X5 C19 H18 Cl N3 O3 c1cc2c(cc1....
42 4RRS ic50 = 210 nM 3UY C20 H20 F N3 O3 C[C@@]12CC....
43 2WEZ ic50 = 0.023 uM ZYE C33 H38 N4 O4 CCn1ccc2c1....
44 4ZSR ic50 = 36.1 uM 4RY C17 H20 Cl N3 O2 S c1cc(cc(c1....
45 2OHU ic50 = 4.2 uM IP7 C26 H23 N5 O c1ccnc(c1)....
46 4JP9 ic50 = 24 nM 1M5 C20 H20 Cl N3 O2 CC1(C[C@@]....
47 3I25 Ki = 3.1 nM MV7 C45 H55 F2 N5 O10 S C[C@H](c1c....
48 4WTU ic50 = 0.3 nM 3UT C24 H18 F2 N4 O3 c1cc(c(nc1....
49 4XXS ic50 = 52 nM SI5 C17 H18 F2 N4 O S Cn1cc(cn1)....
50 3LPJ ic50 = 120 nM Z75 C35 H44 F2 N4 O3 CCCN(CCC)C....
51 2F3E ic50 = 156 nM AXQ C31 H55 N5 O7 S2 CCCCNC(=O)....
52 2VJ9 ic50 = 180 nM VG7 C29 H40 N4 O3 CCNc1cc(cc....
53 4DPF ic50 = 400 nM 0LG C35 H44 N4 O6 S CC(C)c1ccc....
54 4DJY Ki = 5.4 nM 0KR C21 H20 N4 O [H]/N=C/1N....
55 2OHR ic50 = 100 uM 8IP C17 H16 N4 c1cc(cc(c1....
56 4D88 ic50 = 0.049 uM BXQ C26 H34 F4 N2 O4 S CC(C)(C)c1....
57 5KR8 ic50 = 150 nM 6WE C16 H17 F2 N3 O S Cc1c(c(on1....
58 5HE7 Ki = 5 nM 60X C19 H19 F3 N6 O2 [H]/N=C/1N....
59 2WF2 ic50 = 0.026 uM ZY2 C32 H41 N5 O5 S CCN1CCN2CC....
60 2VKM Ki = 1.8 nM BSD C36 H42 N4 O6 S C[C@H](c1c....
61 4EWO ic50 = 44 nM 996 C26 H40 N4 O2 CC(=O)N[C@....
62 4WY6 ic50 = 1.07 uM 3VP C14 H15 F3 N2 O S c1cc(c(cc1....
63 4J0V ic50 = 0.028 uM 1H7 C18 H15 F2 N5 O2 C[C@]1([C@....
64 3L3A ic50 = 0.42 uM 625 C26 H23 Cl N4 O c1ccc(c(c1....
65 3IXJ ic50 = 0.32 nM 586 C43 H51 F2 N5 O9 S CC(C)[C@@H....
66 5HDV Ki = 15 nM 60V C18 H18 F N7 O2 S [H]/N=C/1N....
67 3L38 ic50 = 0.1 uM 879 C26 H20 Cl N5 O c1ccc(c(c1....
68 5T1U ic50 = 0.069 uM P6U C16 H18 F5 N3 S C[C@]1(CCS....
69 4YBI ic50 = 239 nM 4B2 C15 H14 F2 N4 S C[C@]1(CCS....
70 2VIY ic50 = 1.8 uM VG3 C31 H45 N3 O5 S CCCCCS(=O)....
71 3L5C ic50 = 7000 nM BDQ C24 H28 N6 O2 [H]/N=C1/N....
72 4ZPG Kd = 0.055 uM 4QF C27 H33 F N4 O C[C@H]1C[C....
73 2FDP Ki = 0.026 uM FRP C33 H41 F N4 O3 CCCN(CCC)C....
74 1YM4 ic50 = 0.039 uM GLU VAL ASN 24M ALA n/a n/a
75 4FRK ic50 = 0.008 uM DWD C23 H22 N4 O3 CC(C)COc1c....
76 4KE0 ic50 = 0.017 uM 1R8 C31 H42 N2 O3 CCc1ccc2c(....
77 2G94 Ki = 0.3 nM ZPQ C30 H54 N6 O8 S Cc1cc(n(n1....
78 4I0E - 1B8 C21 H20 Br Cl N4 O2 S CC1(Cc2cc(....
79 4AZY ic50 = 125 nM 7F3 C24 H14 F5 N5 c1cc2c(c(c....
80 5HDX Ki = 48 nM 60U C19 H20 F N7 O2 S [H]/N=C/1N....
81 4B77 ic50 = 7.9 uM 54M C21 H20 N4 O COc1ccc(cc....
82 5HDZ Ki = 45 nM 954 C18 H18 F N7 O S2 [H]/N=C/1N....
83 3VV8 ic50 = 17.1 uM B02 C21 H21 N3 O Cc1cccc(c1....
84 3DUY ic50 = 1.4 uM AFJ C25 H49 N3 O4 S CCCCNC(=O)....
85 4J0T ic50 = 0.148 uM 6T9 C19 H19 F3 N4 O3 CCOc1ccc(n....
86 4ZPE ic50 = 0.45 uM 4QA C29 H37 F N4 O2 CC(C)Oc1cc....
87 4J0Z ic50 = 0.077 uM 1H5 C18 H14 F3 N5 O2 c1cc(c(cc1....
88 5EZZ ic50 = 145 nM 5T6 C22 H18 Cl F2 N3 O2 Cc1cc(ccc1....
89 2VA6 ic50 = 590 nM H24 C19 H21 N3 O2 C[C@]1(CC(....
90 4IVT ic50 = 1.7 uM VTI C20 H19 Cl2 N5 O2 [H]/N=C(NC....
91 3LPI ic50 = 5 nM Z74 C34 H42 F2 N4 O5 S CCCN(CCC)C....
92 4J1F ic50 = 0.012 uM 1HL C19 H15 F4 N5 O2 C[C@]1(C[C....
93 4ZSQ ic50 = 2.25 uM 4RX C17 H20 Cl N3 O2 S c1cc(cc(c1....
94 2OHT ic50 = 9.1 uM IP6 C20 H18 N4 c1cc(cc(c1....
95 3CIC ic50 = 3 nM 316 C35 H42 F2 N4 O4 CCCN(CCC)C....
96 5F01 ic50 = 420 nM 5T7 C18 H17 Cl F2 N4 O2 C[C@]1(C(C....
97 5V0N Ki = 67.1 nM 8W4 C36 H43 N5 O5 S CCc1cn2c3c....
98 3MSK ic50 = 26 uM EV4 C18 H25 Cl N4 O CN(C1CCCCC....
99 3IVI ic50 = 12 nM 2LI C29 H36 F2 N4 O2 CC(=O)N[C@....
100 4B72 ic50 = 0.63 uM 2FB C23 H19 N5 O S Cc1nc2c(s1....
101 2PH6 ic50 = 27 nM 712 C28 H32 F N3 O5 S C[C@H](c1c....
102 4I0F ic50 = 0.45 uM 1BF C21 H21 Cl N4 O2 S CC1(Cc2cc(....
103 5HTZ Ki = 2.4 nM 66J C17 H17 Cl N4 O2 S2 [H]/N=C/1N....
104 4DV9 ic50 = 189 nM 2OP VAL GNC PSA LEU ALA ZAE PLJ n/a n/a
105 3L5F ic50 = 605 nM BDX C19 H33 N3 O [H]/N=C/1N....
106 4ZPF ic50 = 0.18 uM 4QD C29 H38 F N5 O2 C[C@@H](CN....
107 3UDJ ic50 = 242 uM 092 C13 H14 N2 O3 COC(=O)[C@....
108 2OF0 - CMZ C15 H23 N O3 Cc1ccc(c(c....
109 4LXA ic50 = 0.002 uM 1YS C26 H31 F7 N2 O3 S CC(C)(C)c1....
110 3UDR ic50 = 11 uM 09F C19 H21 N3 O3 c1ccc2c(c1....
111 3TPP ic50 = 15 nM 5HA C31 H38 N4 O5 S C[C@H](c1c....
112 3S7M ic50 = 0.06 uM 532 C19 H16 N4 O S CN1C(=O)[C....
113 5KQF ic50 = 0.31 uM 6WD C15 H14 F2 N4 S C[C@]1(C[C....
114 2VJ7 ic50 = 40 nM VG6 C31 H35 F3 N4 O3 CCNc1cc(cc....
115 3ZOV - WZV C20 H20 F3 N5 O3 C[C@]1(CC(....
116 4J0Y ic50 = 0.435 uM 1H6 C18 H15 F2 N5 O2 C[C@]1([C@....
117 4J1E ic50 = 0.019 uM 1HM C19 H14 F5 N5 O2 c1cc(c(cc1....
118 4D8C ic50 = 0.002 uM BXD C28 H38 F4 N2 O5 S CCOC[C@H](....
119 5I3V Kd = 16 nM 68M C25 H32 N4 O Cc1cccnc1c....
120 2NTR - L00 C26 H35 Cl N6 O4 S C[C@H]1C[C....
121 3VV7 ic50 = 4.6 uM 0B1 C21 H21 N3 O2 CN1C(=O)C=....
122 3DV5 ic50 = 0.027 uM BAV C29 H49 N3 O3 C[C@@H]1CC....
123 3L59 Kd = 200 uM BDJ C12 H14 Cl N3 O [H]/N=C1/N....
124 2VIJ - C44 C33 H42 N4 O4 S CCNc1cc(cc....
125 3UDM ic50 = 33 uM 09A C19 H18 N2 O3 c1ccc(cc1)....
126 4DPI ic50 = 78 nM 0N1 C34 H41 N3 O4 Cc1cc2cc(c....
127 4ACX ic50 = 0.00000001 M S8Z C23 H20 F4 N4 O2 COCC#Cc1cc....
128 4KE1 ic50 = 0.0025 uM 1R6 C34 H41 N3 O4 CCc1ccc2c(....
129 3HVG ic50 ~ 2 mM EV0 C7 H11 N3 O CCCC1=CC(=....
130 2WF3 ic50 = 0.019 uM ZY3 C31 H40 N4 O5 S CCNc1cc(cc....
131 3VF3 ic50 = 1.37 uM 0GS C21 H24 Br F3 N2 O3 S CC(c1cccc(....
132 4FRJ ic50 = 0.28 uM DWB C22 H16 Cl F N2 O3 COc1ccc2c(....
133 2VNM ic50 = 3 nM CM8 C31 H37 F3 N4 O4 S CCNc1cc(cc....
134 2Q11 Ki = 900 nM XX4 C25 H30 N4 O2 CN(C1CCCCC....
135 3QBH ic50 = 0.15 uM QBH C29 H40 N2 O6 S CCCN1[C@H]....
136 4R92 Ki = 39 nM 3KU C25 H37 N5 O2 [H]/N=C/1N....
137 3IVH ic50 = 47 nM 1LI C28 H38 F2 N2 O2 CC(=O)N[C@....
138 5HU0 Ki = 595 nM 66H C21 H18 N4 O3 [H]/N=C/1N....
139 3MSJ ic50 = 770 uM EV3 C10 H12 Cl N3 O c1cc2c(cc1....
140 3DV1 ic50 = 0.59 uM AR9 C24 H45 N3 O4 CCCCNC(=O)....
141 5HE4 Ki = 20 nM 60T C19 H19 F3 N6 O2 [H]/N=C/1N....
142 4H3J Ki = 90 nM 10W C24 H20 F N5 O S [H]/N=C/1N....
143 4WY1 ic50 = 5.8 uM 3VO C13 H14 F2 N2 O S c1cc(c(cc1....
144 3OOZ ic50 = 0.014 uM ZOO C22 H19 F4 N3 O2 CN1C(=O)[C....
145 2PH8 ic50 = 1800 nM 35A C24 H33 N3 O4 S C[C@@H]1CC....
146 3IND ic50 = 1.53 uM 593 C20 H25 N3 O CN1C(=O)[C....
147 1TQF ic50 = 1.4 uM 32P C29 H34 F N3 O6 S C[C@H](c1c....
148 2OHN - 4FP C12 H16 F N c1cc(ccc1C....
149 4R95 Ki = 22 nM 3KW C28 H39 N5 O [H]/N=C/1N....
150 2QMG Ki = 0.7 nM SC6 C34 H39 F2 N3 O5 Cc1cc(cc(c....
151 2WJO - QUD C29 H37 N4 O2 c1ccc(cc1)....
152 2XFK ic50 = 3 nM AA9 C35 H47 N5 O5 S CCNc1cc(cc....
153 4FM8 ic50 = 2.4 uM 0UQ C24 H32 F N3 O3 S C[C@H]1C[C....
154 4FRI ic50 = 2.85 uM DWA C21 H18 F N3 O2 COc1ccc(cc....
155 2QP8 ic50 = 8 nM SC7 C31 H43 F2 N3 O4 CCCN(CCC)C....
156 4BEK ic50 = 41.2 uM XK0 C12 H16 N2 O S C[C@]1(CCS....
157 4J1H ic50 = 0.776 uM 1HJ C19 H15 F4 N5 O2 C[C@]1(C[C....
158 4HA5 Ki = 56 nM 13W C17 H16 N4 O S [H]/N=C/1N....
159 5I3W Kd = 0.6 nM 68L C25 H20 Cl N5 O4 c1cc2c(cc1....
160 2WF4 ic50 = 13 nM ZY4 C29 H38 N4 O6 S CCn1cc2c3c....
161 3IN4 ic50 = 0.04 uM BX2 C23 H24 N6 O CCc1cc(cc(....
162 2OHS ic50 = 40 uM 9IP C18 H18 N4 O COc1cc(cnc....
163 3UDH ic50 = 1.1 mM 091 C11 H12 N2 O c1ccc2c(c1....
164 3UDP ic50 = 6 uM 09D C21 H19 Br N2 O3 S c1ccc2c(c1....
165 3RSV ic50 = 0.0007 uM 3RS C27 H33 N3 O2 Cc1ccccc1c....
166 4H3F Ki = 1 nM 10O C24 H22 N6 O2 S [H]/N=C/1N....
167 3LPK Ki = 0.8 nM Z76 C35 H42 F2 N4 O6 S Cc1cccc(c1....
168 3CKP Ki = 5.001 uM 012 C31 H39 N5 O4 CN(C)c1ccc....
169 4J1K ic50 = 0.013 uM 1HG C19 H14 F5 N5 O2 C[C@]1([C@....
170 3PI5 ic50 = 0.95 uM 3P5 C22 H26 Br N O4 S c1cc(cc(c1....
171 3INH ic50 = 0.02 uM 569 C21 H15 F4 N5 O2 CN1C(=O)[C....
172 2HIZ ic50 = 112 nM LIJ C36 H49 N3 O7 S CCCC(CCC)S....
173 2P4J Ki = 1.1 nM 23I C36 H55 N5 O7 S CC(C)C[C@@....
174 4R91 Ki = 430 nM 3KT C24 H42 N4 O [H]/N=C/1N....
175 4ACU ic50 = 0.00000001 M QN7 C24 H20 F3 N5 O COc1cccc(c....
176 2IRZ ic50 = 12 nM I02 C28 H30 F N5 O4 S C[C@H](c1c....
177 5ENM ic50 = 70 nM 5QU C19 H19 F2 N5 O S Cc1c(c(on1....
178 4H3I Ki = 3 nM 10V C24 H22 N6 O2 S [H]/N=C/1N....
179 2QZK ic50 = 27 nM I21 C34 H27 N3 O3 C[C@]1(Cc2....
180 5EZX ic50 = 87 nM 5T5 C19 H16 Cl F2 N3 O3 c1cc(ccc1[....
181 4J0P ic50 = 0.051 uM 1H8 C18 H16 F N5 O2 C[C@]1(CCO....
182 3UDY ic50 = 2 uM 09G C20 H16 Br N3 O3 c1ccc2c(c1....
183 2VIZ ic50 = 605 nM VG4 C33 H44 N4 O5 CCCOc1cc(c....
184 4RCF ic50 = 9 nM 3LO C25 H19 F2 N3 O3 c1cc(c(nc1....
185 4EXG ic50 = 8.5 nM 916 C26 H38 N2 O3 S CC(=O)N[C@....
186 2XFJ ic50 = 13 nM VG5 C32 H45 N5 O4 CCNc1cc(cc....
187 4GID Ki = 0.017 nM 0GH C35 H47 N5 O6 S C[C@H](c1c....
188 2VA7 ic50 = 640 nM C27 C21 H25 N3 O2 C[C@]1(CC(....
189 3BRA Kd = 2000 uM AEF C8 H11 N O c1cc(ccc1C....
190 3KN0 Kd = 100 uM 3TO C20 H23 N3 O C[N@@](Cc1....
191 5IE1 Kd = 140 nM 6BS C25 H31 N3 O Cc1ccccc1c....
192 3MSL ic50 = 7 uM EV5 C19 H27 Cl N4 O CC[C@@H](C....
193 2OHQ ic50 = 25 uM 7IP C20 H20 N2 O COc1cccc(c....
194 4I11 ic50 = 27.2 uM 1CH C20 H22 N2 O2 CC1(Cc2ccc....
195 5I3Y Kd = 0.4 nM 68K C38 H40 F N5 O2 CC(C)(C)CC....
196 3ZMG ic50 = 0.023 uM 6Z0 C18 H14 F3 N5 O2 [H]/N=C1/N....
197 4I0Z ic50 = 0.47 uM 1BB C24 H22 Cl N5 O CC1(Cc2cc(....
198 5F00 ic50 = 250 nM 5T8 C20 H19 Cl N4 O C[C@]1(COC....
199 4B05 Ki = 26 nM 32D C24 H16 F3 N5 c1cc(cc(c1....
200 4DI2 ic50 = 5.5 nM 0K9 C33 H44 N4 O4 S C[C@H](C(=....
201 3OHF ic50 = 94 nM 3HF C36 H46 N4 O4 CCCCN(CCCC....
202 2ZDZ ic50 = 0.7 uM 310 C27 H23 Cl N4 O3 [H]/N=C(N)....
203 4I0G - 1B9 C18 H18 Br Cl N2 O2 S CC1(Cc2cc(....
204 3LNK ic50 = 1150 nM 74A C35 H42 F2 N4 O4 CCCN(CCC)C....
205 4J17 ic50 = 0.054 uM 1HQ C18 H14 F3 N5 O2 c1cc(c(cc1....
206 3IXK ic50 = 6.6 nM 929 C44 H53 F2 N5 O8 S CC(C)[C@@H....
207 4K8S ic50 = 0.036 uM 1QT C32 H44 N2 O3 CCc1ccc2c(....
208 3BUH Kd = 220 uM AED C14 H21 N O c1cc(c(cc1....
209 4FGX ic50 = 73 nM 2OP VAL GNC PSA LEU ALA ZAE n/a n/a
210 4I1C ic50 = 0.4 uM 1BE C24 H27 Cl N4 O2 S CCCc1c(c(c....
211 3EXO ic50 = 24 uM 5MS C18 H18 N4 O2 S Cc1ccc(cc1....
212 3S7L ic50 = 0.08 uM 591 C19 H19 N7 O CCn1cc(cn1....
213 2VJ6 ic50 = 13 nM VG5 C32 H45 N5 O4 CCNc1cc(cc....
214 3L58 ic50 = 8 nM CS5 C33 H41 F2 N3 O4 CCCN(CCC)C....
215 4JPC ic50 = 94 nM 1M6 C21 H20 N4 O2 CC1(C[C@@]....
216 3RU1 Kd = 14.2 uM 3RU C19 H25 N3 O c1ccc2c(c1....
217 3K5F ic50 = 3.7 uM AYH C29 H47 N3 O4 CCCCNC(=O)....
218 3RSX Kd = 38.8 uM RSV C13 H10 N2 S c1cc(nc2c1....
219 4B00 ic50 = 2.44 nM I6X C30 H25 F N4 O CCN1C=C(C=....
220 3VV6 ic50 = 157 uM B00 C14 H15 N3 O CN1C(=O)C=....
221 4DJU Ki = 3.6 uM 0KK C16 H15 N3 O [H]/N=C/1N....
222 2OHK - 1SQ C9 H8 N2 c1ccc2c(c1....
223 3UDN ic50 = 7 uM 09B C20 H17 N3 O3 c1ccc2c(c1....
224 4J1I ic50 = 0.04 uM 1HH C19 H14 F5 N5 O2 C[C@]1([C@....
225 2QMF ic50 = 3 nM CS9 C34 H41 F2 N3 O4 CCCN(CCC)C....
226 5HD0 Ki = 4 nM 60Y C22 H18 F N7 O S [H]/N=C/1N....
227 4I10 ic50 = 0.17 uM 1BS C26 H24 Cl N5 O CC1(Cc2cc(....
228 3IGB ic50 = 38 uM 454 C18 H18 N4 c1ccc(cc1)....
229 1M4H - GLU LEU ASP 1OL VAL GLU PHE n/a n/a
230 2F3F ic50 = 190 nM AXF C24 H42 N4 O4 S2 CCCCNC(=O)....
231 3INF ic50 = 0.04 uM X45 C23 H22 N4 O2 Cc1cc(ccc1....
232 4R93 Ki = 16 nM 779 C26 H39 N5 O2 [H]/N=C/1N....
233 4R5N ic50 = 76 nM 3J9 C20 H20 F N3 O3 C[C@]12CCC....
234 4H3G Ki = 6 nM 10Q C24 H19 N7 O S [H]/N=C/1N....
235 2QU3 ic50 = 0.59 uM 462 C22 H22 Cl N3 O2 S [H]/N=C(N)....
236 4B1E - 6T6 C21 H20 N4 C[C@]1(NC(....
237 4DVF ic50 = 128 nM QSC USC PSA LEU ALA ZAE PLJ n/a n/a
238 4LXM ic50 = 0.088 uM 1YU C26 H31 F7 N2 O3 S CC(C)(C)c1....
239 2OHP ic50 = 94 uM 6IP C15 H15 N3 c1cc(nc(c1....
240 2XFI ic50 = 15 nM XFI C33 H42 N4 O5 S C[C@@H](C(....
241 2IS0 ic50 = 200 nM I03 C28 H32 F N3 O6 S C[C@H](c1c....
242 3K5C ic50 = 17 nM 0BI C35 H45 N3 O4 CC(C)c1ccc....
243 5HE5 Ki = 336 nM 60S C18 H19 F N8 O S [H]/N=C/1N....
244 3LHG ic50 = 0.02 uM Z81 C21 H16 F2 N4 O CN1C(=O)[C....
245 3L5B Kd = 123 uM BDO C15 H20 Cl N3 O [H]/N=C1/N....
246 4B70 ic50 = 6.3 uM WM9 C17 H17 Cl N2 O C[C@@]1(N=....
247 3VEU ic50 = 55 nM 0GO C33 H48 N4 O3 CCCN1CCC[C....
248 4DJV Ki = 0.19 uM 0KM C23 H21 N3 O2 [H]/N=C/1N....
249 4R8Y Ki = 0.64 uM 3KO C24 H40 N4 O2 [H]/N=C/1N....
250 3INE ic50 = 0.17 uM X17 C22 H29 N3 O2 Cc1cc(ccc1....
251 2Q15 Ki = 11 nM 3MR C31 H42 N4 O2 CN(C1CCCCC....
252 2VIE ic50 = 33 nM VG0 C32 H48 N4 O3 CCNc1cc(cc....
253 4FM7 ic50 = 0.1 uM 0UP C24 H32 F N3 O4 S C[C@H]1C[C....
254 1FKN - GLU VAL ASN 1OL ALA GLU PHE n/a n/a
255 4D83 ic50 = 0.055 uM 0GT C27 H34 F2 N2 O3 S CC(C)(C)c1....
256 4ZSP ic50 = 1.83 uM 4RZ C15 H18 Cl N3 O S c1cc(cc(c1....
257 4B1D ic50 = 0.012 uM 6TG C23 H23 N5 O Cc1cc(cc(c....
258 3VG1 ic50 = 0.055 uM 0GT C27 H34 F2 N2 O3 S CC(C)(C)c1....
259 2P8H ic50 = 71 nM MY9 C33 H40 F N5 O6 S C[C@H](c1c....
260 3BUG Kd = 660 uM AEH C10 H15 N O CCc1cc(ccc....
261 2QMD ic50 = 5 nM CS7 C35 H43 F2 N3 O4 CCCN(CCC)C....
262 2WF0 ic50 = 0.21 uM ZY0 C34 H35 F3 N4 O3 CCc1ccnc2c....
263 3IN3 ic50 = 0.06 uM 472 C20 H17 N5 O CN1C(=O)[C....
264 3CIB ic50 = 14 nM 314 C36 H45 F2 N3 O3 CCCN(CCC)C....
265 3OHH ic50 = 18 nM 3HH C34 H37 F2 N5 O4 CCCCN(C)C(....
266 3WB5 ic50 = 18 uM 0B4 C15 H19 N3 O C[C@]1(CC(....
267 4RRO ic50 = 26 nM 3UX C21 H21 F N4 O3 C[C@@]12CC....
268 3CID ic50 = 5 nM 318 C34 H40 F2 N4 O4 CCCN(CCC)C....
269 3KMY Kd = 32 uM D8Y C13 H13 Cl N2 c1cc(cc(c1....
270 4DJW Ki = 0.53 uM 0KP C21 H18 N4 O [H]/N=C/1N....
271 4ZSM - 4RW C8 H14 N2 S C1CC[C@@H]....
272 5ENK ic50 = 8 nM 5QV C20 H19 F2 N5 O S Cc1c(c(on1....
273 3BUF Kd = 800 uM AEG C9 H13 N O C[C@H](Cc1....
274 4PZW ic50 = 0.11 uM 2X4 C19 H18 Cl N3 O3 c1cc2c(cc1....
275 2QZL ic50 = 8 nM IXS C34 H44 F N5 O5 S CC(C)CNC(=....
276 4RCD ic50 = 0.7 nM 3LL C25 H19 F N4 O3 CC1(COC1)C....
277 3WB4 ic50 = 220 uM 0B3 C14 H19 N3 O C[C@]1(CC(....
278 4XKX ic50 = 0.9 nM 43K C24 H15 F2 N5 O2 c1cc(c(nc1....
279 5DQC Ki = 45.6 nM 5E7 C36 H49 N5 O7 S C[C@H](c1c....
280 4K9H ic50 = 0.076 uM 1QU C33 H37 F3 N4 O4 c1ccc(cc1)....
281 3ZKI - WZV C20 H20 F3 N5 O3 C[C@]1(CC(....
50% Homology Family (281)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2HM1 ic50 = 13 nM LIQ C33 H42 F2 N4 O5 S CCCCCS(=O)....
2 2B8L ic50 = 15 nM 5HA C31 H38 N4 O5 S C[C@H](c1c....
3 4LXK ic50 = 0.004 uM 1YT C27 H36 F4 N2 O4 S CC(C)(C)c1....
4 4JPE ic50 = 40 nM 1M7 C19 H21 N5 O CC1(Cc2ccc....
5 4RCE ic50 = 2 nM 3LN C24 H24 N4 O3 CC(C)(C)CO....
6 3L5E ic50 = 27 nM BDW C32 H49 N5 O2 [H]/N=C1/N....
7 4BFD ic50 = 0.096 uM 8T3 C19 H18 Cl F N4 O C[C@]1(C[C....
8 4D89 ic50 = 0.002 uM BXD C28 H38 F4 N2 O5 S CCOC[C@H](....
9 2IQG ic50 = 5 nM F2I C32 H38 F2 I N3 O3 CCCN(CCC)C....
10 3HW1 ic50 = 0.87 mM EV2 C12 H14 N4 c1ccc2c(c1....
11 4JOO ic50 = 36830 nM 1M4 C14 H16 Br N3 O2 CC1(C[C@@]....
12 2ZHR - GLU VAL ASN 1OL ALA GLU PHE n/a n/a
13 2WF1 ic50 = 0.002 uM ZY1 C32 H38 N4 O5 S CCc1cn2c3c....
14 3NSH ic50 = 470 nM 957 C24 H32 F2 N2 O2 S CC(=O)N[C@....
15 5HU1 Ki = 2.2 nM 66F C17 H17 F2 N5 O3 S C[C@]1(CS(....
16 4HZT ic50 = 0.75 uM 0ZA C21 H21 Cl N4 O2 CC1(Cc2cc(....
17 4B78 ic50 = 3.2 uM KGG C23 H23 N3 O2 COc1ccc(cc....
18 5HDU Ki = 1 nM 60W C23 H20 F N7 O2 S [H]/N=C/1N....
19 2P83 ic50 = 11 nM MR0 C33 H40 F2 N4 O5 CCCN(CCC)C....
20 4B1C ic50 = 0.079 uM 1B1 C21 H20 N4 CC#Cc1cc(c....
21 2OAH Kd = 2 uM QIN C24 H37 N5 O3 S2 CCCC[C@@H]....
22 2B8V ic50 = 98 nM 3BN C29 H33 N3 O5 S CN(c1cc(cc....
23 5I3X Kd = 8 nM 68J C37 H39 F N4 O2 CC(C)(C)CC....
24 3FKT ic50 = 2.8 uM SII C28 H34 F N5 O2 CC(=O)Nc1c....
25 3L5D ic50 ~ 78000 nM BDV C21 H33 N5 O2 [H]/N=C1/N....
26 2ZE1 ic50 = 0.6 uM 411 C26 H22 Br N5 O2 [H]/N=C(N)....
27 3K5G ic50 = 0.0025 uM BJC C35 H51 N3 O3 CC(C)c1ccc....
28 4DH6 ic50 = 16.8 nM 0KN C31 H43 N3 O6 C[C@H](C(=....
29 3KMX Kd = 15 uM G00 C12 H17 Cl N2 O S [H]/N=C(/N....
30 2QK5 ic50 = 8 nM CS5 C33 H41 F2 N3 O4 CCCN(CCC)C....
31 3UFL ic50 = 0.15 uM 508 C31 H34 N2 O c1ccc(cc1)....
32 4I12 ic50 = 40 uM 1BC C27 H29 Cl N6 O S CCCc1c(c(c....
33 1YM2 - ACE LEU MET 24O VAL LYT n/a n/a
34 4J1C ic50 = 0.049 uM 1HO C18 H13 F4 N5 O2 c1cc(c(cc1....
35 4N00 ic50 = 9.5 nM 2EX C20 H19 F N4 O3 CN1C(=O)[C....
36 4I0D ic50 = 0.61 uM 1B7 C21 H25 Cl N2 O2 S CCCc1cscc1....
37 4DJX Ki = 59 nM 0KQ C18 H17 Cl N4 O [H]/N=C/1N....
38 4H1E Ki = 3 nM 10J C25 H21 N5 O2 S [H]/N=C/1N....
39 2VNN ic50 = 2 nM CM7 C32 H35 F3 N4 O4 S CCc1cn2c3c....
40 4RRN ic50 = 48 nM 3UW C20 H19 F N4 O3 CN1C(=O)[C....
41 4PZX ic50 = 0.13 uM 2X5 C19 H18 Cl N3 O3 c1cc2c(cc1....
42 4RRS ic50 = 210 nM 3UY C20 H20 F N3 O3 C[C@@]12CC....
43 2WEZ ic50 = 0.023 uM ZYE C33 H38 N4 O4 CCn1ccc2c1....
44 4ZSR ic50 = 36.1 uM 4RY C17 H20 Cl N3 O2 S c1cc(cc(c1....
45 2OHU ic50 = 4.2 uM IP7 C26 H23 N5 O c1ccnc(c1)....
46 4JP9 ic50 = 24 nM 1M5 C20 H20 Cl N3 O2 CC1(C[C@@]....
47 3I25 Ki = 3.1 nM MV7 C45 H55 F2 N5 O10 S C[C@H](c1c....
48 4WTU ic50 = 0.3 nM 3UT C24 H18 F2 N4 O3 c1cc(c(nc1....
49 4XXS ic50 = 52 nM SI5 C17 H18 F2 N4 O S Cn1cc(cn1)....
50 3LPJ ic50 = 120 nM Z75 C35 H44 F2 N4 O3 CCCN(CCC)C....
51 2F3E ic50 = 156 nM AXQ C31 H55 N5 O7 S2 CCCCNC(=O)....
52 2VJ9 ic50 = 180 nM VG7 C29 H40 N4 O3 CCNc1cc(cc....
53 4DPF ic50 = 400 nM 0LG C35 H44 N4 O6 S CC(C)c1ccc....
54 4DJY Ki = 5.4 nM 0KR C21 H20 N4 O [H]/N=C/1N....
55 2OHR ic50 = 100 uM 8IP C17 H16 N4 c1cc(cc(c1....
56 4D88 ic50 = 0.049 uM BXQ C26 H34 F4 N2 O4 S CC(C)(C)c1....
57 5KR8 ic50 = 150 nM 6WE C16 H17 F2 N3 O S Cc1c(c(on1....
58 5HE7 Ki = 5 nM 60X C19 H19 F3 N6 O2 [H]/N=C/1N....
59 2WF2 ic50 = 0.026 uM ZY2 C32 H41 N5 O5 S CCN1CCN2CC....
60 2VKM Ki = 1.8 nM BSD C36 H42 N4 O6 S C[C@H](c1c....
61 4EWO ic50 = 44 nM 996 C26 H40 N4 O2 CC(=O)N[C@....
62 4WY6 ic50 = 1.07 uM 3VP C14 H15 F3 N2 O S c1cc(c(cc1....
63 4J0V ic50 = 0.028 uM 1H7 C18 H15 F2 N5 O2 C[C@]1([C@....
64 3L3A ic50 = 0.42 uM 625 C26 H23 Cl N4 O c1ccc(c(c1....
65 3IXJ ic50 = 0.32 nM 586 C43 H51 F2 N5 O9 S CC(C)[C@@H....
66 5HDV Ki = 15 nM 60V C18 H18 F N7 O2 S [H]/N=C/1N....
67 3L38 ic50 = 0.1 uM 879 C26 H20 Cl N5 O c1ccc(c(c1....
68 5T1U ic50 = 0.069 uM P6U C16 H18 F5 N3 S C[C@]1(CCS....
69 4YBI ic50 = 239 nM 4B2 C15 H14 F2 N4 S C[C@]1(CCS....
70 2VIY ic50 = 1.8 uM VG3 C31 H45 N3 O5 S CCCCCS(=O)....
71 3L5C ic50 = 7000 nM BDQ C24 H28 N6 O2 [H]/N=C1/N....
72 4ZPG Kd = 0.055 uM 4QF C27 H33 F N4 O C[C@H]1C[C....
73 2FDP Ki = 0.026 uM FRP C33 H41 F N4 O3 CCCN(CCC)C....
74 1YM4 ic50 = 0.039 uM GLU VAL ASN 24M ALA n/a n/a
75 4FRK ic50 = 0.008 uM DWD C23 H22 N4 O3 CC(C)COc1c....
76 4KE0 ic50 = 0.017 uM 1R8 C31 H42 N2 O3 CCc1ccc2c(....
77 2G94 Ki = 0.3 nM ZPQ C30 H54 N6 O8 S Cc1cc(n(n1....
78 4I0E - 1B8 C21 H20 Br Cl N4 O2 S CC1(Cc2cc(....
79 4AZY ic50 = 125 nM 7F3 C24 H14 F5 N5 c1cc2c(c(c....
80 5HDX Ki = 48 nM 60U C19 H20 F N7 O2 S [H]/N=C/1N....
81 4B77 ic50 = 7.9 uM 54M C21 H20 N4 O COc1ccc(cc....
82 5HDZ Ki = 45 nM 954 C18 H18 F N7 O S2 [H]/N=C/1N....
83 3VV8 ic50 = 17.1 uM B02 C21 H21 N3 O Cc1cccc(c1....
84 3DUY ic50 = 1.4 uM AFJ C25 H49 N3 O4 S CCCCNC(=O)....
85 4J0T ic50 = 0.148 uM 6T9 C19 H19 F3 N4 O3 CCOc1ccc(n....
86 4ZPE ic50 = 0.45 uM 4QA C29 H37 F N4 O2 CC(C)Oc1cc....
87 4J0Z ic50 = 0.077 uM 1H5 C18 H14 F3 N5 O2 c1cc(c(cc1....
88 5EZZ ic50 = 145 nM 5T6 C22 H18 Cl F2 N3 O2 Cc1cc(ccc1....
89 2VA6 ic50 = 590 nM H24 C19 H21 N3 O2 C[C@]1(CC(....
90 4IVT ic50 = 1.7 uM VTI C20 H19 Cl2 N5 O2 [H]/N=C(NC....
91 3LPI ic50 = 5 nM Z74 C34 H42 F2 N4 O5 S CCCN(CCC)C....
92 4J1F ic50 = 0.012 uM 1HL C19 H15 F4 N5 O2 C[C@]1(C[C....
93 4ZSQ ic50 = 2.25 uM 4RX C17 H20 Cl N3 O2 S c1cc(cc(c1....
94 2OHT ic50 = 9.1 uM IP6 C20 H18 N4 c1cc(cc(c1....
95 3CIC ic50 = 3 nM 316 C35 H42 F2 N4 O4 CCCN(CCC)C....
96 5F01 ic50 = 420 nM 5T7 C18 H17 Cl F2 N4 O2 C[C@]1(C(C....
97 5V0N Ki = 67.1 nM 8W4 C36 H43 N5 O5 S CCc1cn2c3c....
98 3MSK ic50 = 26 uM EV4 C18 H25 Cl N4 O CN(C1CCCCC....
99 3IVI ic50 = 12 nM 2LI C29 H36 F2 N4 O2 CC(=O)N[C@....
100 4B72 ic50 = 0.63 uM 2FB C23 H19 N5 O S Cc1nc2c(s1....
101 2PH6 ic50 = 27 nM 712 C28 H32 F N3 O5 S C[C@H](c1c....
102 4I0F ic50 = 0.45 uM 1BF C21 H21 Cl N4 O2 S CC1(Cc2cc(....
103 5HTZ Ki = 2.4 nM 66J C17 H17 Cl N4 O2 S2 [H]/N=C/1N....
104 4DV9 ic50 = 189 nM 2OP VAL GNC PSA LEU ALA ZAE PLJ n/a n/a
105 3L5F ic50 = 605 nM BDX C19 H33 N3 O [H]/N=C/1N....
106 4ZPF ic50 = 0.18 uM 4QD C29 H38 F N5 O2 C[C@@H](CN....
107 3UDJ ic50 = 242 uM 092 C13 H14 N2 O3 COC(=O)[C@....
108 2OF0 - CMZ C15 H23 N O3 Cc1ccc(c(c....
109 4LXA ic50 = 0.002 uM 1YS C26 H31 F7 N2 O3 S CC(C)(C)c1....
110 3UDR ic50 = 11 uM 09F C19 H21 N3 O3 c1ccc2c(c1....
111 3TPP ic50 = 15 nM 5HA C31 H38 N4 O5 S C[C@H](c1c....
112 3S7M ic50 = 0.06 uM 532 C19 H16 N4 O S CN1C(=O)[C....
113 5KQF ic50 = 0.31 uM 6WD C15 H14 F2 N4 S C[C@]1(C[C....
114 2VJ7 ic50 = 40 nM VG6 C31 H35 F3 N4 O3 CCNc1cc(cc....
115 3ZOV - WZV C20 H20 F3 N5 O3 C[C@]1(CC(....
116 4J0Y ic50 = 0.435 uM 1H6 C18 H15 F2 N5 O2 C[C@]1([C@....
117 4J1E ic50 = 0.019 uM 1HM C19 H14 F5 N5 O2 c1cc(c(cc1....
118 4D8C ic50 = 0.002 uM BXD C28 H38 F4 N2 O5 S CCOC[C@H](....
119 5I3V Kd = 16 nM 68M C25 H32 N4 O Cc1cccnc1c....
120 2NTR - L00 C26 H35 Cl N6 O4 S C[C@H]1C[C....
121 3VV7 ic50 = 4.6 uM 0B1 C21 H21 N3 O2 CN1C(=O)C=....
122 3DV5 ic50 = 0.027 uM BAV C29 H49 N3 O3 C[C@@H]1CC....
123 3L59 Kd = 200 uM BDJ C12 H14 Cl N3 O [H]/N=C1/N....
124 2VIJ - C44 C33 H42 N4 O4 S CCNc1cc(cc....
125 3UDM ic50 = 33 uM 09A C19 H18 N2 O3 c1ccc(cc1)....
126 4DPI ic50 = 78 nM 0N1 C34 H41 N3 O4 Cc1cc2cc(c....
127 4ACX ic50 = 0.00000001 M S8Z C23 H20 F4 N4 O2 COCC#Cc1cc....
128 4KE1 ic50 = 0.0025 uM 1R6 C34 H41 N3 O4 CCc1ccc2c(....
129 3HVG ic50 ~ 2 mM EV0 C7 H11 N3 O CCCC1=CC(=....
130 2WF3 ic50 = 0.019 uM ZY3 C31 H40 N4 O5 S CCNc1cc(cc....
131 3VF3 ic50 = 1.37 uM 0GS C21 H24 Br F3 N2 O3 S CC(c1cccc(....
132 4FRJ ic50 = 0.28 uM DWB C22 H16 Cl F N2 O3 COc1ccc2c(....
133 2VNM ic50 = 3 nM CM8 C31 H37 F3 N4 O4 S CCNc1cc(cc....
134 2Q11 Ki = 900 nM XX4 C25 H30 N4 O2 CN(C1CCCCC....
135 3QBH ic50 = 0.15 uM QBH C29 H40 N2 O6 S CCCN1[C@H]....
136 4R92 Ki = 39 nM 3KU C25 H37 N5 O2 [H]/N=C/1N....
137 3IVH ic50 = 47 nM 1LI C28 H38 F2 N2 O2 CC(=O)N[C@....
138 5HU0 Ki = 595 nM 66H C21 H18 N4 O3 [H]/N=C/1N....
139 3MSJ ic50 = 770 uM EV3 C10 H12 Cl N3 O c1cc2c(cc1....
140 3DV1 ic50 = 0.59 uM AR9 C24 H45 N3 O4 CCCCNC(=O)....
141 5HE4 Ki = 20 nM 60T C19 H19 F3 N6 O2 [H]/N=C/1N....
142 4H3J Ki = 90 nM 10W C24 H20 F N5 O S [H]/N=C/1N....
143 4WY1 ic50 = 5.8 uM 3VO C13 H14 F2 N2 O S c1cc(c(cc1....
144 3OOZ ic50 = 0.014 uM ZOO C22 H19 F4 N3 O2 CN1C(=O)[C....
145 2PH8 ic50 = 1800 nM 35A C24 H33 N3 O4 S C[C@@H]1CC....
146 3IND ic50 = 1.53 uM 593 C20 H25 N3 O CN1C(=O)[C....
147 1TQF ic50 = 1.4 uM 32P C29 H34 F N3 O6 S C[C@H](c1c....
148 2OHN - 4FP C12 H16 F N c1cc(ccc1C....
149 4R95 Ki = 22 nM 3KW C28 H39 N5 O [H]/N=C/1N....
150 2QMG Ki = 0.7 nM SC6 C34 H39 F2 N3 O5 Cc1cc(cc(c....
151 2WJO - QUD C29 H37 N4 O2 c1ccc(cc1)....
152 2XFK ic50 = 3 nM AA9 C35 H47 N5 O5 S CCNc1cc(cc....
153 4FM8 ic50 = 2.4 uM 0UQ C24 H32 F N3 O3 S C[C@H]1C[C....
154 4FRI ic50 = 2.85 uM DWA C21 H18 F N3 O2 COc1ccc(cc....
155 2QP8 ic50 = 8 nM SC7 C31 H43 F2 N3 O4 CCCN(CCC)C....
156 4BEK ic50 = 41.2 uM XK0 C12 H16 N2 O S C[C@]1(CCS....
157 4J1H ic50 = 0.776 uM 1HJ C19 H15 F4 N5 O2 C[C@]1(C[C....
158 4HA5 Ki = 56 nM 13W C17 H16 N4 O S [H]/N=C/1N....
159 5I3W Kd = 0.6 nM 68L C25 H20 Cl N5 O4 c1cc2c(cc1....
160 2WF4 ic50 = 13 nM ZY4 C29 H38 N4 O6 S CCn1cc2c3c....
161 3IN4 ic50 = 0.04 uM BX2 C23 H24 N6 O CCc1cc(cc(....
162 2OHS ic50 = 40 uM 9IP C18 H18 N4 O COc1cc(cnc....
163 3UDH ic50 = 1.1 mM 091 C11 H12 N2 O c1ccc2c(c1....
164 3UDP ic50 = 6 uM 09D C21 H19 Br N2 O3 S c1ccc2c(c1....
165 3RSV ic50 = 0.0007 uM 3RS C27 H33 N3 O2 Cc1ccccc1c....
166 4H3F Ki = 1 nM 10O C24 H22 N6 O2 S [H]/N=C/1N....
167 3LPK Ki = 0.8 nM Z76 C35 H42 F2 N4 O6 S Cc1cccc(c1....
168 3CKP Ki = 5.001 uM 012 C31 H39 N5 O4 CN(C)c1ccc....
169 4J1K ic50 = 0.013 uM 1HG C19 H14 F5 N5 O2 C[C@]1([C@....
170 3PI5 ic50 = 0.95 uM 3P5 C22 H26 Br N O4 S c1cc(cc(c1....
171 3INH ic50 = 0.02 uM 569 C21 H15 F4 N5 O2 CN1C(=O)[C....
172 2HIZ ic50 = 112 nM LIJ C36 H49 N3 O7 S CCCC(CCC)S....
173 2P4J Ki = 1.1 nM 23I C36 H55 N5 O7 S CC(C)C[C@@....
174 4R91 Ki = 430 nM 3KT C24 H42 N4 O [H]/N=C/1N....
175 4ACU ic50 = 0.00000001 M QN7 C24 H20 F3 N5 O COc1cccc(c....
176 2IRZ ic50 = 12 nM I02 C28 H30 F N5 O4 S C[C@H](c1c....
177 5ENM ic50 = 70 nM 5QU C19 H19 F2 N5 O S Cc1c(c(on1....
178 4H3I Ki = 3 nM 10V C24 H22 N6 O2 S [H]/N=C/1N....
179 2QZK ic50 = 27 nM I21 C34 H27 N3 O3 C[C@]1(Cc2....
180 5EZX ic50 = 87 nM 5T5 C19 H16 Cl F2 N3 O3 c1cc(ccc1[....
181 4J0P ic50 = 0.051 uM 1H8 C18 H16 F N5 O2 C[C@]1(CCO....
182 3UDY ic50 = 2 uM 09G C20 H16 Br N3 O3 c1ccc2c(c1....
183 2VIZ ic50 = 605 nM VG4 C33 H44 N4 O5 CCCOc1cc(c....
184 4RCF ic50 = 9 nM 3LO C25 H19 F2 N3 O3 c1cc(c(nc1....
185 4EXG ic50 = 8.5 nM 916 C26 H38 N2 O3 S CC(=O)N[C@....
186 2XFJ ic50 = 13 nM VG5 C32 H45 N5 O4 CCNc1cc(cc....
187 4GID Ki = 0.017 nM 0GH C35 H47 N5 O6 S C[C@H](c1c....
188 2VA7 ic50 = 640 nM C27 C21 H25 N3 O2 C[C@]1(CC(....
189 3BRA Kd = 2000 uM AEF C8 H11 N O c1cc(ccc1C....
190 3KN0 Kd = 100 uM 3TO C20 H23 N3 O C[N@@](Cc1....
191 5IE1 Kd = 140 nM 6BS C25 H31 N3 O Cc1ccccc1c....
192 3MSL ic50 = 7 uM EV5 C19 H27 Cl N4 O CC[C@@H](C....
193 2OHQ ic50 = 25 uM 7IP C20 H20 N2 O COc1cccc(c....
194 4I11 ic50 = 27.2 uM 1CH C20 H22 N2 O2 CC1(Cc2ccc....
195 5I3Y Kd = 0.4 nM 68K C38 H40 F N5 O2 CC(C)(C)CC....
196 3ZMG ic50 = 0.023 uM 6Z0 C18 H14 F3 N5 O2 [H]/N=C1/N....
197 4I0Z ic50 = 0.47 uM 1BB C24 H22 Cl N5 O CC1(Cc2cc(....
198 5F00 ic50 = 250 nM 5T8 C20 H19 Cl N4 O C[C@]1(COC....
199 4B05 Ki = 26 nM 32D C24 H16 F3 N5 c1cc(cc(c1....
200 4DI2 ic50 = 5.5 nM 0K9 C33 H44 N4 O4 S C[C@H](C(=....
201 3OHF ic50 = 94 nM 3HF C36 H46 N4 O4 CCCCN(CCCC....
202 2ZDZ ic50 = 0.7 uM 310 C27 H23 Cl N4 O3 [H]/N=C(N)....
203 4I0G - 1B9 C18 H18 Br Cl N2 O2 S CC1(Cc2cc(....
204 3LNK ic50 = 1150 nM 74A C35 H42 F2 N4 O4 CCCN(CCC)C....
205 4J17 ic50 = 0.054 uM 1HQ C18 H14 F3 N5 O2 c1cc(c(cc1....
206 3IXK ic50 = 6.6 nM 929 C44 H53 F2 N5 O8 S CC(C)[C@@H....
207 4K8S ic50 = 0.036 uM 1QT C32 H44 N2 O3 CCc1ccc2c(....
208 3BUH Kd = 220 uM AED C14 H21 N O c1cc(c(cc1....
209 4FGX ic50 = 73 nM 2OP VAL GNC PSA LEU ALA ZAE n/a n/a
210 4I1C ic50 = 0.4 uM 1BE C24 H27 Cl N4 O2 S CCCc1c(c(c....
211 3EXO ic50 = 24 uM 5MS C18 H18 N4 O2 S Cc1ccc(cc1....
212 3S7L ic50 = 0.08 uM 591 C19 H19 N7 O CCn1cc(cn1....
213 2VJ6 ic50 = 13 nM VG5 C32 H45 N5 O4 CCNc1cc(cc....
214 3L58 ic50 = 8 nM CS5 C33 H41 F2 N3 O4 CCCN(CCC)C....
215 4JPC ic50 = 94 nM 1M6 C21 H20 N4 O2 CC1(C[C@@]....
216 3RU1 Kd = 14.2 uM 3RU C19 H25 N3 O c1ccc2c(c1....
217 3K5F ic50 = 3.7 uM AYH C29 H47 N3 O4 CCCCNC(=O)....
218 3RSX Kd = 38.8 uM RSV C13 H10 N2 S c1cc(nc2c1....
219 4B00 ic50 = 2.44 nM I6X C30 H25 F N4 O CCN1C=C(C=....
220 3VV6 ic50 = 157 uM B00 C14 H15 N3 O CN1C(=O)C=....
221 4DJU Ki = 3.6 uM 0KK C16 H15 N3 O [H]/N=C/1N....
222 2OHK - 1SQ C9 H8 N2 c1ccc2c(c1....
223 3UDN ic50 = 7 uM 09B C20 H17 N3 O3 c1ccc2c(c1....
224 4J1I ic50 = 0.04 uM 1HH C19 H14 F5 N5 O2 C[C@]1([C@....
225 2QMF ic50 = 3 nM CS9 C34 H41 F2 N3 O4 CCCN(CCC)C....
226 5HD0 Ki = 4 nM 60Y C22 H18 F N7 O S [H]/N=C/1N....
227 4I10 ic50 = 0.17 uM 1BS C26 H24 Cl N5 O CC1(Cc2cc(....
228 3IGB ic50 = 38 uM 454 C18 H18 N4 c1ccc(cc1)....
229 1M4H - GLU LEU ASP 1OL VAL GLU PHE n/a n/a
230 2F3F ic50 = 190 nM AXF C24 H42 N4 O4 S2 CCCCNC(=O)....
231 3INF ic50 = 0.04 uM X45 C23 H22 N4 O2 Cc1cc(ccc1....
232 4R93 Ki = 16 nM 779 C26 H39 N5 O2 [H]/N=C/1N....
233 4R5N ic50 = 76 nM 3J9 C20 H20 F N3 O3 C[C@]12CCC....
234 4H3G Ki = 6 nM 10Q C24 H19 N7 O S [H]/N=C/1N....
235 2QU3 ic50 = 0.59 uM 462 C22 H22 Cl N3 O2 S [H]/N=C(N)....
236 4B1E - 6T6 C21 H20 N4 C[C@]1(NC(....
237 4DVF ic50 = 128 nM QSC USC PSA LEU ALA ZAE PLJ n/a n/a
238 4LXM ic50 = 0.088 uM 1YU C26 H31 F7 N2 O3 S CC(C)(C)c1....
239 2OHP ic50 = 94 uM 6IP C15 H15 N3 c1cc(nc(c1....
240 2XFI ic50 = 15 nM XFI C33 H42 N4 O5 S C[C@@H](C(....
241 2IS0 ic50 = 200 nM I03 C28 H32 F N3 O6 S C[C@H](c1c....
242 3K5C ic50 = 17 nM 0BI C35 H45 N3 O4 CC(C)c1ccc....
243 5HE5 Ki = 336 nM 60S C18 H19 F N8 O S [H]/N=C/1N....
244 3LHG ic50 = 0.02 uM Z81 C21 H16 F2 N4 O CN1C(=O)[C....
245 3L5B Kd = 123 uM BDO C15 H20 Cl N3 O [H]/N=C1/N....
246 4B70 ic50 = 6.3 uM WM9 C17 H17 Cl N2 O C[C@@]1(N=....
247 3VEU ic50 = 55 nM 0GO C33 H48 N4 O3 CCCN1CCC[C....
248 4DJV Ki = 0.19 uM 0KM C23 H21 N3 O2 [H]/N=C/1N....
249 4R8Y Ki = 0.64 uM 3KO C24 H40 N4 O2 [H]/N=C/1N....
250 3INE ic50 = 0.17 uM X17 C22 H29 N3 O2 Cc1cc(ccc1....
251 2Q15 Ki = 11 nM 3MR C31 H42 N4 O2 CN(C1CCCCC....
252 2VIE ic50 = 33 nM VG0 C32 H48 N4 O3 CCNc1cc(cc....
253 4FM7 ic50 = 0.1 uM 0UP C24 H32 F N3 O4 S C[C@H]1C[C....
254 1FKN - GLU VAL ASN 1OL ALA GLU PHE n/a n/a
255 4D83 ic50 = 0.055 uM 0GT C27 H34 F2 N2 O3 S CC(C)(C)c1....
256 4ZSP ic50 = 1.83 uM 4RZ C15 H18 Cl N3 O S c1cc(cc(c1....
257 4B1D ic50 = 0.012 uM 6TG C23 H23 N5 O Cc1cc(cc(c....
258 3VG1 ic50 = 0.055 uM 0GT C27 H34 F2 N2 O3 S CC(C)(C)c1....
259 2P8H ic50 = 71 nM MY9 C33 H40 F N5 O6 S C[C@H](c1c....
260 3BUG Kd = 660 uM AEH C10 H15 N O CCc1cc(ccc....
261 2QMD ic50 = 5 nM CS7 C35 H43 F2 N3 O4 CCCN(CCC)C....
262 2WF0 ic50 = 0.21 uM ZY0 C34 H35 F3 N4 O3 CCc1ccnc2c....
263 3IN3 ic50 = 0.06 uM 472 C20 H17 N5 O CN1C(=O)[C....
264 3CIB ic50 = 14 nM 314 C36 H45 F2 N3 O3 CCCN(CCC)C....
265 3OHH ic50 = 18 nM 3HH C34 H37 F2 N5 O4 CCCCN(C)C(....
266 3WB5 ic50 = 18 uM 0B4 C15 H19 N3 O C[C@]1(CC(....
267 4RRO ic50 = 26 nM 3UX C21 H21 F N4 O3 C[C@@]12CC....
268 3CID ic50 = 5 nM 318 C34 H40 F2 N4 O4 CCCN(CCC)C....
269 3KMY Kd = 32 uM D8Y C13 H13 Cl N2 c1cc(cc(c1....
270 4DJW Ki = 0.53 uM 0KP C21 H18 N4 O [H]/N=C/1N....
271 4ZSM - 4RW C8 H14 N2 S C1CC[C@@H]....
272 5ENK ic50 = 8 nM 5QV C20 H19 F2 N5 O S Cc1c(c(on1....
273 3BUF Kd = 800 uM AEG C9 H13 N O C[C@H](Cc1....
274 4PZW ic50 = 0.11 uM 2X4 C19 H18 Cl N3 O3 c1cc2c(cc1....
275 2QZL ic50 = 8