Receptor
PDB id Resolution Class Description Source Keywords
5YGY 2.3 Å EC: 3.4.23.46 CRYSTAL STRUCTURE OF BACE1 IN COMPLEX WITH (S)-N-(3-(2-AMINO (FLUOROMETHYL)-4 -METHYL-4H-1,3-OXAZIN-4-YL)-4-FLUOROPHENYLC YANOPICOLINAMIDE HOMO SAPIENS BETA-SITE AMYLOID PRECURSOR PROTEIN CLEAVING ENZYME 1 HYDROINHIBITOR COMPLEX
Ref.: RATIONAL DESIGN OF NOVEL 1,3-OXAZINE BASED BETA-SEC (BACE1) INHIBITORS: INCORPORATION OF A DOUBLE BOND P-GP EFFLUX LEADING TO ROBUST A BETA REDUCTION IN T J. MED. CHEM. V. 61 5122 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
0B6 A:509;
Valid;
none;
ic50 = 59 nM
383.352 C19 H15 F2 N5 O2 C[C@]...
IOD A:505;
A:502;
A:503;
A:504;
A:501;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
126.904 I [I-]
GOL A:506;
A:508;
A:507;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
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 (304)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 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 6PZ4 ic50 = 0.4 nM P6J C22 H21 F2 N5 O3 S C[C@]1([C@....
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 6BFW ic50 = 0.22 uM DK7 C22 H32 F2 N2 O4 CC(=O)N[C@....
7 4RCE ic50 = 2 nM 3LN C24 H24 N4 O3 CC(C)(C)CO....
8 5YGX ic50 = 8.74 nM 0B5 C19 H18 F5 N5 O3 C[C@]1([C@....
9 3L5E ic50 = 27 nM BDW C32 H49 N5 O2 [H]/N=C1/N....
10 4BFD ic50 = 0.096 uM 8T3 C19 H18 Cl F N4 O C[C@]1(C[C....
11 4D89 ic50 = 0.002 uM BXD C28 H38 F4 N2 O5 S CCOC[C@H](....
12 2IQG ic50 = 5 nM F2I C32 H38 F2 I N3 O3 CCCN(CCC)C....
13 3HW1 ic50 = 0.87 mM EV2 C12 H14 N4 c1ccc2c(c1....
14 4JOO ic50 = 36830 nM 1M4 C14 H16 Br N3 O2 CC1(C[C@@]....
15 2ZHR - GLU VAL ASN 1OL ALA GLU PHE n/a n/a
16 2WF1 ic50 = 0.002 uM ZY1 C32 H38 N4 O5 S CCc1cn2c3c....
17 3NSH ic50 = 470 nM 957 C24 H32 F2 N2 O2 S CC(=O)N[C@....
18 5HU1 Ki = 2.2 nM 66F C17 H17 F2 N5 O3 S C[C@]1(CS(....
19 4HZT ic50 = 0.75 uM 0ZA C21 H21 Cl N4 O2 CC1(Cc2cc(....
20 6JSE ic50 = 1.7 nM C6R C23 H21 F2 N5 O2 S C[C@]1([C@....
21 4B78 ic50 = 3.2 uM KGG C23 H23 N3 O2 COc1ccc(cc....
22 5HDU Ki = 1 nM 60W C23 H20 F N7 O2 S [H]/N=C/1N....
23 2P83 ic50 = 11 nM MR0 C33 H40 F2 N4 O5 CCCN(CCC)C....
24 6UVV ic50 = 6.64 uM QJV C14 H23 N3 O2 S CCCCNC(=O)....
25 4B1C ic50 = 0.079 uM 1B1 C21 H20 N4 CC#Cc1cc(c....
26 2OAH Kd = 2 uM QIN C24 H37 N5 O3 S2 CCCC[C@@H]....
27 2B8V ic50 = 98 nM 3BN C29 H33 N3 O5 S CN(c1cc(cc....
28 5I3X Kd = 8 nM 68J C37 H39 F N4 O2 CC(C)(C)CC....
29 3FKT ic50 = 2.8 uM SII C28 H34 F N5 O2 CC(=O)Nc1c....
30 3L5D ic50 ~ 78000 nM BDV C21 H33 N5 O2 [H]/N=C1/N....
31 2ZE1 ic50 = 0.6 uM 411 C26 H22 Br N5 O2 [H]/N=C(N)....
32 3K5G ic50 = 0.0025 uM BJC C35 H51 N3 O3 CC(C)c1ccc....
33 4DH6 ic50 = 16.8 nM 0KN C31 H43 N3 O6 C[C@H](C(=....
34 3KMX Kd = 15 uM G00 C12 H17 Cl N2 O S [H]/N=C(/N....
35 2QK5 ic50 = 8 nM CS5 C33 H41 F2 N3 O4 CCCN(CCC)C....
36 3UFL ic50 = 0.15 uM 508 C31 H34 N2 O c1ccc(cc1)....
37 4I12 ic50 = 40 uM 1BC C27 H29 Cl N6 O S CCCc1c(c(c....
38 6UVY ic50 = 0.99 uM QJP C15 H23 N3 O2 S C[C@@H]1C[....
39 1YM2 - ACE LEU MET 24O VAL LYT n/a n/a
40 4J1C ic50 = 0.049 uM 1HO C18 H13 F4 N5 O2 c1cc(c(cc1....
41 4N00 ic50 = 9.5 nM 2EX C20 H19 F N4 O3 CN1C(=O)[C....
42 4I0D ic50 = 0.61 uM 1B7 C21 H25 Cl N2 O2 S CCCc1cscc1....
43 4DJX Ki = 59 nM 0KQ C18 H17 Cl N4 O [H]/N=C/1N....
44 4H1E Ki = 3 nM 10J C25 H21 N5 O2 S [H]/N=C/1N....
45 2VNN ic50 = 2 nM CM7 C32 H35 F3 N4 O4 S CCc1cn2c3c....
46 4RRN ic50 = 48 nM 3UW C20 H19 F N4 O3 CN1C(=O)[C....
47 4PZX ic50 = 0.13 uM 2X5 C19 H18 Cl N3 O3 c1cc2c(cc1....
48 4RRS ic50 = 210 nM 3UY C20 H20 F N3 O3 C[C@@]12CC....
49 2WEZ ic50 = 0.023 uM ZYE C33 H38 N4 O4 CCn1ccc2c1....
50 4ZSR ic50 = 36.1 uM 4RY C17 H20 Cl N3 O2 S c1cc(cc(c1....
51 2OHU ic50 = 4.2 uM IP7 C26 H23 N5 O c1ccnc(c1)....
52 4JP9 ic50 = 24 nM 1M5 C20 H20 Cl N3 O2 CC1(C[C@@]....
53 3I25 Ki = 3.1 nM MV7 C45 H55 F2 N5 O10 S C[C@H](c1c....
54 4WTU ic50 = 0.3 nM 3UT C24 H18 F2 N4 O3 c1cc(c(nc1....
55 4XXS ic50 = 52 nM SI5 C17 H18 F2 N4 O S Cn1cc(cn1)....
56 3LPJ ic50 = 120 nM Z75 C35 H44 F2 N4 O3 CCCN(CCC)C....
57 2F3E ic50 = 156 nM AXQ C31 H55 N5 O7 S2 CCCCNC(=O)....
58 2VJ9 ic50 = 180 nM VG7 C29 H40 N4 O3 CCNc1cc(cc....
59 4DPF ic50 = 400 nM 0LG C35 H44 N4 O6 S CC(C)c1ccc....
60 6UWV ic50 = 0.01 uM QK7 C21 H31 N5 O S C[C@@H]1C[....
61 4DJY Ki = 5.4 nM 0KR C21 H20 N4 O [H]/N=C/1N....
62 2OHR ic50 = 100 uM 8IP C17 H16 N4 c1cc(cc(c1....
63 6BFE ic50 = 1.4 uM DJV C22 H32 F2 N2 O3 CC(=O)N[C@....
64 4D88 ic50 = 0.049 uM BXQ C26 H34 F4 N2 O4 S CC(C)(C)c1....
65 6NV9 Ki = 7 nM L3M C34 H52 N4 O5 S CCC[C@@H](....
66 5KR8 ic50 = 150 nM 6WE C16 H17 F2 N3 O S Cc1c(c(on1....
67 5HE7 Ki = 5 nM 60X C19 H19 F3 N6 O2 [H]/N=C/1N....
68 2WF2 ic50 = 0.026 uM ZY2 C32 H41 N5 O5 S CCN1CCN2CC....
69 2VKM Ki = 1.8 nM BSD C36 H42 N4 O6 S C[C@H](c1c....
70 4EWO ic50 = 44 nM 996 C26 H40 N4 O2 CC(=O)N[C@....
71 4WY6 ic50 = 1.07 uM 3VP C14 H15 F3 N2 O S c1cc(c(cc1....
72 4J0V ic50 = 0.028 uM 1H7 C18 H15 F2 N5 O2 C[C@]1([C@....
73 3L3A ic50 = 0.42 uM 625 C26 H23 Cl N4 O c1ccc(c(c1....
74 6JT3 ic50 = 5 nM C83 C18 H18 F3 N5 O2 S C[C@@H]1[C....
75 3IXJ ic50 = 0.32 nM 586 C43 H51 F2 N5 O9 S CC(C)[C@@H....
76 5HDV Ki = 15 nM 60V C18 H18 F N7 O2 S [H]/N=C/1N....
77 3L38 ic50 = 0.1 uM 879 C26 H20 Cl N5 O c1ccc(c(c1....
78 5T1U ic50 = 0.069 uM P6U C16 H18 F5 N3 S C[C@]1(CCS....
79 4YBI ic50 = 239 nM 4B2 C15 H14 F2 N4 S C[C@]1(CCS....
80 2VIY ic50 = 1.8 uM VG3 C31 H45 N3 O5 S CCCCCS(=O)....
81 3L5C ic50 = 7000 nM BDQ C24 H28 N6 O2 [H]/N=C1/N....
82 4ZPG Kd = 0.055 uM 4QF C27 H33 F N4 O C[C@H]1C[C....
83 2FDP Ki = 0.026 uM FRP C33 H41 F N4 O3 CCCN(CCC)C....
84 1YM4 ic50 = 0.039 uM GLU VAL ASN 24M ALA n/a n/a
85 4FRK ic50 = 0.008 uM DWD C23 H22 N4 O3 CC(C)COc1c....
86 4KE0 ic50 = 0.017 uM 1R8 C31 H42 N2 O3 CCc1ccc2c(....
87 6NW3 Ki = 21 nM L4J C34 H52 N4 O4 S CCCC[C@@H]....
88 2G94 Ki = 0.3 nM ZPQ C30 H54 N6 O8 S Cc1cc(n(n1....
89 4I0E - 1B8 C21 H20 Br Cl N4 O2 S CC1(Cc2cc(....
90 4AZY ic50 = 125 nM 7F3 C24 H14 F5 N5 c1cc2c(c(c....
91 5HDX Ki = 48 nM 60U C19 H20 F N7 O2 S [H]/N=C/1N....
92 4B77 ic50 = 7.9 uM 54M C21 H20 N4 O COc1ccc(cc....
93 5HDZ Ki = 45 nM 954 C18 H18 F N7 O S2 [H]/N=C/1N....
94 3VV8 ic50 = 17.1 uM B02 C21 H21 N3 O Cc1cccc(c1....
95 3DUY ic50 = 1.4 uM AFJ C25 H49 N3 O4 S CCCCNC(=O)....
96 4J0T ic50 = 0.148 uM 6T9 C19 H19 F3 N4 O3 CCOc1ccc(n....
97 4ZPE ic50 = 0.45 uM 4QA C29 H37 F N4 O2 CC(C)Oc1cc....
98 4J0Z ic50 = 0.077 uM 1H5 C18 H14 F3 N5 O2 c1cc(c(cc1....
99 5EZZ ic50 = 145 nM 5T6 C22 H18 Cl F2 N3 O2 Cc1cc(ccc1....
100 2VA6 ic50 = 590 nM H24 C19 H21 N3 O2 C[C@]1(CC(....
101 6EQM ic50 = 30 nM BUH C19 H15 Cl F7 N5 O2 C[C@]1(CO[....
102 4IVT ic50 = 1.7 uM VTI C20 H19 Cl2 N5 O2 [H]/N=C(NC....
103 3LPI ic50 = 5 nM Z74 C34 H42 F2 N4 O5 S CCCN(CCC)C....
104 4J1F ic50 = 0.012 uM 1HL C19 H15 F4 N5 O2 C[C@]1(C[C....
105 4ZSQ ic50 = 2.25 uM 4RX C17 H20 Cl N3 O2 S c1cc(cc(c1....
106 2OHT ic50 = 9.1 uM IP6 C20 H18 N4 c1cc(cc(c1....
107 3CIC ic50 = 3 nM 316 C35 H42 F2 N4 O4 CCCN(CCC)C....
108 5F01 ic50 = 420 nM 5T7 C18 H17 Cl F2 N4 O2 C[C@]1(C(C....
109 5V0N Ki = 67.1 nM 8W4 C36 H43 N5 O5 S CCc1cn2c3c....
110 3MSK ic50 = 26 uM EV4 C18 H25 Cl N4 O CN(C1CCCCC....
111 3IVI ic50 = 12 nM 2LI C29 H36 F2 N4 O2 CC(=O)N[C@....
112 4B72 ic50 = 0.63 uM 2FB C23 H19 N5 O S Cc1nc2c(s1....
113 2PH6 ic50 = 27 nM 712 C28 H32 F N3 O5 S C[C@H](c1c....
114 4I0F ic50 = 0.45 uM 1BF C21 H21 Cl N4 O2 S CC1(Cc2cc(....
115 5HTZ Ki = 2.4 nM 66J C17 H17 Cl N4 O2 S2 [H]/N=C/1N....
116 4DV9 ic50 = 189 nM 2OP VAL GNC PSA LEU ALA ZAE PLJ n/a n/a
117 3L5F ic50 = 605 nM BDX C19 H33 N3 O [H]/N=C/1N....
118 4ZPF ic50 = 0.18 uM 4QD C29 H38 F N5 O2 C[C@@H](CN....
119 3UDJ ic50 = 242 uM 092 C13 H14 N2 O3 COC(=O)[C@....
120 2OF0 - CMZ C15 H23 N O3 Cc1ccc(c(c....
121 4LXA ic50 = 0.002 uM 1YS C26 H31 F7 N2 O3 S CC(C)(C)c1....
122 3UDR ic50 = 11 uM 09F C19 H21 N3 O3 c1ccc2c(c1....
123 3TPP ic50 = 15 nM 5HA C31 H38 N4 O5 S C[C@H](c1c....
124 6BFX ic50 = 0.079 uM DKJ C21 H32 F2 N2 O4 C[C@H]1[C@....
125 6JSF ic50 = 3.3 nM C7X C23 H21 F2 N5 O2 S C[C@]1([C@....
126 3S7M ic50 = 0.06 uM 532 C19 H16 N4 O S CN1C(=O)[C....
127 5KQF ic50 = 0.31 uM 6WD C15 H14 F2 N4 S C[C@]1(C[C....
128 2VJ7 ic50 = 40 nM VG6 C31 H35 F3 N4 O3 CCNc1cc(cc....
129 3ZOV - WZV C20 H20 F3 N5 O3 C[C@]1(CC(....
130 4J0Y ic50 = 0.435 uM 1H6 C18 H15 F2 N5 O2 C[C@]1([C@....
131 6DMI - 5T5 C19 H16 Cl F2 N3 O3 c1cc(ccc1[....
132 4J1E ic50 = 0.019 uM 1HM C19 H14 F5 N5 O2 c1cc(c(cc1....
133 4D8C ic50 = 0.002 uM BXD C28 H38 F4 N2 O5 S CCOC[C@H](....
134 5I3V Kd = 16 nM 68M C25 H32 N4 O Cc1cccnc1c....
135 2NTR - L00 C26 H35 Cl N6 O4 S C[C@H]1C[C....
136 3VV7 ic50 = 4.6 uM 0B1 C21 H21 N3 O2 CN1C(=O)C=....
137 3DV5 ic50 = 0.027 uM BAV C29 H49 N3 O3 C[C@@H]1CC....
138 3L59 Kd = 200 uM BDJ C12 H14 Cl N3 O [H]/N=C1/N....
139 2VIJ - C44 C33 H42 N4 O4 S CCNc1cc(cc....
140 3UDM ic50 = 33 uM 09A C19 H18 N2 O3 c1ccc(cc1)....
141 4DPI ic50 = 78 nM 0N1 C34 H41 N3 O4 Cc1cc2cc(c....
142 4ACX ic50 = 0.00000001 M S8Z C23 H20 F4 N4 O2 COCC#Cc1cc....
143 4KE1 ic50 = 0.0025 uM 1R6 C34 H41 N3 O4 CCc1ccc2c(....
144 6UWP ic50 = 0.028 uM QKA C19 H26 N6 O S C[C@@H]1C[....
145 3HVG ic50 ~ 2 mM EV0 C7 H11 N3 O CCCC1=CC(=....
146 2WF3 ic50 = 0.019 uM ZY3 C31 H40 N4 O5 S CCNc1cc(cc....
147 3VF3 ic50 = 1.37 uM 0GS C21 H24 Br F3 N2 O3 S CC(c1cccc(....
148 4FRJ ic50 = 0.28 uM DWB C22 H16 Cl F N2 O3 COc1ccc2c(....
149 2VNM ic50 = 3 nM CM8 C31 H37 F3 N4 O4 S CCNc1cc(cc....
150 2Q11 Ki = 900 nM XX4 C25 H30 N4 O2 CN(C1CCCCC....
151 6JSG ic50 = 4.6 nM C6U C17 H16 Cl F N4 O S C[C@]1(CCS....
152 6NV7 Ki = 5 nM L3J C32 H46 N4 O5 S CCCN(c1cc2....
153 3QBH ic50 = 0.15 uM QBH C29 H40 N2 O6 S CCCN1[C@H]....
154 4R92 Ki = 39 nM 3KU C25 H37 N5 O2 [H]/N=C/1N....
155 3IVH ic50 = 47 nM 1LI C28 H38 F2 N2 O2 CC(=O)N[C@....
156 5HU0 Ki = 595 nM 66H C21 H18 N4 O3 [H]/N=C/1N....
157 3MSJ ic50 = 770 uM EV3 C10 H12 Cl N3 O c1cc2c(cc1....
158 3DV1 ic50 = 0.59 uM AR9 C24 H45 N3 O4 CCCCNC(=O)....
159 5HE4 Ki = 20 nM 60T C19 H19 F3 N6 O2 [H]/N=C/1N....
160 4H3J Ki = 90 nM 10W C24 H20 F N5 O S [H]/N=C/1N....
161 4WY1 ic50 = 5.8 uM 3VO C13 H14 F2 N2 O S c1cc(c(cc1....
162 3OOZ ic50 = 0.014 uM ZOO C22 H19 F4 N3 O2 CN1C(=O)[C....
163 2PH8 ic50 = 1800 nM 35A C24 H33 N3 O4 S C[C@@H]1CC....
164 3IND ic50 = 1.53 uM 593 C20 H25 N3 O CN1C(=O)[C....
165 1TQF ic50 = 1.4 uM 32P C29 H34 F N3 O6 S C[C@H](c1c....
166 2OHN - 4FP C12 H16 F N c1cc(ccc1C....
167 4R95 Ki = 22 nM 3KW C28 H39 N5 O [H]/N=C/1N....
168 2QMG Ki = 0.7 nM SC6 C34 H39 F2 N3 O5 Cc1cc(cc(c....
169 2WJO - QUD C29 H37 N4 O2 c1ccc(cc1)....
170 2XFK ic50 = 3 nM AA9 C35 H47 N5 O5 S CCNc1cc(cc....
171 4FM8 ic50 = 2.4 uM 0UQ C24 H32 F N3 O3 S C[C@H]1C[C....
172 4FRI ic50 = 2.85 uM DWA C21 H18 F N3 O2 COc1ccc(cc....
173 2QP8 ic50 = 8 nM SC7 C31 H43 F2 N3 O4 CCCN(CCC)C....
174 6UVP - QJM C15 H17 F N4 O2 S c1cc(ncc1F....
175 4BEK ic50 = 41.2 uM XK0 C12 H16 N2 O S C[C@]1(CCS....
176 4J1H ic50 = 0.776 uM 1HJ C19 H15 F4 N5 O2 C[C@]1(C[C....
177 4HA5 Ki = 56 nM 13W C17 H16 N4 O S [H]/N=C/1N....
178 5I3W Kd = 0.6 nM 68L C25 H20 Cl N5 O4 c1cc2c(cc1....
179 6BFD ic50 = 0.005 uM DJS C24 H34 N4 O4 S CC[C@H](C)....
180 2WF4 ic50 = 13 nM ZY4 C29 H38 N4 O6 S CCn1cc2c3c....
181 3IN4 ic50 = 0.04 uM BX2 C23 H24 N6 O CCc1cc(cc(....
182 2OHS ic50 = 40 uM 9IP C18 H18 N4 O COc1cc(cnc....
183 3UDH ic50 = 1.1 mM 091 C11 H12 N2 O c1ccc2c(c1....
184 3UDP ic50 = 6 uM 09D C21 H19 Br N2 O3 S c1ccc2c(c1....
185 3RSV ic50 = 0.0007 uM 3RS C27 H33 N3 O2 Cc1ccccc1c....
186 4H3F Ki = 1 nM 10O C24 H22 N6 O2 S [H]/N=C/1N....
187 3LPK Ki = 0.8 nM Z76 C35 H42 F2 N4 O6 S Cc1cccc(c1....
188 3CKP Ki = 5.001 uM 012 C31 H39 N5 O4 CN(C)c1ccc....
189 4J1K ic50 = 0.013 uM 1HG C19 H14 F5 N5 O2 C[C@]1([C@....
190 3PI5 ic50 = 0.95 uM 3P5 C22 H26 Br N O4 S c1cc(cc(c1....
191 3INH ic50 = 0.02 uM 569 C21 H15 F4 N5 O2 CN1C(=O)[C....
192 2HIZ ic50 = 112 nM LIJ C36 H49 N3 O7 S CCCC(CCC)S....
193 2P4J Ki = 1.1 nM 23I C36 H55 N5 O7 S CC(C)C[C@@....
194 4R91 Ki = 430 nM 3KT C24 H42 N4 O [H]/N=C/1N....
195 4ACU ic50 = 0.00000001 M QN7 C24 H20 F3 N5 O COc1cccc(c....
196 2IRZ ic50 = 12 nM I02 C28 H30 F N5 O4 S C[C@H](c1c....
197 5ENM ic50 = 70 nM 5QU C19 H19 F2 N5 O S Cc1c(c(on1....
198 4H3I Ki = 3 nM 10V C24 H22 N6 O2 S [H]/N=C/1N....
199 2QZK ic50 = 27 nM I21 C34 H27 N3 O3 C[C@]1(Cc2....
200 5EZX ic50 = 87 nM 5T5 C19 H16 Cl F2 N3 O3 c1cc(ccc1[....
201 4J0P ic50 = 0.051 uM 1H8 C18 H16 F N5 O2 C[C@]1(CCO....
202 3UDY ic50 = 2 uM 09G C20 H16 Br N3 O3 c1ccc2c(c1....
203 2VIZ ic50 = 605 nM VG4 C33 H44 N4 O5 CCCOc1cc(c....
204 4RCF ic50 = 9 nM 3LO C25 H19 F2 N3 O3 c1cc(c(nc1....
205 4EXG ic50 = 8.5 nM 916 C26 H38 N2 O3 S CC(=O)N[C@....
206 6C2I ic50 = 0.081 uM EJ7 C18 H18 F N5 O3 C[C@]1([C@....
207 2XFJ ic50 = 13 nM VG5 C32 H45 N5 O4 CCNc1cc(cc....
208 4GID Ki = 0.017 nM 0GH C35 H47 N5 O6 S C[C@H](c1c....
209 6OD6 ic50 = 0.00000001 M M7D C21 H17 F N6 O C[C@]1(Cn2....
210 2VA7 ic50 = 640 nM C27 C21 H25 N3 O2 C[C@]1(CC(....
211 3BRA Kd = 2000 uM AEF C8 H11 N O c1cc(ccc1C....
212 3KN0 Kd = 100 uM 3TO C20 H23 N3 O C[N@@](Cc1....
213 5IE1 Kd = 140 nM 6BS C25 H31 N3 O Cc1ccccc1c....
214 3MSL ic50 = 7 uM EV5 C19 H27 Cl N4 O CC[C@@H](C....
215 2OHQ ic50 = 25 uM 7IP C20 H20 N2 O COc1cccc(c....
216 4I11 ic50 = 27.2 uM 1CH C20 H22 N2 O2 CC1(Cc2ccc....
217 5I3Y Kd = 0.4 nM 68K C38 H40 F N5 O2 CC(C)(C)CC....
218 3ZMG ic50 = 0.023 uM 6Z0 C18 H14 F3 N5 O2 [H]/N=C1/N....
219 4I0Z ic50 = 0.47 uM 1BB C24 H22 Cl N5 O CC1(Cc2cc(....
220 5F00 ic50 = 250 nM 5T8 C20 H19 Cl N4 O C[C@]1(COC....
221 4B05 Ki = 26 nM 32D C24 H16 F3 N5 c1cc(cc(c1....
222 4DI2 ic50 = 5.5 nM 0K9 C33 H44 N4 O4 S C[C@H](C(=....
223 3OHF ic50 = 94 nM 3HF C36 H46 N4 O4 CCCCN(CCCC....
224 2ZDZ ic50 = 0.7 uM 310 C27 H23 Cl N4 O3 [H]/N=C(N)....
225 4I0G - 1B9 C18 H18 Br Cl N2 O2 S CC1(Cc2cc(....
226 3LNK ic50 = 1150 nM 74A C35 H42 F2 N4 O4 CCCN(CCC)C....
227 4J17 ic50 = 0.054 uM 1HQ C18 H14 F3 N5 O2 c1cc(c(cc1....
228 3IXK ic50 = 6.6 nM 929 C44 H53 F2 N5 O8 S CC(C)[C@@H....
229 4K8S ic50 = 0.036 uM 1QT C32 H44 N2 O3 CCc1ccc2c(....
230 3BUH Kd = 220 uM AED C14 H21 N O c1cc(c(cc1....
231 4FGX ic50 = 73 nM 2OP VAL GNC PSA LEU ALA ZAE n/a n/a
232 4I1C ic50 = 0.4 uM 1BE C24 H27 Cl N4 O2 S CCCc1c(c(c....
233 3EXO ic50 = 24 uM 5MS C18 H18 N4 O2 S Cc1ccc(cc1....
234 3S7L ic50 = 0.08 uM 591 C19 H19 N7 O CCn1cc(cn1....
235 2VJ6 ic50 = 13 nM VG5 C32 H45 N5 O4 CCNc1cc(cc....
236 3L58 ic50 = 8 nM CS5 C33 H41 F2 N3 O4 CCCN(CCC)C....
237 4JPC ic50 = 94 nM 1M6 C21 H20 N4 O2 CC1(C[C@@]....
238 3RU1 Kd = 14.2 uM 3RU C19 H25 N3 O c1ccc2c(c1....
239 3K5F ic50 = 3.7 uM AYH C29 H47 N3 O4 CCCCNC(=O)....
240 3RSX Kd = 38.8 uM RSV C13 H10 N2 S c1cc(nc2c1....
241 4B00 ic50 = 2.44 nM I6X C30 H25 F N4 O CCN1C=C(C=....
242 3VV6 ic50 = 157 uM B00 C14 H15 N3 O CN1C(=O)C=....
243 4DJU Ki = 3.6 uM 0KK C16 H15 N3 O [H]/N=C/1N....
244 2OHK - 1SQ C9 H8 N2 c1ccc2c(c1....
245 3UDN ic50 = 7 uM 09B C20 H17 N3 O3 c1ccc2c(c1....
246 4J1I ic50 = 0.04 uM 1HH C19 H14 F5 N5 O2 C[C@]1([C@....
247 2QMF ic50 = 3 nM CS9 C34 H41 F2 N3 O4 CCCN(CCC)C....
248 5HD0 Ki = 4 nM 60Y C22 H18 F N7 O S [H]/N=C/1N....
249 4I10 ic50 = 0.17 uM 1BS C26 H24 Cl N5 O CC1(Cc2cc(....
250 3IGB ic50 = 38 uM 454 C18 H18 N4 c1ccc(cc1)....
251 6FGY ic50 = 70 nM D9W C17 H17 Br N4 O2 C[C@]1(COC....
252 1M4H - GLU LEU ASP 1OL VAL GLU PHE n/a n/a
253 2F3F ic50 = 190 nM AXF C24 H42 N4 O4 S2 CCCCNC(=O)....
254 3INF ic50 = 0.04 uM X45 C23 H22 N4 O2 Cc1cc(ccc1....
255 4R93 Ki = 16 nM 779 C26 H39 N5 O2 [H]/N=C/1N....
256 4R5N ic50 = 76 nM 3J9 C20 H20 F N3 O3 C[C@]12CCC....
257 4H3G Ki = 6 nM 10Q C24 H19 N7 O S [H]/N=C/1N....
258 2QU3 ic50 = 0.59 uM 462 C22 H22 Cl N3 O2 S [H]/N=C(N)....
259 4B1E - 6T6 C21 H20 N4 C[C@]1(NC(....
260 4DVF ic50 = 128 nM QSC USC PSA LEU ALA ZAE PLJ n/a n/a
261 5YGY ic50 = 59 nM 0B6 C19 H15 F2 N5 O2 C[C@]1(C=C....
262 4LXM ic50 = 0.088 uM 1YU C26 H31 F7 N2 O3 S CC(C)(C)c1....
263 2OHP ic50 = 94 uM 6IP C15 H15 N3 c1cc(nc(c1....
264 2XFI ic50 = 15 nM XFI C33 H42 N4 O5 S C[C@@H](C(....
265 2IS0 ic50 = 200 nM I03 C28 H32 F N3 O6 S C[C@H](c1c....
266 3K5C ic50 = 17 nM 0BI C35 H45 N3 O4 CC(C)c1ccc....
267 5HE5 Ki = 336 nM 60S C18 H19 F N8 O S [H]/N=C/1N....
268 3LHG ic50 = 0.02 uM Z81 C21 H16 F2 N4 O CN1C(=O)[C....
269 3L5B Kd = 123 uM BDO C15 H20 Cl N3 O [H]/N=C1/N....
270 4B70 ic50 = 6.3 uM WM9 C17 H17 Cl N2 O C[C@@]1(N=....
271 3VEU ic50 = 55 nM 0GO C33 H48 N4 O3 CCCN1CCC[C....
272 4DJV Ki = 0.19 uM 0KM C23 H21 N3 O2 [H]/N=C/1N....
273 4R8Y Ki = 0.64 uM 3KO C24 H40 N4 O2 [H]/N=C/1N....
274 3INE ic50 = 0.17 uM X17 C22 H29 N3 O2 Cc1cc(ccc1....
275 2Q15 Ki = 11 nM 3MR C31 H42 N4 O2 CN(C1CCCCC....
276 2VIE ic50 = 33 nM VG0 C32 H48 N4 O3 CCNc1cc(cc....
277 4FM7 ic50 = 0.1 uM 0UP C24 H32 F N3 O4 S C[C@H]1C[C....
278 1FKN - GLU VAL ASN 1OL ALA GLU PHE n/a n/a
279 4D83 ic50 = 0.055 uM 0GT C27 H34 F2 N2 O3 S CC(C)(C)c1....
280 4ZSP ic50 = 1.83 uM 4RZ C15 H18 Cl N3 O S c1cc(cc(c1....
281 4B1D ic50 = 0.012 uM 6TG C23 H23 N5 O Cc1cc(cc(c....
282 3VG1 ic50 = 0.055 uM 0GT C27 H34 F2 N2 O3 S CC(C)(C)c1....
283 2P8H ic50 = 71 nM MY9 C33 H40 F N5 O6 S C[C@H](c1c....
284 3BUG Kd = 660 uM AEH C10 H15 N O CCc1cc(ccc....
285 2QMD ic50 = 5 nM CS7 C35 H43 F2 N3 O4 CCCN(CCC)C....
286 2WF0 ic50 = 0.21 uM ZY0 C34 H35 F3 N4 O3 CCc1ccnc2c....
287 3IN3 ic50 = 0.06 uM 472 C20 H17 N5 O CN1C(=O)[C....
288 3CIB ic50 = 14 nM 314 C36 H45 F2 N3 O3 CCCN(CCC)C....
289 3OHH ic50 = 18 nM 3HH C34 H37 F2 N5 O4 CCCCN(C)C(....
290 3WB5 ic50 = 18 uM 0B4 C15 H19 N3 O C[C@]1(CC(....
291 4RRO ic50 = 26 nM 3UX C21 H21 F N4 O3 C[C@@]12CC....
292 3CID ic50 = 5 nM 318 C34 H40 F2 N4 O4 CCCN(CCC)C....
293 3KMY Kd = 32 uM D8Y C13 H13 Cl N2 c1cc(cc(c1....
294 4DJW Ki = 0.53 uM 0KP C21 H18 N4 O [H]/N=C/1N....
295 4ZSM - 4RW C8 H14 N2 S C1CC[C@@H]....
296 5ENK ic50 = 8 nM 5QV C20 H19 F2 N5 O S Cc1c(c(on1....
297 3BUF Kd = 800 uM AEG C9 H13 N O C[C@H](Cc1....
298 4PZW ic50 = 0.11 uM 2X4 C19 H18 Cl N3 O3 c1cc2c(cc1....
299 2QZL ic50 = 8 nM IXS C34 H44 F N5 O5 S CC(C)CNC(=....
300 4RCD ic50 = 0.7 nM 3LL C25 H19 F N4 O3 CC1(COC1)C....
301 3WB4 ic50 = 220 uM 0B3 C14 H19 N3 O C[C@]1(CC(....
302 4XKX ic50 = 0.9 nM 43K C24 H15 F2 N5 O2 c1cc(c(nc1....
303 5DQC Ki = 45.6 nM 5E7 C36 H49 N5 O7 S C[C@H](c1c....
304 4K9H ic50 = 0.076 uM 1QU C33 H37 F3 N4 O4 c1ccc(cc1)....
70% Homology Family (307)
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 6PZ4 ic50 = 0.4 nM P6J C22 H21 F2 N5 O3 S C[C@]1([C@....
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 6BFW ic50 = 0.22 uM DK7 C22 H32 F2 N2 O4 CC(=O)N[C@....
7 4RCE ic50 = 2 nM 3LN C24 H24 N4 O3 CC(C)(C)CO....
8 5YGX ic50 = 8.74 nM 0B5 C19 H18 F5 N5 O3 C[C@]1([C@....
9 3L5E ic50 = 27 nM BDW C32 H49 N5 O2 [H]/N=C1/N....
10 4BFD ic50 = 0.096 uM 8T3 C19 H18 Cl F N4 O C[C@]1(C[C....
11 4D89 ic50 = 0.002 uM BXD C28 H38 F4 N2 O5 S CCOC[C@H](....
12 2IQG ic50 = 5 nM F2I C32 H38 F2 I N3 O3 CCCN(CCC)C....
13 3HW1 ic50 = 0.87 mM EV2 C12 H14 N4 c1ccc2c(c1....
14 4JOO ic50 = 36830 nM 1M4 C14 H16 Br N3 O2 CC1(C[C@@]....
15 2ZHR - GLU VAL ASN 1OL ALA GLU PHE n/a n/a
16 2WF1 ic50 = 0.002 uM ZY1 C32 H38 N4 O5 S CCc1cn2c3c....
17 3NSH ic50 = 470 nM 957 C24 H32 F2 N2 O2 S CC(=O)N[C@....
18 5HU1 Ki = 2.2 nM 66F C17 H17 F2 N5 O3 S C[C@]1(CS(....
19 4HZT ic50 = 0.75 uM 0ZA C21 H21 Cl N4 O2 CC1(Cc2cc(....
20 6JSE ic50 = 1.7 nM C6R C23 H21 F2 N5 O2 S C[C@]1([C@....
21 4B78 ic50 = 3.2 uM KGG C23 H23 N3 O2 COc1ccc(cc....
22 5HDU Ki = 1 nM 60W C23 H20 F N7 O2 S [H]/N=C/1N....
23 2P83 ic50 = 11 nM MR0 C33 H40 F2 N4 O5 CCCN(CCC)C....
24 6UVV ic50 = 6.64 uM QJV C14 H23 N3 O2 S CCCCNC(=O)....
25 4B1C ic50 = 0.079 uM 1B1 C21 H20 N4 CC#Cc1cc(c....
26 2OAH Kd = 2 uM QIN C24 H37 N5 O3 S2 CCCC[C@@H]....
27 2B8V ic50 = 98 nM 3BN C29 H33 N3 O5 S CN(c1cc(cc....
28 5I3X Kd = 8 nM 68J C37 H39 F N4 O2 CC(C)(C)CC....
29 3FKT ic50 = 2.8 uM SII C28 H34 F N5 O2 CC(=O)Nc1c....
30 3L5D ic50 ~ 78000 nM BDV C21 H33 N5 O2 [H]/N=C1/N....
31 2ZE1 ic50 = 0.6 uM 411 C26 H22 Br N5 O2 [H]/N=C(N)....
32 3K5G ic50 = 0.0025 uM BJC C35 H51 N3 O3 CC(C)c1ccc....
33 4DH6 ic50 = 16.8 nM 0KN C31 H43 N3 O6 C[C@H](C(=....
34 3KMX Kd = 15 uM G00 C12 H17 Cl N2 O S [H]/N=C(/N....
35 2QK5 ic50 = 8 nM CS5 C33 H41 F2 N3 O4 CCCN(CCC)C....
36 3UFL ic50 = 0.15 uM 508 C31 H34 N2 O c1ccc(cc1)....
37 4I12 ic50 = 40 uM 1BC C27 H29 Cl N6 O S CCCc1c(c(c....
38 6UVY ic50 = 0.99 uM QJP C15 H23 N3 O2 S C[C@@H]1C[....
39 1YM2 - ACE LEU MET 24O VAL LYT n/a n/a
40 4J1C ic50 = 0.049 uM 1HO C18 H13 F4 N5 O2 c1cc(c(cc1....
41 4N00 ic50 = 9.5 nM 2EX C20 H19 F N4 O3 CN1C(=O)[C....
42 4I0D ic50 = 0.61 uM 1B7 C21 H25 Cl N2 O2 S CCCc1cscc1....
43 4DJX Ki = 59 nM 0KQ C18 H17 Cl N4 O [H]/N=C/1N....
44 4H1E Ki = 3 nM 10J C25 H21 N5 O2 S [H]/N=C/1N....
45 2VNN ic50 = 2 nM CM7 C32 H35 F3 N4 O4 S CCc1cn2c3c....
46 4RRN ic50 = 48 nM 3UW C20 H19 F N4 O3 CN1C(=O)[C....
47 4PZX ic50 = 0.13 uM 2X5 C19 H18 Cl N3 O3 c1cc2c(cc1....
48 4RRS ic50 = 210 nM 3UY C20 H20 F N3 O3 C[C@@]12CC....
49 2WEZ ic50 = 0.023 uM ZYE C33 H38 N4 O4 CCn1ccc2c1....
50 4ZSR ic50 = 36.1 uM 4RY C17 H20 Cl N3 O2 S c1cc(cc(c1....
51 2OHU ic50 = 4.2 uM IP7 C26 H23 N5 O c1ccnc(c1)....
52 4JP9 ic50 = 24 nM 1M5 C20 H20 Cl N3 O2 CC1(C[C@@]....
53 3I25 Ki = 3.1 nM MV7 C45 H55 F2 N5 O10 S C[C@H](c1c....
54 4WTU ic50 = 0.3 nM 3UT C24 H18 F2 N4 O3 c1cc(c(nc1....
55 4XXS ic50 = 52 nM SI5 C17 H18 F2 N4 O S Cn1cc(cn1)....
56 3LPJ ic50 = 120 nM Z75 C35 H44 F2 N4 O3 CCCN(CCC)C....
57 2F3E ic50 = 156 nM AXQ C31 H55 N5 O7 S2 CCCCNC(=O)....
58 2VJ9 ic50 = 180 nM VG7 C29 H40 N4 O3 CCNc1cc(cc....
59 4DPF ic50 = 400 nM 0LG C35 H44 N4 O6 S CC(C)c1ccc....
60 6UWV ic50 = 0.01 uM QK7 C21 H31 N5 O S C[C@@H]1C[....
61 4DJY Ki = 5.4 nM 0KR C21 H20 N4 O [H]/N=C/1N....
62 2OHR ic50 = 100 uM 8IP C17 H16 N4 c1cc(cc(c1....
63 6BFE ic50 = 1.4 uM DJV C22 H32 F2 N2 O3 CC(=O)N[C@....
64 4D88 ic50 = 0.049 uM BXQ C26 H34 F4 N2 O4 S CC(C)(C)c1....
65 6NV9 Ki = 7 nM L3M C34 H52 N4 O5 S CCC[C@@H](....
66 5KR8 ic50 = 150 nM 6WE C16 H17 F2 N3 O S Cc1c(c(on1....
67 5HE7 Ki = 5 nM 60X C19 H19 F3 N6 O2 [H]/N=C/1N....
68 2WF2 ic50 = 0.026 uM ZY2 C32 H41 N5 O5 S CCN1CCN2CC....
69 2VKM Ki = 1.8 nM BSD C36 H42 N4 O6 S C[C@H](c1c....
70 4EWO ic50 = 44 nM 996 C26 H40 N4 O2 CC(=O)N[C@....
71 4WY6 ic50 = 1.07 uM 3VP C14 H15 F3 N2 O S c1cc(c(cc1....
72 4J0V ic50 = 0.028 uM 1H7 C18 H15 F2 N5 O2 C[C@]1([C@....
73 3L3A ic50 = 0.42 uM 625 C26 H23 Cl N4 O c1ccc(c(c1....
74 6JT3 ic50 = 5 nM C83 C18 H18 F3 N5 O2 S C[C@@H]1[C....
75 3IXJ ic50 = 0.32 nM 586 C43 H51 F2 N5 O9 S CC(C)[C@@H....
76 5HDV Ki = 15 nM 60V C18 H18 F N7 O2 S [H]/N=C/1N....
77 3L38 ic50 = 0.1 uM 879 C26 H20 Cl N5 O c1ccc(c(c1....
78 5T1U ic50 = 0.069 uM P6U C16 H18 F5 N3 S C[C@]1(CCS....
79 4YBI ic50 = 239 nM 4B2 C15 H14 F2 N4 S C[C@]1(CCS....
80 2VIY ic50 = 1.8 uM VG3 C31 H45 N3 O5 S CCCCCS(=O)....
81 3L5C ic50 = 7000 nM BDQ C24 H28 N6 O2 [H]/N=C1/N....
82 4ZPG Kd = 0.055 uM 4QF C27 H33 F N4 O C[C@H]1C[C....
83 2FDP Ki = 0.026 uM FRP C33 H41 F N4 O3 CCCN(CCC)C....
84 1YM4 ic50 = 0.039 uM GLU VAL ASN 24M ALA n/a n/a
85 4FRK ic50 = 0.008 uM DWD C23 H22 N4 O3 CC(C)COc1c....
86 4KE0 ic50 = 0.017 uM 1R8 C31 H42 N2 O3 CCc1ccc2c(....
87 6NW3 Ki = 21 nM L4J C34 H52 N4 O4 S CCCC[C@@H]....
88 2G94 Ki = 0.3 nM ZPQ C30 H54 N6 O8 S Cc1cc(n(n1....
89 4I0E - 1B8 C21 H20 Br Cl N4 O2 S CC1(Cc2cc(....
90 4AZY ic50 = 125 nM 7F3 C24 H14 F5 N5 c1cc2c(c(c....
91 5HDX Ki = 48 nM 60U C19 H20 F N7 O2 S [H]/N=C/1N....
92 4B77 ic50 = 7.9 uM 54M C21 H20 N4 O COc1ccc(cc....
93 5HDZ Ki = 45 nM 954 C18 H18 F N7 O S2 [H]/N=C/1N....
94 3VV8 ic50 = 17.1 uM B02 C21 H21 N3 O Cc1cccc(c1....
95 3DUY ic50 = 1.4 uM AFJ C25 H49 N3 O4 S CCCCNC(=O)....
96 4J0T ic50 = 0.148 uM 6T9 C19 H19 F3 N4 O3 CCOc1ccc(n....
97 4ZPE ic50 = 0.45 uM 4QA C29 H37 F N4 O2 CC(C)Oc1cc....
98 4J0Z ic50 = 0.077 uM 1H5 C18 H14 F3 N5 O2 c1cc(c(cc1....
99 5EZZ ic50 = 145 nM 5T6 C22 H18 Cl F2 N3 O2 Cc1cc(ccc1....
100 2VA6 ic50 = 590 nM H24 C19 H21 N3 O2 C[C@]1(CC(....
101 6EQM ic50 = 30 nM BUH C19 H15 Cl F7 N5 O2 C[C@]1(CO[....
102 4IVT ic50 = 1.7 uM VTI C20 H19 Cl2 N5 O2 [H]/N=C(NC....
103 3LPI ic50 = 5 nM Z74 C34 H42 F2 N4 O5 S CCCN(CCC)C....
104 4J1F ic50 = 0.012 uM 1HL C19 H15 F4 N5 O2 C[C@]1(C[C....
105 4ZSQ ic50 = 2.25 uM 4RX C17 H20 Cl N3 O2 S c1cc(cc(c1....
106 2OHT ic50 = 9.1 uM IP6 C20 H18 N4 c1cc(cc(c1....
107 3CIC ic50 = 3 nM 316 C35 H42 F2 N4 O4 CCCN(CCC)C....
108 5F01 ic50 = 420 nM 5T7 C18 H17 Cl F2 N4 O2 C[C@]1(C(C....
109 5V0N Ki = 67.1 nM 8W4 C36 H43 N5 O5 S CCc1cn2c3c....
110 3MSK ic50 = 26 uM EV4 C18 H25 Cl N4 O CN(C1CCCCC....
111 3IVI ic50 = 12 nM 2LI C29 H36 F2 N4 O2 CC(=O)N[C@....
112 4B72 ic50 = 0.63 uM 2FB C23 H19 N5 O S Cc1nc2c(s1....
113 2PH6 ic50 = 27 nM 712 C28 H32 F N3 O5 S C[C@H](c1c....
114 4I0F ic50 = 0.45 uM 1BF C21 H21 Cl N4 O2 S CC1(Cc2cc(....
115 5HTZ Ki = 2.4 nM 66J C17 H17 Cl N4 O2 S2 [H]/N=C/1N....
116 4DV9 ic50 = 189 nM 2OP VAL GNC PSA LEU ALA ZAE PLJ n/a n/a
117 3L5F ic50 = 605 nM BDX C19 H33 N3 O [H]/N=C/1N....
118 4ZPF ic50 = 0.18 uM 4QD C29 H38 F N5 O2 C[C@@H](CN....
119 3UDJ ic50 = 242 uM 092 C13 H14 N2 O3 COC(=O)[C@....
120 2OF0 - CMZ C15 H23 N O3 Cc1ccc(c(c....
121 4LXA ic50 = 0.002 uM 1YS C26 H31 F7 N2 O3 S CC(C)(C)c1....
122 3UDR ic50 = 11 uM 09F C19 H21 N3 O3 c1ccc2c(c1....
123 3TPP ic50 = 15 nM 5HA C31 H38 N4 O5 S C[C@H](c1c....
124 6BFX ic50 = 0.079 uM DKJ C21 H32 F2 N2 O4 C[C@H]1[C@....
125 6JSF ic50 = 3.3 nM C7X C23 H21 F2 N5 O2 S C[C@]1([C@....
126 3S7M ic50 = 0.06 uM 532 C19 H16 N4 O S CN1C(=O)[C....
127 5KQF ic50 = 0.31 uM 6WD C15 H14 F2 N4 S C[C@]1(C[C....
128 2VJ7 ic50 = 40 nM VG6 C31 H35 F3 N4 O3 CCNc1cc(cc....
129 3ZOV - WZV C20 H20 F3 N5 O3 C[C@]1(CC(....
130 4J0Y ic50 = 0.435 uM 1H6 C18 H15 F2 N5 O2 C[C@]1([C@....
131 6DMI - 5T5 C19 H16 Cl F2 N3 O3 c1cc(ccc1[....
132 4J1E ic50 = 0.019 uM 1HM C19 H14 F5 N5 O2 c1cc(c(cc1....
133 4D8C ic50 = 0.002 uM BXD C28 H38 F4 N2 O5 S CCOC[C@H](....
134 5I3V Kd = 16 nM 68M C25 H32 N4 O Cc1cccnc1c....
135 2NTR - L00 C26 H35 Cl N6 O4 S C[C@H]1C[C....
136 3VV7 ic50 = 4.6 uM 0B1 C21 H21 N3 O2 CN1C(=O)C=....
137 3DV5 ic50 = 0.027 uM BAV C29 H49 N3 O3 C[C@@H]1CC....
138 3L59 Kd = 200 uM BDJ C12 H14 Cl N3 O [H]/N=C1/N....
139 2VIJ - C44 C33 H42 N4 O4 S CCNc1cc(cc....
140 3UDM ic50 = 33 uM 09A C19 H18 N2 O3 c1ccc(cc1)....
141 4DPI ic50 = 78 nM 0N1 C34 H41 N3 O4 Cc1cc2cc(c....
142 4ACX ic50 = 0.00000001 M S8Z C23 H20 F4 N4 O2 COCC#Cc1cc....
143 4KE1 ic50 = 0.0025 uM 1R6 C34 H41 N3 O4 CCc1ccc2c(....
144 6UWP ic50 = 0.028 uM QKA C19 H26 N6 O S C[C@@H]1C[....
145 3HVG ic50 ~ 2 mM EV0 C7 H11 N3 O CCCC1=CC(=....
146 2WF3 ic50 = 0.019 uM ZY3 C31 H40 N4 O5 S CCNc1cc(cc....
147 3VF3 ic50 = 1.37 uM 0GS C21 H24 Br F3 N2 O3 S CC(c1cccc(....
148 4FRJ ic50 = 0.28 uM DWB C22 H16 Cl F N2 O3 COc1ccc2c(....
149 2VNM ic50 = 3 nM CM8 C31 H37 F3 N4 O4 S CCNc1cc(cc....
150 2Q11 Ki = 900 nM XX4 C25 H30 N4 O2 CN(C1CCCCC....
151 6JSG ic50 = 4.6 nM C6U C17 H16 Cl F N4 O S C[C@]1(CCS....
152 6NV7 Ki = 5 nM L3J C32 H46 N4 O5 S CCCN(c1cc2....
153 3QBH ic50 = 0.15 uM QBH C29 H40 N2 O6 S CCCN1[C@H]....
154 4R92 Ki = 39 nM 3KU C25 H37 N5 O2 [H]/N=C/1N....
155 3IVH ic50 = 47 nM 1LI C28 H38 F2 N2 O2 CC(=O)N[C@....
156 5HU0 Ki = 595 nM 66H C21 H18 N4 O3 [H]/N=C/1N....
157 3MSJ ic50 = 770 uM EV3 C10 H12 Cl N3 O c1cc2c(cc1....
158 3DV1 ic50 = 0.59 uM AR9 C24 H45 N3 O4 CCCCNC(=O)....
159 5HE4 Ki = 20 nM 60T C19 H19 F3 N6 O2 [H]/N=C/1N....
160 4H3J Ki = 90 nM 10W C24 H20 F N5 O S [H]/N=C/1N....
161 4WY1 ic50 = 5.8 uM 3VO C13 H14 F2 N2 O S c1cc(c(cc1....
162 3OOZ ic50 = 0.014 uM ZOO C22 H19 F4 N3 O2 CN1C(=O)[C....
163 2PH8 ic50 = 1800 nM 35A C24 H33 N3 O4 S C[C@@H]1CC....
164 3IND ic50 = 1.53 uM 593 C20 H25 N3 O CN1C(=O)[C....
165 1TQF ic50 = 1.4 uM 32P C29 H34 F N3 O6 S C[C@H](c1c....
166 2OHN - 4FP C12 H16 F N c1cc(ccc1C....
167 4R95 Ki = 22 nM 3KW C28 H39 N5 O [H]/N=C/1N....
168 2QMG Ki = 0.7 nM SC6 C34 H39 F2 N3 O5 Cc1cc(cc(c....
169 2WJO - QUD C29 H37 N4 O2 c1ccc(cc1)....
170 2XFK ic50 = 3 nM AA9 C35 H47 N5 O5 S CCNc1cc(cc....
171 4FM8 ic50 = 2.4 uM 0UQ C24 H32 F N3 O3 S C[C@H]1C[C....
172 4FRI ic50 = 2.85 uM DWA C21 H18 F N3 O2 COc1ccc(cc....
173 2QP8 ic50 = 8 nM SC7 C31 H43 F2 N3 O4 CCCN(CCC)C....
174 6UVP - QJM C15 H17 F N4 O2 S c1cc(ncc1F....
175 4BEK ic50 = 41.2 uM XK0 C12 H16 N2 O S C[C@]1(CCS....
176 4J1H ic50 = 0.776 uM 1HJ C19 H15 F4 N5 O2 C[C@]1(C[C....
177 4HA5 Ki = 56 nM 13W C17 H16 N4 O S [H]/N=C/1N....
178 5I3W Kd = 0.6 nM 68L C25 H20 Cl N5 O4 c1cc2c(cc1....
179 6BFD ic50 = 0.005 uM DJS C24 H34 N4 O4 S CC[C@H](C)....
180 2WF4 ic50 = 13 nM ZY4 C29 H38 N4 O6 S CCn1cc2c3c....
181 3IN4 ic50 = 0.04 uM BX2 C23 H24 N6 O CCc1cc(cc(....
182 2OHS ic50 = 40 uM 9IP C18 H18 N4 O COc1cc(cnc....
183 3UDH ic50 = 1.1 mM 091 C11 H12 N2 O c1ccc2c(c1....
184 3UDP ic50 = 6 uM 09D C21 H19 Br N2 O3 S c1ccc2c(c1....
185 3RSV ic50 = 0.0007 uM 3RS C27 H33 N3 O2 Cc1ccccc1c....
186 4H3F Ki = 1 nM 10O C24 H22 N6 O2 S [H]/N=C/1N....
187 3LPK Ki = 0.8 nM Z76 C35 H42 F2 N4 O6 S Cc1cccc(c1....
188 3CKP Ki = 5.001 uM 012 C31 H39 N5 O4 CN(C)c1ccc....
189 4J1K ic50 = 0.013 uM 1HG C19 H14 F5 N5 O2 C[C@]1([C@....
190 3PI5 ic50 = 0.95 uM 3P5 C22 H26 Br N O4 S c1cc(cc(c1....
191 3INH ic50 = 0.02 uM 569 C21 H15 F4 N5 O2 CN1C(=O)[C....
192 2HIZ ic50 = 112 nM LIJ C36 H49 N3 O7 S CCCC(CCC)S....
193 2P4J Ki = 1.1 nM 23I C36 H55 N5 O7 S CC(C)C[C@@....
194 4R91 Ki = 430 nM 3KT C24 H42 N4 O [H]/N=C/1N....
195 4ACU ic50 = 0.00000001 M QN7 C24 H20 F3 N5 O COc1cccc(c....
196 2IRZ ic50 = 12 nM I02 C28 H30 F N5 O4 S C[C@H](c1c....
197 5ENM ic50 = 70 nM 5QU C19 H19 F2 N5 O S Cc1c(c(on1....
198 4H3I Ki = 3 nM 10V C24 H22 N6 O2 S [H]/N=C/1N....
199 2QZK ic50 = 27 nM I21 C34 H27 N3 O3 C[C@]1(Cc2....
200 5EZX ic50 = 87 nM 5T5 C19 H16 Cl F2 N3 O3 c1cc(ccc1[....
201 4J0P ic50 = 0.051 uM 1H8 C18 H16 F N5 O2 C[C@]1(CCO....
202 3UDY ic50 = 2 uM 09G C20 H16 Br N3 O3 c1ccc2c(c1....
203 2VIZ ic50 = 605 nM VG4 C33 H44 N4 O5 CCCOc1cc(c....
204 4RCF ic50 = 9 nM 3LO C25 H19 F2 N3 O3 c1cc(c(nc1....
205 4EXG ic50 = 8.5 nM 916 C26 H38 N2 O3 S CC(=O)N[C@....
206 6C2I ic50 = 0.081 uM EJ7 C18 H18 F N5 O3 C[C@]1([C@....
207 2XFJ ic50 = 13 nM VG5 C32 H45 N5 O4 CCNc1cc(cc....
208 4GID Ki = 0.017 nM 0GH C35 H47 N5 O6 S C[C@H](c1c....
209 6OD6 ic50 = 0.00000001 M M7D C21 H17 F N6 O C[C@]1(Cn2....
210 2VA7 ic50 = 640 nM C27 C21 H25 N3 O2 C[C@]1(CC(....
211 3BRA Kd = 2000 uM AEF C8 H11 N O c1cc(ccc1C....
212 3KN0 Kd = 100 uM 3TO C20 H23 N3 O C[N@@](Cc1....
213 5IE1 Kd = 140 nM 6BS C25 H31 N3 O Cc1ccccc1c....
214 3MSL ic50 = 7 uM EV5 C19 H27 Cl N4 O CC[C@@H](C....
215 2OHQ ic50 = 25 uM 7IP C20 H20 N2 O COc1cccc(c....
216 4I11 ic50 = 27.2 uM 1CH C20 H22 N2 O2 CC1(Cc2ccc....
217 5I3Y Kd = 0.4 nM 68K C38 H40 F N5 O2 CC(C)(C)CC....
218 3ZMG ic50 = 0.023 uM 6Z0 C18 H14 F3 N5 O2 [H]/N=C1/N....
219 4I0Z ic50 = 0.47 uM 1BB C24 H22 Cl N5 O CC1(Cc2cc(....
220 5F00 ic50 = 250 nM 5T8 C20 H19 Cl N4 O C[C@]1(COC....
221 4B05 Ki = 26 nM 32D C24 H16 F3 N5 c1cc(cc(c1....
222 4DI2 ic50 = 5.5 nM 0K9 C33 H44 N4 O4 S C[C@H](C(=....
223 3OHF ic50 = 94 nM 3HF C36 H46 N4 O4 CCCCN(CCCC....
224 2ZDZ ic50 = 0.7 uM 310 C27 H23 Cl N4 O3 [H]/N=C(N)....
225 4I0G - 1B9 C18 H18 Br Cl N2 O2 S CC1(Cc2cc(....
226 3LNK ic50 = 1150 nM 74A C35 H42 F2 N4 O4 CCCN(CCC)C....
227 4J17 ic50 = 0.054 uM 1HQ C18 H14 F3 N5 O2 c1cc(c(cc1....
228 3IXK ic50 = 6.6 nM 929 C44 H53 F2 N5 O8 S CC(C)[C@@H....
229 4K8S ic50 = 0.036 uM 1QT C32 H44 N2 O3 CCc1ccc2c(....
230 3BUH Kd = 220 uM AED C14 H21 N O c1cc(c(cc1....
231 4FGX ic50 = 73 nM 2OP VAL GNC PSA LEU ALA ZAE n/a n/a
232 4I1C ic50 = 0.4 uM 1BE C24 H27 Cl N4 O2 S CCCc1c(c(c....
233 3EXO ic50 = 24 uM 5MS C18 H18 N4 O2 S Cc1ccc(cc1....
234 3S7L ic50 = 0.08 uM 591 C19 H19 N7 O CCn1cc(cn1....
235 2VJ6 ic50 = 13 nM VG5 C32 H45 N5 O4 CCNc1cc(cc....
236 3L58 ic50 = 8 nM CS5 C33 H41 F2 N3 O4 CCCN(CCC)C....
237 4JPC ic50 = 94 nM 1M6 C21 H20 N4 O2 CC1(C[C@@]....
238 3RU1 Kd = 14.2 uM 3RU C19 H25 N3 O c1ccc2c(c1....
239 3K5F ic50 = 3.7 uM AYH C29 H47 N3 O4 CCCCNC(=O)....
240 3RSX Kd = 38.8 uM RSV C13 H10 N2 S c1cc(nc2c1....
241 4B00 ic50 = 2.44 nM I6X C30 H25 F N4 O CCN1C=C(C=....
242 3VV6 ic50 = 157 uM B00 C14 H15 N3 O CN1C(=O)C=....
243 4DJU Ki = 3.6 uM 0KK C16 H15 N3 O [H]/N=C/1N....
244 2OHK - 1SQ C9 H8 N2 c1ccc2c(c1....
245 3UDN ic50 = 7 uM 09B C20 H17 N3 O3 c1ccc2c(c1....
246 4J1I ic50 = 0.04 uM 1HH C19 H14 F5 N5 O2 C[C@]1([C@....
247 2QMF ic50 = 3 nM CS9 C34 H41 F2 N3 O4 CCCN(CCC)C....
248 5HD0 Ki = 4 nM 60Y C22 H18 F N7 O S [H]/N=C/1N....
249 4I10 ic50 = 0.17 uM 1BS C26 H24 Cl N5 O CC1(Cc2cc(....
250 3IGB ic50 = 38 uM 454 C18 H18 N4 c1ccc(cc1)....
251 6FGY ic50 = 70 nM D9W C17 H17 Br N4 O2 C[C@]1(COC....
252 1M4H - GLU LEU ASP 1OL VAL GLU PHE n/a n/a
253 2F3F ic50 = 190 nM AXF C24 H42 N4 O4 S2 CCCCNC(=O)....
254 3INF ic50 = 0.04 uM X45 C23 H22 N4 O2 Cc1cc(ccc1....
255 4R93 Ki = 16 nM 779 C26 H39 N5 O2 [H]/N=C/1N....
256 4R5N ic50 = 76 nM 3J9 C20 H20 F N3 O3 C[C@]12CCC....
257 4H3G Ki = 6 nM 10Q C24 H19 N7 O S [H]/N=C/1N....
258 2QU3 ic50 = 0.59 uM 462 C22 H22 Cl N3 O2 S [H]/N=C(N)....
259 4B1E - 6T6 C21 H20 N4 C[C@]1(NC(....
260 4DVF ic50 = 128 nM QSC USC PSA LEU ALA ZAE PLJ n/a n/a
261 5YGY ic50 = 59 nM 0B6 C19 H15 F2 N5 O2 C[C@]1(C=C....
262 4LXM ic50 = 0.088 uM 1YU C26 H31 F7 N2 O3 S CC(C)(C)c1....
263 2OHP ic50 = 94 uM 6IP C15 H15 N3 c1cc(nc(c1....
264 2XFI ic50 = 15 nM XFI C33 H42 N4 O5 S C[C@@H](C(....
265 2IS0 ic50 = 200 nM I03 C28 H32 F N3 O6 S C[C@H](c1c....
266 3K5C ic50 = 17 nM 0BI C35 H45 N3 O4 CC(C)c1ccc....
267 5HE5 Ki = 336 nM 60S C18 H19 F N8 O S [H]/N=C/1N....
268 3LHG ic50 = 0.02 uM Z81 C21 H16 F2 N4 O CN1C(=O)[C....
269 3L5B Kd = 123 uM BDO C15 H20 Cl N3 O [H]/N=C1/N....
270 4B70 ic50 = 6.3 uM WM9 C17 H17 Cl N2 O C[C@@]1(N=....
271 3VEU ic50 = 55 nM 0GO C33 H48 N4 O3 CCCN1CCC[C....
272 4DJV Ki = 0.19 uM 0KM C23 H21 N3 O2 [H]/N=C/1N....
273 4R8Y Ki = 0.64 uM 3KO C24 H40 N4 O2 [H]/N=C/1N....
274 3INE ic50 = 0.17 uM X17 C22 H29 N3 O2 Cc1cc(ccc1....
275 2Q15 Ki = 11 nM 3MR C31 H42 N4 O2 CN(C1CCCCC....
276 2VIE ic50 = 33 nM VG0 C32 H48 N4 O3 CCNc1cc(cc....
277 4FM7 ic50 = 0.1 uM 0UP C24 H32 F N3 O4 S C[C@H]1C[C....
278 1FKN - GLU VAL ASN 1OL ALA GLU PHE n/a n/a
279 4D83 ic50 = 0.055 uM 0GT C27 H34 F2 N2 O3 S CC(C)(C)c1....
280 4ZSP ic50 = 1.83 uM 4RZ C15 H18 Cl N3 O S c1cc(cc(c1....
281 4B1D ic50 = 0.012 uM 6TG C23 H23 N5 O Cc1cc(cc(c....
282 3VG1 ic50 = 0.055 uM 0GT C27 H34 F2 N2 O3 S CC(C)(C)c1....
283 2P8H ic50 = 71 nM MY9 C33 H40 F N5 O6 S C[C@H](c1c....
284 3BUG Kd = 660 uM AEH C10 H15 N O CCc1cc(ccc....
285 2QMD ic50 = 5 nM CS7 C35 H43 F2 N3 O4 CCCN(CCC)C....
286 2WF0 ic50 = 0.21 uM ZY0 C34 H35 F3 N4 O3 CCc1ccnc2c....
287 3IN3 ic50 = 0.06 uM 472 C20 H17 N5 O CN1C(=O)[C....
288 3CIB ic50 = 14 nM 314 C36 H45 F2 N3 O3 CCCN(CCC)C....
289 3OHH ic50 = 18 nM 3HH C34 H37 F2 N5 O4 CCCCN(C)C(....
290 3WB5 ic50 = 18 uM 0B4 C15 H19 N3 O C[C@]1(CC(....
291 4RRO ic50 = 26 nM 3UX C21 H21 F N4 O3 C[C@@]12CC....
292 3CID ic50 = 5 nM 318 C34 H40 F2 N4 O4 CCCN(CCC)C....
293 3KMY Kd = 32 uM D8Y C13 H13 Cl N2 c1cc(cc(c1....
294 4DJW Ki = 0.53 uM 0KP C21 H18 N4 O [H]/N=C/1N....
295 4ZSM - 4RW C8 H14 N2 S C1CC[C@@H]....
296 5ENK ic50 = 8 nM 5QV C20 H19 F2 N5 O S Cc1c(c(on1....
297 3BUF Kd = 800 uM AEG C9 H13 N O C[C@H](Cc1....
298 4PZW ic50 = 0.11 uM 2X4 C19 H18 Cl N3 O3 c1cc2c(cc1....
299 2QZL ic50 = 8 nM IXS C34 H44 F N5 O5 S CC(C)CNC(=....
300 4RCD ic50 = 0.7 nM 3LL C25 H19 F N4 O3 CC1(COC1)C....
301 3WB4 ic50 = 220 uM 0B3 C14 H19 N3 O C[C@]1(CC(....
302 4XKX ic50 = 0.9 nM 43K C24 H15 F2 N5 O2 c1cc(c(nc1....
303 5DQC Ki = 45.6 nM 5E7 C36 H49 N5 O7 S C[C@H](c1c....
304 4K9H ic50 = 0.076 uM 1QU C33 H37 F3 N4 O4 c1ccc(cc1)....
305 3ZKI - WZV C20 H20 F3 N5 O3 C[C@]1(CC(....
306 6EJ3 Ki = 1179 nM B7T C23 H27 N3 O2 Cc1cc(cnc1....
307 6EJ2 Ki = 16 nM B7E C22 H26 N4 O2 C[C@H]1C[C....
50% Homology Family (307)
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 6PZ4 ic50 = 0.4 nM P6J C22 H21 F2 N5 O3 S C[C@]1([C@....
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 6BFW ic50 = 0.22 uM DK7 C22 H32 F2 N2 O4 CC(=O)N[C@....
7 4RCE ic50 = 2 nM 3LN C24 H24 N4 O3 CC(C)(C)CO....
8 5YGX ic50 = 8.74 nM 0B5 C19 H18 F5 N5 O3 C[C@]1([C@....
9 3L5E ic50 = 27 nM BDW C32 H49 N5 O2 [H]/N=C1/N....
10 4BFD ic50 = 0.096 uM 8T3 C19 H18 Cl F N4 O C[C@]1(C[C....
11 4D89 ic50 = 0.002 uM BXD C28 H38 F4 N2 O5 S CCOC[C@H](....
12 2IQG ic50 = 5 nM F2I C32 H38 F2 I N3 O3 CCCN(CCC)C....
13 3HW1 ic50 = 0.87 mM EV2 C12 H14 N4 c1ccc2c(c1....
14 4JOO ic50 = 36830 nM 1M4 C14 H16 Br N3 O2 CC1(C[C@@]....
15 2ZHR - GLU VAL ASN 1OL ALA GLU PHE n/a n/a
16 2WF1 ic50 = 0.002 uM ZY1 C32 H38 N4 O5 S CCc1cn2c3c....
17 3NSH ic50 = 470 nM 957 C24 H32 F2 N2 O2 S CC(=O)N[C@....
18 5HU1 Ki = 2.2 nM 66F C17 H17 F2 N5 O3 S C[C@]1(CS(....
19 4HZT ic50 = 0.75 uM 0ZA C21 H21 Cl N4 O2 CC1(Cc2cc(....
20 6JSE ic50 = 1.7 nM C6R C23 H21 F2 N5 O2 S C[C@]1([C@....
21 4B78 ic50 = 3.2 uM KGG C23 H23 N3 O2 COc1ccc(cc....
22 5HDU Ki = 1 nM 60W C23 H20 F N7 O2 S [H]/N=C/1N....
23 2P83 ic50 = 11 nM MR0 C33 H40 F2 N4 O5 CCCN(CCC)C....
24 6UVV ic50 = 6.64 uM QJV C14 H23 N3 O2 S CCCCNC(=O)....
25 4B1C ic50 = 0.079 uM 1B1 C21 H20 N4 CC#Cc1cc(c....
26 2OAH Kd = 2 uM QIN C24 H37 N5 O3 S2 CCCC[C@@H]....
27 2B8V ic50 = 98 nM 3BN C29 H33 N3 O5 S CN(c1cc(cc....
28 5I3X Kd = 8 nM 68J C37 H39 F N4 O2 CC(C)(C)CC....
29 3FKT ic50 = 2.8 uM SII C28 H34 F N5 O2 CC(=O)Nc1c....
30 3L5D ic50 ~ 78000 nM BDV C21 H33 N5 O2 [H]/N=C1/N....
31 2ZE1 ic50 = 0.6 uM 411 C26 H22 Br N5 O2 [H]/N=C(N)....
32 3K5G ic50 = 0.0025 uM BJC C35 H51 N3 O3 CC(C)c1ccc....
33 4DH6 ic50 = 16.8 nM 0KN C31 H43 N3 O6 C[C@H](C(=....
34 3KMX Kd = 15 uM G00 C12 H17 Cl N2 O S [H]/N=C(/N....
35 2QK5 ic50 = 8 nM CS5 C33 H41 F2 N3 O4 CCCN(CCC)C....
36 3UFL ic50 = 0.15 uM 508 C31 H34 N2 O c1ccc(cc1)....
37 4I12 ic50 = 40 uM 1BC C27 H29 Cl N6 O S CCCc1c(c(c....
38 6UVY ic50 = 0.99 uM QJP C15 H23 N3 O2 S C[C@@H]1C[....
39 1YM2 - ACE LEU MET 24O VAL LYT n/a n/a
40 4J1C ic50 = 0.049 uM 1HO C18 H13 F4 N5 O2 c1cc(c(cc1....
41 4N00 ic50 = 9.5 nM 2EX C20 H19 F N4 O3 CN1C(=O)[C....
42 4I0D ic50 = 0.61 uM 1B7 C21 H25 Cl N2 O2 S CCCc1cscc1....
43 4DJX Ki = 59 nM 0KQ C18 H17 Cl N4 O [H]/N=C/1N....
44 4H1E Ki = 3 nM 10J C25 H21 N5 O2 S [H]/N=C/1N....
45 2VNN ic50 = 2 nM CM7 C32 H35 F3 N4 O4 S CCc1cn2c3c....
46 4RRN ic50 = 48 nM 3UW C20 H19 F N4 O3 CN1C(=O)[C....
47 4PZX ic50 = 0.13 uM 2X5 C19 H18 Cl N3 O3 c1cc2c(cc1....
48 4RRS ic50 = 210 nM 3UY C20 H20 F N3 O3 C[C@@]12CC....
49 2WEZ ic50 = 0.023 uM ZYE C33 H38 N4 O4 CCn1ccc2c1....
50 4ZSR ic50 = 36.1 uM 4RY C17 H20 Cl N3 O2 S c1cc(cc(c1....
51 2OHU ic50 = 4.2 uM IP7 C26 H23 N5 O c1ccnc(c1)....
52 4JP9 ic50 = 24 nM 1M5 C20 H20 Cl N3 O2 CC1(C[C@@]....
53 3I25 Ki = 3.1 nM MV7 C45 H55 F2 N5 O10 S C[C@H](c1c....
54 4WTU ic50 = 0.3 nM 3UT C24 H18 F2 N4 O3 c1cc(c(nc1....
55 4XXS ic50 = 52 nM SI5 C17 H18 F2 N4 O S Cn1cc(cn1)....
56 3LPJ ic50 = 120 nM Z75 C35 H44 F2 N4 O3 CCCN(CCC)C....
57 2F3E ic50 = 156 nM AXQ C31 H55 N5 O7 S2 CCCCNC(=O)....
58 2VJ9 ic50 = 180 nM VG7 C29 H40 N4 O3 CCNc1cc(cc....
59 4DPF ic50 = 400 nM 0LG C35 H44 N4 O6 S CC(C)c1ccc....
60 6UWV ic50 = 0.01 uM QK7 C21 H31 N5 O S C[C@@H]1C[....
61 4DJY Ki = 5.4 nM 0KR C21 H20 N4 O [H]/N=C/1N....
62 2OHR ic50 = 100 uM 8IP C17 H16 N4 c1cc(cc(c1....
63 6BFE ic50 = 1.4 uM DJV C22 H32 F2 N2 O3 CC(=O)N[C@....
64 4D88 ic50 = 0.049 uM BXQ C26 H34 F4 N2 O4 S CC(C)(C)c1....
65 6NV9 Ki = 7 nM L3M C34 H52 N4 O5 S CCC[C@@H](....
66 5KR8 ic50 = 150 nM 6WE C16 H17 F2 N3 O S Cc1c(c(on1....
67 5HE7 Ki = 5 nM 60X C19 H19 F3 N6 O2 [H]/N=C/1N....
68 2WF2 ic50 = 0.026 uM ZY2 C32 H41 N5 O5 S CCN1CCN2CC....
69 2VKM Ki = 1.8 nM BSD C36 H42 N4 O6 S C[C@H](c1c....
70 4EWO ic50 = 44 nM 996 C26 H40 N4 O2 CC(=O)N[C@....
71 4WY6 ic50 = 1.07 uM 3VP C14 H15 F3 N2 O S c1cc(c(cc1....
72 4J0V ic50 = 0.028 uM 1H7 C18 H15 F2 N5 O2 C[C@]1([C@....
73 3L3A ic50 = 0.42 uM 625 C26 H23 Cl N4 O c1ccc(c(c1....
74 6JT3 ic50 = 5 nM C83 C18 H18 F3 N5 O2 S C[C@@H]1[C....
75 3IXJ ic50 = 0.32 nM 586 C43 H51 F2 N5 O9 S CC(C)[C@@H....
76 5HDV Ki = 15 nM 60V C18 H18 F N7 O2 S [H]/N=C/1N....
77 3L38 ic50 = 0.1 uM 879 C26 H20 Cl N5 O c1ccc(c(c1....
78 5T1U ic50 = 0.069 uM P6U C16 H18 F5 N3 S C[C@]1(CCS....
79 4YBI ic50 = 239 nM 4B2 C15 H14 F2 N4 S C[C@]1(CCS....
80 2VIY ic50 = 1.8 uM VG3 C31 H45 N3 O5 S CCCCCS(=O)....
81 3L5C ic50 = 7000 nM BDQ C24 H28 N6 O2 [H]/N=C1/N....
82 4ZPG Kd = 0.055 uM 4QF C27 H33 F N4 O C[C@H]1C[C....
83 2FDP Ki = 0.026 uM FRP C33 H41 F N4 O3 CCCN(CCC)C....
84 1YM4 ic50 = 0.039 uM GLU VAL ASN 24M ALA n/a n/a
85 4FRK ic50 = 0.008 uM DWD C23 H22 N4 O3 CC(C)COc1c....
86 4KE0 ic50 = 0.017 uM 1R8 C31 H42 N2 O3 CCc1ccc2c(....
87 6NW3 Ki = 21 nM L4J C34 H52 N4 O4 S CCCC[C@@H]....
88 2G94 Ki = 0.3 nM ZPQ C30 H54 N6 O8 S Cc1cc(n(n1....
89 4I0E - 1B8 C21 H20 Br Cl N4 O2 S CC1(Cc2cc(....
90 4AZY ic50 = 125 nM 7F3 C24 H14 F5 N5 c1cc2c(c(c....
91 5HDX Ki = 48 nM 60U C19 H20 F N7 O2 S [H]/N=C/1N....
92 4B77 ic50 = 7.9 uM 54M C21 H20 N4 O COc1ccc(cc....
93 5HDZ Ki = 45 nM 954 C18 H18 F N7 O S2 [H]/N=C/1N....
94 3VV8 ic50 = 17.1 uM B02 C21 H21 N3 O Cc1cccc(c1....
95 3DUY ic50 = 1.4 uM AFJ C25 H49 N3 O4 S CCCCNC(=O)....
96 4J0T ic50 = 0.148 uM 6T9 C19 H19 F3 N4 O3 CCOc1ccc(n....
97 4ZPE ic50 = 0.45 uM 4QA C29 H37 F N4 O2 CC(C)Oc1cc....
98 4J0Z ic50 = 0.077 uM 1H5 C18 H14 F3 N5 O2 c1cc(c(cc1....
99 5EZZ ic50 = 145 nM 5T6 C22 H18 Cl F2 N3 O2 Cc1cc(ccc1....
100 2VA6 ic50 = 590 nM H24 C19 H21 N3 O2 C[C@]1(CC(....
101 6EQM ic50 = 30 nM BUH C19 H15 Cl F7 N5 O2 C[C@]1(CO[....
102 4IVT ic50 = 1.7 uM VTI C20 H19 Cl2 N5 O2 [H]/N=C(NC....
103 3LPI ic50 = 5 nM Z74 C34 H42 F2 N4 O5 S CCCN(CCC)C....
104 4J1F ic50 = 0.012 uM 1HL C19 H15 F4 N5 O2 C[C@]1(C[C....
105 4ZSQ ic50 = 2.25 uM 4RX C17 H20 Cl N3 O2 S c1cc(cc(c1....
106 2OHT ic50 = 9.1 uM IP6 C20 H18 N4 c1cc(cc(c1....
107 3CIC ic50 = 3 nM 316 C35 H42 F2 N4 O4 CCCN(CCC)C....
108 5F01 ic50 = 420 nM 5T7 C18 H17 Cl F2 N4 O2 C[C@]1(C(C....
109 5V0N Ki = 67.1 nM 8W4 C36 H43 N5 O5 S CCc1cn2c3c....
110 3MSK ic50 = 26 uM EV4 C18 H25 Cl N4 O CN(C1CCCCC....
111 3IVI ic50 = 12 nM 2LI C29 H36 F2 N4 O2 CC(=O)N[C@....
112 4B72 ic50 = 0.63 uM 2FB C23 H19 N5 O S Cc1nc2c(s1....
113 2PH6 ic50 = 27 nM 712 C28 H32 F N3 O5 S C[C@H](c1c....
114 4I0F ic50 = 0.45 uM 1BF C21 H21 Cl N4 O2 S CC1(Cc2cc(....
115 5HTZ Ki = 2.4 nM 66J C17 H17 Cl N4 O2 S2 [H]/N=C/1N....
116 4DV9 ic50 = 189 nM 2OP VAL GNC PSA LEU ALA ZAE PLJ n/a n/a
117 3L5F ic50 = 605 nM BDX C19 H33 N3 O [H]/N=C/1N....
118 4ZPF ic50 = 0.18 uM 4QD C29 H38 F N5 O2 C[C@@H](CN....
119 3UDJ ic50 = 242 uM 092 C13 H14 N2 O3 COC(=O)[C@....
120 2OF0 - CMZ C15 H23 N O3 Cc1ccc(c(c....
121 4LXA ic50 = 0.002 uM 1YS C26 H31 F7 N2 O3 S CC(C)(C)c1....
122 3UDR ic50 = 11 uM 09F C19 H21 N3 O3 c1ccc2c(c1....
123 3TPP ic50 = 15 nM 5HA C31 H38 N4 O5 S C[C@H](c1c....
124 6BFX ic50 = 0.079 uM DKJ C21 H32 F2 N2 O4 C[C@H]1[C@....
125 6JSF ic50 = 3.3 nM C7X C23 H21 F2 N5 O2 S C[C@]1([C@....
126 3S7M ic50 = 0.06 uM 532 C19 H16 N4 O S CN1C(=O)[C....
127 5KQF ic50 = 0.31 uM 6WD C15 H14 F2 N4 S C[C@]1(C[C....
128 2VJ7 ic50 = 40 nM VG6 C31 H35 F3 N4 O3 CCNc1cc(cc....
129 3ZOV - WZV C20 H20 F3 N5 O3 C[C@]1(CC(....
130 4J0Y ic50 = 0.435 uM 1H6 C18 H15 F2 N5 O2 C[C@]1([C@....
131 6DMI - 5T5 C19 H16 Cl F2 N3 O3 c1cc(ccc1[....
132 4J1E ic50 = 0.019 uM 1HM C19 H14 F5 N5 O2 c1cc(c(cc1....
133 4D8C ic50 = 0.002 uM BXD C28 H38 F4 N2 O5 S CCOC[C@H](....
134 5I3V Kd = 16 nM 68M C25 H32 N4 O Cc1cccnc1c....
135 2NTR - L00 C26 H35 Cl N6 O4 S C[C@H]1C[C....
136 3VV7 ic50 = 4.6 uM 0B1 C21 H21 N3 O2 CN1C(=O)C=....
137 3DV5 ic50 = 0.027 uM BAV C29 H49 N3 O3 C[C@@H]1CC....
138 3L59 Kd = 200 uM BDJ C12 H14 Cl N3 O [H]/N=C1/N....
139 2VIJ - C44 C33 H42 N4 O4 S CCNc1cc(cc....
140 3UDM ic50 = 33 uM 09A C19 H18 N2 O3 c1ccc(cc1)....
141 4DPI ic50 = 78 nM 0N1 C34 H41 N3 O4 Cc1cc2cc(c....
142 4ACX ic50 = 0.00000001 M S8Z C23 H20 F4 N4 O2 COCC#Cc1cc....
143 4KE1 ic50 = 0.0025 uM 1R6 C34 H41 N3 O4 CCc1ccc2c(....
144 6UWP ic50 = 0.028 uM QKA C19 H26 N6 O S C[C@@H]1C[....
145 3HVG ic50 ~ 2 mM EV0 C7 H11 N3 O CCCC1=CC(=....
146 2WF3 ic50 = 0.019 uM ZY3 C31 H40 N4 O5 S CCNc1cc(cc....
147 3VF3 ic50 = 1.37 uM 0GS C21 H24 Br F3 N2 O3 S CC(c1cccc(....
148 4FRJ ic50 = 0.28 uM DWB C22 H16 Cl F N2 O3 COc1ccc2c(....
149 2VNM ic50 = 3 nM CM8 C31 H37 F3 N4 O4 S CCNc1cc(cc....
150 2Q11 Ki = 900 nM XX4 C25 H30 N4 O2 CN(C1CCCCC....
151 6JSG ic50 = 4.6 nM C6U C17 H16 Cl F N4 O S C[C@]1(CCS....
152 6NV7 Ki = 5 nM L3J C32 H46 N4 O5 S CCCN(c1cc2....
153 3QBH ic50 = 0.15 uM QBH C29 H40 N2 O6 S CCCN1[C@H]....
154 4R92 Ki = 39 nM 3KU C25 H37 N5 O2 [H]/N=C/1N....
155 3IVH ic50 = 47 nM 1LI C28 H38 F2 N2 O2 CC(=O)N[C@....
156 5HU0 Ki = 595 nM 66H C21 H18 N4 O3 [H]/N=C/1N....
157 3MSJ ic50 = 770 uM EV3 C10 H12 Cl N3 O c1cc2c(cc1....
158 3DV1 ic50 = 0.59 uM AR9 C24 H45 N3 O4 CCCCNC(=O)....
159 5HE4 Ki = 20 nM 60T C19 H19 F3 N6 O2 [H]/N=C/1N....
160 4H3J Ki = 90 nM 10W C24 H20 F N5 O S [H]/N=C/1N....
161 4WY1 ic50 = 5.8 uM 3VO C13 H14 F2 N2 O S c1cc(c(cc1....
162 3OOZ ic50 = 0.014 uM ZOO C22 H19 F4 N3 O2 CN1C(=O)[C....
163 2PH8 ic50 = 1800 nM 35A C24 H33 N3 O4 S C[C@@H]1CC....
164 3IND ic50 = 1.53 uM 593 C20 H25 N3 O CN1C(=O)[C....
165 1TQF ic50 = 1.4 uM 32P C29 H34 F N3 O6 S C[C@H](c1c....
166 2OHN - 4FP C12 H16 F N c1cc(ccc1C....
167 4R95 Ki = 22 nM 3KW C28 H39 N5 O [H]/N=C/1N....
168 2QMG Ki = 0.7 nM SC6 C34 H39 F2 N3 O5 Cc1cc(cc(c....
169 2WJO - QUD C29 H37 N4 O2 c1ccc(cc1)....
170 2XFK ic50 = 3 nM AA9 C35 H47 N5 O5 S CCNc1cc(cc....
171 4FM8 ic50 = 2.4 uM 0UQ C24 H32 F N3 O3 S C[C@H]1C[C....
172 4FRI ic50 = 2.85 uM DWA C21 H18 F N3 O2 COc1ccc(cc....
173 2QP8 ic50 = 8 nM SC7 C31 H43 F2 N3 O4 CCCN(CCC)C....
174 6UVP - QJM C15 H17 F N4 O2 S c1cc(ncc1F....
175 4BEK ic50 = 41.2 uM XK0 C12 H16 N2 O S C[C@]1(CCS....
176 4J1H ic50 = 0.776 uM 1HJ C19 H15 F4 N5 O2 C[C@]1(C[C....
177 4HA5 Ki = 56 nM 13W C17 H16 N4 O S [H]/N=C/1N....
178 5I3W Kd = 0.6 nM 68L C25 H20 Cl N5 O4 c1cc2c(cc1....
179 6BFD ic50 = 0.005 uM DJS C24 H34 N4 O4 S CC[C@H](C)....
180 2WF4 ic50 = 13 nM ZY4 C29 H38 N4 O6 S CCn1cc2c3c....
181 3IN4 ic50 = 0.04 uM BX2 C23 H24 N6 O CCc1cc(cc(....
182 2OHS ic50 = 40 uM 9IP C18 H18 N4 O COc1cc(cnc....
183 3UDH ic50 = 1.1 mM 091 C11 H12 N2 O c1ccc2c(c1....
184 3UDP ic50 = 6 uM 09D C21 H19 Br N2 O3 S c1ccc2c(c1....
185 3RSV ic50 = 0.0007 uM 3RS C27 H33 N3 O2 Cc1ccccc1c....
186 4H3F Ki = 1 nM 10O C24 H22 N6 O2 S [H]/N=C/1N....
187 3LPK Ki = 0.8 nM Z76 C35 H42 F2 N4 O6 S Cc1cccc(c1....
188 3CKP Ki = 5.001 uM 012 C31 H39 N5 O4 CN(C)c1ccc....
189 4J1K ic50 = 0.013 uM 1HG C19 H14 F5 N5 O2 C[C@]1([C@....
190 3PI5 ic50 = 0.95 uM 3P5 C22 H26 Br N O4 S c1cc(cc(c1....
191 3INH ic50 = 0.02 uM 569 C21 H15 F4 N5 O2 CN1C(=O)[C....
192 2HIZ ic50 = 112 nM LIJ C36 H49 N3 O7 S CCCC(CCC)S....
193 2P4J Ki = 1.1 nM 23I C36 H55 N5 O7 S CC(C)C[C@@....
194 4R91 Ki = 430 nM 3KT C24 H42 N4 O [H]/N=C/1N....
195 4ACU ic50 = 0.00000001 M QN7 C24 H20 F3 N5 O COc1cccc(c....
196 2IRZ ic50 = 12 nM I02 C28 H30 F N5 O4 S C[C@H](c1c....
197 5ENM ic50 = 70 nM 5QU C19 H19 F2 N5 O S Cc1c(c(on1....
198 4H3I Ki = 3 nM 10V C24 H22 N6 O2 S [H]/N=C/1N....
199 2QZK ic50 = 27 nM I21 C34 H27 N3 O3 C[C@]1(Cc2....
200 5EZX ic50 = 87 nM 5T5 C19 H16 Cl F2 N3 O3 c1cc(ccc1[....
201 4J0P ic50 = 0.051 uM 1H8 C18 H16 F N5 O2 C[C@]1(CCO....
202 3UDY ic50 = 2 uM 09G C20 H16 Br N3 O3 c1ccc2c(c1....
203 2VIZ ic50 = 605 nM VG4 C33 H44 N4 O5 CCCOc1cc(c....
204 4RCF ic50 = 9 nM 3LO C25 H19 F2 N3 O3 c1cc(c(nc1....
205 4EXG ic50 = 8.5 nM 916 C26 H38 N2 O3 S CC(=O)N[C@....
206 6C2I ic50 = 0.081 uM EJ7 C18 H18 F N5 O3 C[C@]1([C@....
207 2XFJ ic50 = 13 nM VG5 C32 H45 N5 O4 CCNc1cc(cc....
208 4GID Ki = 0.017 nM 0GH C35 H47 N5 O6 S C[C@H](c1c....
209 6OD6 ic50 = 0.00000001 M M7D C21 H17 F N6 O C[C@]1(Cn2....
210 2VA7 ic50 = 640 nM C27 C21 H25 N3 O2 C[C@]1(CC(....
211 3BRA Kd = 2000 uM AEF C8 H11 N O c1cc(ccc1C....
212 3KN0 Kd = 100 uM 3TO C20 H23 N3 O C[N@@](Cc1....
213 5IE1 Kd = 140 nM 6BS C25 H31 N3 O Cc1ccccc1c....
214 3MSL ic50 = 7 uM EV5 C19 H27 Cl N4 O CC[C@@H](C....
215 2OHQ ic50 = 25 uM 7IP C20 H20 N2 O COc1cccc(c....
216 4I11 ic50 = 27.2 uM 1CH C20 H22 N2 O2 CC1(Cc2ccc....
217 5I3Y Kd = 0.4 nM 68K C38 H40 F N5 O2 CC(C)(C)CC....
218 3ZMG ic50 = 0.023 uM 6Z0 C18 H14 F3 N5 O2 [H]/N=C1/N....
219 4I0Z ic50 = 0.47 uM 1BB C24 H22 Cl N5 O CC1(Cc2cc(....
220 5F00 ic50 = 250 nM 5T8 C20 H19 Cl N4 O