Receptor
PDB id Resolution Class Description Source Keywords
5AFY 1.12 Å EC: 3.4.21.5 THROMBIN IN COMPLEX WITH 3-CHLORO-BENZAMIDE HOMO SAPIENS HYDROLASE HYDROLASE INHIBITOR COMPLEX SERINE PROTEASE BLOCOAGULATION BLOOD CLOTTING CONVERTION OF FIBRINOGEN TO FIBLOOD CLOTTING INHIBITOR THROMBIN INHIBITOR FRAGMENT GLYCOSYLATION BLOOD
Ref.: FRAGMENTS CAN BIND EITHER MORE ENTHALPY OR ENTROPY-CRYSTAL STRUCTURES AND RESIDUAL HYDRATION PATTERN S WHY. J.MED.CHEM. V. 58 6960 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DMS H:1249;
H:1250;
Invalid;
Invalid;
none;
none;
submit data
78.133 C2 H6 O S CS(=O...
NAG H:1256;
Invalid;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
GOL H:1252;
H:1253;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
TYS H:1255;
Invalid;
none;
submit data
261.252 C9 H11 N O6 S c1cc(...
NA H:1247;
H:1246;
Part of Protein;
Part of Protein;
none;
none;
submit data
22.99 Na [Na+]
PO4 H:1251;
Invalid;
none;
submit data
94.971 O4 P [O-]P...
WCE H:1248;
Valid;
none;
submit data
155.582 C7 H6 Cl N O c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4AX9 1.9 Å EC: 3.4.21.5 HUMAN THROMBIN COMPLEXED WITH NAPSAGATRAN, RO0466240 HOMO SAPIENS HYDROLASE-HYDROLASE INHIBITOR COMPLEX HYDROLASE HYDROLASE ICOMPLEX
Ref.: DESIGN AND SYNTHESIS OF POTENT AND HIGHLY SELECTIVE THROMBIN INHIBITORS. J.MED.CHEM. V. 37 3889 1994
Members (23)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 27 families.
1 1D3D Ka = 1240000000 M^-1 BZT C32 H35 Br N2 O2 S c1cc(ccc1c....
2 4UFG - D6J C29 H35 N5 O4 S CC[C@@H](C....
3 5AFZ Kd = 0.16 uM UET C26 H29 N5 O4 S c1ccc(cc1)....
4 4UE7 Kd = 107 uM MRZ C6 H13 N3 [H]/N=C(N)....
5 3BIU - 10U C20 H29 N5 O2 c1cc(ccc1C....
6 4UFF - 6V2 C27 H31 N5 O4 S [H]/N=C(c1....
7 5AHG - Y4L C8 H11 Cl N2 O2 S CN(C)S(=O)....
8 3BIV - 11U C21 H31 N5 O2 [H]/N=C(/c....
9 4AX9 Ki = 0.00027 uM N5N C26 H34 N6 O6 S [H]/N=C(/N....
10 4UEH Kd = 355 uM BEN C7 H8 N2 [H]/N=C(c1....
11 4UFD - S49 C29 H33 N5 O4 S [H]/N=C(/c....
12 2V3O - I26 C24 H33 F N4 O3 [H]/N=C(/c....
13 5AF9 Kd = 1003 uM SJR C13 H12 N2 O2 COc1ccc(cc....
14 4UD9 Kd = 475 uM FQI C5 H4 Cl N O S c1cc(sc1C(....
15 1T4U - 81A C20 H25 N3 O7 S2 [H]/N=C(N)....
16 2R2M Ki = 47.1 nM I50 C19 H21 Cl F3 N5 O2 [H]/N=C(/N....
17 5AFY - WCE C7 H6 Cl N O c1cc(cc(c1....
18 1T4V ic50 = 0.021 uM 14A C19 H27 Cl N4 O3 C=CCN(C1CC....
19 4UFE - 3ZD C27 H31 N5 O4 S [H]/N=C(c1....
20 4UDW Kd = 0.27 uM N6L C21 H23 Cl2 N3 O2 c1ccc(cc1)....
21 2CF8 Ki = 0.008 uM ESH C26 H31 Cl N4 O [H]/N=C(c1....
22 2CF9 Ki = 0.015 uM 348 C27 H34 N4 O2 [H]/N=C(c1....
23 1VZQ Ki = 36 nM SHY C24 H24 N4 O5 [H]/N=C(c1....
70% Homology Family (101)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 4BAQ Ki = 0.98 nM M4Z C24 H36 N6 O3 [H]/N=C(/c....
2 2C8Z ic50 > 1 mM C2A C7 H8 Cl N c1cc(cc(c1....
3 1C1W - BAH C17 H18 N8 O2 c1cc2c(cc1....
4 4BAH Ki = 2.01 nM MEL C22 H31 N5 O4 c1cc(ccc1C....
5 2C90 ic50 = 330 uM C1M C7 H5 Cl N4 c1cc(ccc1n....
6 3SHC Ki = 1.9 uM B01 C20 H23 Cl N4 O2 c1ccc(cc1)....
7 3SI3 Ki = 69.3 uM B03 C20 H24 N4 O2 c1ccc(cc1)....
8 4BAM Ki = 1.14 nM MM9 C24 H36 N6 O3 [H]/N=C(/c....
9 4YES Ki = 9.6 nM 45S C19 H23 Cl N4 O2 Cc1ccc([nH....
10 3DUX Ki = 100 nM 64U C21 H30 Cl N3 O2 c1cc(cc(c1....
11 1K22 Ki = 4 nM MEL C22 H31 N5 O4 c1cc(ccc1C....
12 2ZHQ Ki = 0.75 uM 27U C22 H26 N4 O2 [H]/N=C(/c....
13 3HAT - MBN ABN RNG GLY VAL ARG n/a n/a
14 2ZGX Ki = 180 nM 29U C17 H25 N5 O2 [H]/N=C(/c....
15 2ZC9 Ki = 180 nM 22U C21 H24 Cl N3 O2 c1ccc(cc1)....
16 3UTU Ki = 0.012 nM 1TS C32 H34 Cl N7 O6 S [H]/N=C(/c....
17 1G32 Ki = 780 nM R11 C25 H25 N7 [H]/N=C(/c....
18 3F68 Ki = 8.7 uM 91U C23 H32 Cl N3 O3 CC(=O)N[C@....
19 2ZFP Ki = 6.8 uM 19U C16 H22 Cl N3 O2 CC[C@H](C(....
20 1A4W Ki = 1.2 uM QWE C29 H40 N7 O4 S2 CN(C)c1ccc....
21 2ZGB Ki = 0.54 uM 21U C18 H26 Cl N3 O2 CC(C)C[C@H....
22 3SI4 Ki = 132.2 uM B04 C21 H27 N4 O2 C[n+]1cccc....
23 2C8X ic50 = 220 nM C5M C27 H33 Cl N2 O4 S Cc1cc(c(c(....
24 1C5O Ki = 320 uM BAM C7 H9 N2 c1ccc(cc1)....
25 2C8Y - C3M C20 H22 N2 O3 S c1ccc(cc1)....
26 1D4P Ka = 2000000 M^-1 BPP C22 H25 N4 O c1ccc(cc1)....
27 3SHA Ki = 2.6 uM P97 C20 H23 Cl N4 O2 c1ccc(cc1)....
28 2ZNK Ki = 0.02 uM 31U C19 H29 N5 O2 [H]/N=C(/c....
29 3QX5 Ki = 63.5 uM 02P C21 H26 Cl N4 O2 C[n+]1ccc(....
30 4BAK Ki = 1.22 nM M67 C25 H38 N6 O3 [H]/N=C(/c....
31 3P17 Ki = 33.4 uM 99P C20 H24 N4 O2 c1ccc(cc1)....
32 1GHV Ki = 45 uM 120 C13 H12 N5 O c1cc2c(cc1....
33 1C1U - BAI C16 H14 N6 c1ccc2c(c1....
34 2ZI2 Ki = 5.7 uM 24U C17 H24 N4 O2 [H]/N=C(/c....
35 1QBV Ki = 4100 nM PPX C21 H27 N5 O2 c1ccc(cc1)....
36 3EGK Ki = 22 uM M18 C20 H27 Cl N2 O5 CC(C)(C)OC....
37 1D3P Ka = 24300000 M^-1 BT3 C32 H37 N3 O3 S c1cc(ccc1C....
38 1A2C Ki = 22 fM 34H LEU PRJ OAR n/a n/a
39 6EO9 Ki = 160 nM 2OJ C40 H50 Cl N3 O14 S CC(C)N1CCC....
40 3QTV Ki = 22.5 uM 06P C21 H27 N4 O2 C[n+]1ccc(....
41 1AIX - T19 C32 H34 B N3 O6 B([C@H](C(....
42 2ZDA - 32U C22 H28 N5 O2 c1ccc(cc1)....
43 1K21 Ki = 4.2 nM IGN C21 H38 N6 O4 C1CCC(CC1)....
44 4BAN Ki = 2.43 nM M6S C23 H34 N6 O3 [H]/N=C(/c....
45 6ROT Ki = 483.63 nM KDQ C22 H26 Cl N3 O5 S c1ccc(cc1)....
46 1G30 Ki = 140 nM T87 C29 H31 N7 O3 [H]/N=C(/c....
47 6EO8 Ki = 100 nM 2FN C32 H42 Cl N3 O10 S CC(C)N1CCC....
48 1MU6 Ki = 4.2 nM CDA C20 H19 F3 N6 O2 CC1=CN=C(C....
49 1FPC Ki = 0.1 uM 0ZI C25 H39 N6 O3 S NULL
50 2ZF0 - 51U C22 H27 N3 O2 Cc1cccc(c1....
51 1W7G Ki ~ 13 uM MIU C20 H32 F3 N7 O3 S c1cc(cc(c1....
52 3DHK Ki = 47 nM 23U C27 H28 Cl N3 O2 c1ccc(cc1)....
53 2ZDV - 37U C21 H24 F N3 O2 c1ccc(cc1)....
54 2ZO3 Ki = 0.1 nM 33U C28 H31 N5 O2 [H]/N=C(/c....
55 1NRS - LEU ASP PRO ARG n/a n/a
56 3TU7 ic50 = 0.046 uM 0BM C22 H34 N6 O4 S [H]/N=C(N)....
57 6GBW Ki = 3.51 nM EU5 C26 H36 Cl N7 O4 S [H]/N=C(N)....
58 1KTS Ki = 4.5 nM C24 C27 H29 N7 O3 CCOC(=O)CC....
59 1GHY Ki = 0.008 uM 121 C13 H12 N5 O c1cc(c(nc1....
60 1MU8 Ki = 1 nM CDB C21 H23 F3 N6 O2 Cc1ccnc(c1....
61 1MUE Ki = 2.3 nM CDD C20 H17 Cl F3 N5 O3 c1ccc(c(c1....
62 2C8W ic50 = 3.5 nM C7M C25 H30 Cl N6 O4 S COc1ccc(cc....
63 1O5G Ki = 11 uM CR9 C21 H23 F N4 O2 C[C@H]1CCC....
64 1BCU Kd ~ 0.53 mM PRL C13 H11 N3 c1cc(cc2c1....
65 3QTO Ki = 74.8 uM 10P C21 H27 N4 O2 C[n+]1cccc....
66 1GHW Ki = 4 uM BMZ C14 H13 N4 O c1ccc(c(c1....
67 1C1V Ki = 0.023 uM BAB C17 H19 N8 c1cc2c(cc1....
68 1TOM Ki = 0.09 nM MIN C22 H34 N4 O2 CN[C@H](Cc....
69 1KTT ic50 = 1.5 uM C02 C22 H21 N5 O2 S Cn1c2ccc(c....
70 3SV2 Ki = 64 uM P05 C20 H24 N4 O2 c1ccc(cc1)....
71 1O2G Ki = 0.76 uM 696 C21 H17 N3 O c1ccc(cc1)....
72 2C93 ic50 = 12 uM C4M C20 H28 N2 O4 S Cc1cc(c(c(....
73 4LXB ic50 = 7 nM 7R9 C26 H32 Cl F2 N5 O6 S2 CN(C)[C@H]....
74 3QWC Ki = 55.4 uM 98P C21 H26 Cl N4 O2 C[n+]1ccc(....
75 1D3D Ka = 1240000000 M^-1 BZT C32 H35 Br N2 O2 S c1cc(ccc1c....
76 4UFG - D6J C29 H35 N5 O4 S CC[C@@H](C....
77 5AFZ Kd = 0.16 uM UET C26 H29 N5 O4 S c1ccc(cc1)....
78 4UE7 Kd = 107 uM MRZ C6 H13 N3 [H]/N=C(N)....
79 3BIU - 10U C20 H29 N5 O2 c1cc(ccc1C....
80 4UFF - 6V2 C27 H31 N5 O4 S [H]/N=C(c1....
81 5AHG - Y4L C8 H11 Cl N2 O2 S CN(C)S(=O)....
82 3BIV - 11U C21 H31 N5 O2 [H]/N=C(/c....
83 4AX9 Ki = 0.00027 uM N5N C26 H34 N6 O6 S [H]/N=C(/N....
84 4UEH Kd = 355 uM BEN C7 H8 N2 [H]/N=C(c1....
85 4UFD - S49 C29 H33 N5 O4 S [H]/N=C(/c....
86 2V3O - I26 C24 H33 F N4 O3 [H]/N=C(/c....
87 5AF9 Kd = 1003 uM SJR C13 H12 N2 O2 COc1ccc(cc....
88 4UD9 Kd = 475 uM FQI C5 H4 Cl N O S c1cc(sc1C(....
89 1T4U - 81A C20 H25 N3 O7 S2 [H]/N=C(N)....
90 2R2M Ki = 47.1 nM I50 C19 H21 Cl F3 N5 O2 [H]/N=C(/N....
91 5AFY - WCE C7 H6 Cl N O c1cc(cc(c1....
92 1T4V ic50 = 0.021 uM 14A C19 H27 Cl N4 O3 C=CCN(C1CC....
93 4UFE - 3ZD C27 H31 N5 O4 S [H]/N=C(c1....
94 4UDW Kd = 0.27 uM N6L C21 H23 Cl2 N3 O2 c1ccc(cc1)....
95 2CF8 Ki = 0.008 uM ESH C26 H31 Cl N4 O [H]/N=C(c1....
96 2CF9 Ki = 0.015 uM 348 C27 H34 N4 O2 [H]/N=C(c1....
97 1VZQ Ki = 36 nM SHY C24 H24 N4 O5 [H]/N=C(c1....
98 1C4V Ki = 0.016 nM IH2 C30 H36 N6 O3 [H]/N=C(C1....
99 2V3H - I25 C24 H34 N4 O3 [H]/N=C(/c....
100 2CN0 Ki = 22 nM F25 C24 H27 F3 N4 O c1cc(ccc1C....
101 1OYT Ki = 0.057 uM FSN C23 H24 F N4 O2 c1cc(ccc1C....
50% Homology Family (104)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 4BAQ Ki = 0.98 nM M4Z C24 H36 N6 O3 [H]/N=C(/c....
2 2C8Z ic50 > 1 mM C2A C7 H8 Cl N c1cc(cc(c1....
3 1C1W - BAH C17 H18 N8 O2 c1cc2c(cc1....
4 4BAH Ki = 2.01 nM MEL C22 H31 N5 O4 c1cc(ccc1C....
5 2C90 ic50 = 330 uM C1M C7 H5 Cl N4 c1cc(ccc1n....
6 3SHC Ki = 1.9 uM B01 C20 H23 Cl N4 O2 c1ccc(cc1)....
7 3SI3 Ki = 69.3 uM B03 C20 H24 N4 O2 c1ccc(cc1)....
8 4BAM Ki = 1.14 nM MM9 C24 H36 N6 O3 [H]/N=C(/c....
9 4YES Ki = 9.6 nM 45S C19 H23 Cl N4 O2 Cc1ccc([nH....
10 3DUX Ki = 100 nM 64U C21 H30 Cl N3 O2 c1cc(cc(c1....
11 1K22 Ki = 4 nM MEL C22 H31 N5 O4 c1cc(ccc1C....
12 2ZHQ Ki = 0.75 uM 27U C22 H26 N4 O2 [H]/N=C(/c....
13 3HAT - MBN ABN RNG GLY VAL ARG n/a n/a
14 2ZGX Ki = 180 nM 29U C17 H25 N5 O2 [H]/N=C(/c....
15 2ZC9 Ki = 180 nM 22U C21 H24 Cl N3 O2 c1ccc(cc1)....
16 3UTU Ki = 0.012 nM 1TS C32 H34 Cl N7 O6 S [H]/N=C(/c....
17 1G32 Ki = 780 nM R11 C25 H25 N7 [H]/N=C(/c....
18 3F68 Ki = 8.7 uM 91U C23 H32 Cl N3 O3 CC(=O)N[C@....
19 2ZFP Ki = 6.8 uM 19U C16 H22 Cl N3 O2 CC[C@H](C(....
20 1A4W Ki = 1.2 uM QWE C29 H40 N7 O4 S2 CN(C)c1ccc....
21 2ZGB Ki = 0.54 uM 21U C18 H26 Cl N3 O2 CC(C)C[C@H....
22 3SI4 Ki = 132.2 uM B04 C21 H27 N4 O2 C[n+]1cccc....
23 2C8X ic50 = 220 nM C5M C27 H33 Cl N2 O4 S Cc1cc(c(c(....
24 1C5O Ki = 320 uM BAM C7 H9 N2 c1ccc(cc1)....
25 2C8Y - C3M C20 H22 N2 O3 S c1ccc(cc1)....
26 1D4P Ka = 2000000 M^-1 BPP C22 H25 N4 O c1ccc(cc1)....
27 3SHA Ki = 2.6 uM P97 C20 H23 Cl N4 O2 c1ccc(cc1)....
28 2ZNK Ki = 0.02 uM 31U C19 H29 N5 O2 [H]/N=C(/c....
29 3QX5 Ki = 63.5 uM 02P C21 H26 Cl N4 O2 C[n+]1ccc(....
30 4BAK Ki = 1.22 nM M67 C25 H38 N6 O3 [H]/N=C(/c....
31 3P17 Ki = 33.4 uM 99P C20 H24 N4 O2 c1ccc(cc1)....
32 1GHV Ki = 45 uM 120 C13 H12 N5 O c1cc2c(cc1....
33 1C1U - BAI C16 H14 N6 c1ccc2c(c1....
34 2ZI2 Ki = 5.7 uM 24U C17 H24 N4 O2 [H]/N=C(/c....
35 1QBV Ki = 4100 nM PPX C21 H27 N5 O2 c1ccc(cc1)....
36 3EGK Ki = 22 uM M18 C20 H27 Cl N2 O5 CC(C)(C)OC....
37 1D3P Ka = 24300000 M^-1 BT3 C32 H37 N3 O3 S c1cc(ccc1C....
38 1A2C Ki = 22 fM 34H LEU PRJ OAR n/a n/a
39 6EO9 Ki = 160 nM 2OJ C40 H50 Cl N3 O14 S CC(C)N1CCC....
40 3QTV Ki = 22.5 uM 06P C21 H27 N4 O2 C[n+]1ccc(....
41 1AIX - T19 C32 H34 B N3 O6 B([C@H](C(....
42 2ZDA - 32U C22 H28 N5 O2 c1ccc(cc1)....
43 1K21 Ki = 4.2 nM IGN C21 H38 N6 O4 C1CCC(CC1)....
44 4BAN Ki = 2.43 nM M6S C23 H34 N6 O3 [H]/N=C(/c....
45 6ROT Ki = 483.63 nM KDQ C22 H26 Cl N3 O5 S c1ccc(cc1)....
46 1G30 Ki = 140 nM T87 C29 H31 N7 O3 [H]/N=C(/c....
47 6EO8 Ki = 100 nM 2FN C32 H42 Cl N3 O10 S CC(C)N1CCC....
48 1MU6 Ki = 4.2 nM CDA C20 H19 F3 N6 O2 CC1=CN=C(C....
49 1FPC Ki = 0.1 uM 0ZI C25 H39 N6 O3 S NULL
50 2ZF0 - 51U C22 H27 N3 O2 Cc1cccc(c1....
51 1W7G Ki ~ 13 uM MIU C20 H32 F3 N7 O3 S c1cc(cc(c1....
52 3DHK Ki = 47 nM 23U C27 H28 Cl N3 O2 c1ccc(cc1)....
53 2ZDV - 37U C21 H24 F N3 O2 c1ccc(cc1)....
54 2ZO3 Ki = 0.1 nM 33U C28 H31 N5 O2 [H]/N=C(/c....
55 1NRS - LEU ASP PRO ARG n/a n/a
56 3TU7 ic50 = 0.046 uM 0BM C22 H34 N6 O4 S [H]/N=C(N)....
57 6GBW Ki = 3.51 nM EU5 C26 H36 Cl N7 O4 S [H]/N=C(N)....
58 1KTS Ki = 4.5 nM C24 C27 H29 N7 O3 CCOC(=O)CC....
59 1GHY Ki = 0.008 uM 121 C13 H12 N5 O c1cc(c(nc1....
60 1MU8 Ki = 1 nM CDB C21 H23 F3 N6 O2 Cc1ccnc(c1....
61 1MUE Ki = 2.3 nM CDD C20 H17 Cl F3 N5 O3 c1ccc(c(c1....
62 2C8W ic50 = 3.5 nM C7M C25 H30 Cl N6 O4 S COc1ccc(cc....
63 1O5G Ki = 11 uM CR9 C21 H23 F N4 O2 C[C@H]1CCC....
64 1BCU Kd ~ 0.53 mM PRL C13 H11 N3 c1cc(cc2c1....
65 3QTO Ki = 74.8 uM 10P C21 H27 N4 O2 C[n+]1cccc....
66 1GHW Ki = 4 uM BMZ C14 H13 N4 O c1ccc(c(c1....
67 1C1V Ki = 0.023 uM BAB C17 H19 N8 c1cc2c(cc1....
68 1TOM Ki = 0.09 nM MIN C22 H34 N4 O2 CN[C@H](Cc....
69 1KTT ic50 = 1.5 uM C02 C22 H21 N5 O2 S Cn1c2ccc(c....
70 3SV2 Ki = 64 uM P05 C20 H24 N4 O2 c1ccc(cc1)....
71 1O2G Ki = 0.76 uM 696 C21 H17 N3 O c1ccc(cc1)....
72 2C93 ic50 = 12 uM C4M C20 H28 N2 O4 S Cc1cc(c(c(....
73 4LXB ic50 = 7 nM 7R9 C26 H32 Cl F2 N5 O6 S2 CN(C)[C@H]....
74 3QWC Ki = 55.4 uM 98P C21 H26 Cl N4 O2 C[n+]1ccc(....
75 1D3D Ka = 1240000000 M^-1 BZT C32 H35 Br N2 O2 S c1cc(ccc1c....
76 4UFG - D6J C29 H35 N5 O4 S CC[C@@H](C....
77 5AFZ Kd = 0.16 uM UET C26 H29 N5 O4 S c1ccc(cc1)....
78 4UE7 Kd = 107 uM MRZ C6 H13 N3 [H]/N=C(N)....
79 3BIU - 10U C20 H29 N5 O2 c1cc(ccc1C....
80 4UFF - 6V2 C27 H31 N5 O4 S [H]/N=C(c1....
81 5AHG - Y4L C8 H11 Cl N2 O2 S CN(C)S(=O)....
82 3BIV - 11U C21 H31 N5 O2 [H]/N=C(/c....
83 4AX9 Ki = 0.00027 uM N5N C26 H34 N6 O6 S [H]/N=C(/N....
84 4UEH Kd = 355 uM BEN C7 H8 N2 [H]/N=C(c1....
85 4UFD - S49 C29 H33 N5 O4 S [H]/N=C(/c....
86 2V3O - I26 C24 H33 F N4 O3 [H]/N=C(/c....
87 5AF9 Kd = 1003 uM SJR C13 H12 N2 O2 COc1ccc(cc....
88 4UD9 Kd = 475 uM FQI C5 H4 Cl N O S c1cc(sc1C(....
89 1T4U - 81A C20 H25 N3 O7 S2 [H]/N=C(N)....
90 2R2M Ki = 47.1 nM I50 C19 H21 Cl F3 N5 O2 [H]/N=C(/N....
91 5AFY - WCE C7 H6 Cl N O c1cc(cc(c1....
92 1T4V ic50 = 0.021 uM 14A C19 H27 Cl N4 O3 C=CCN(C1CC....
93 4UFE - 3ZD C27 H31 N5 O4 S [H]/N=C(c1....
94 4UDW Kd = 0.27 uM N6L C21 H23 Cl2 N3 O2 c1ccc(cc1)....
95 2CF8 Ki = 0.008 uM ESH C26 H31 Cl N4 O [H]/N=C(c1....
96 2CF9 Ki = 0.015 uM 348 C27 H34 N4 O2 [H]/N=C(c1....
97 1VZQ Ki = 36 nM SHY C24 H24 N4 O5 [H]/N=C(c1....
98 2HGT - DPN PRO ARG n/a n/a
99 3VXE - DPN PRO ARG n/a n/a
100 1C4V Ki = 0.016 nM IH2 C30 H36 N6 O3 [H]/N=C(C1....
101 2V3H - I25 C24 H34 N4 O3 [H]/N=C(/c....
102 2CN0 Ki = 22 nM F25 C24 H27 F3 N4 O c1cc(ccc1C....
103 1OYT Ki = 0.057 uM FSN C23 H24 F N4 O2 c1cc(ccc1C....
104 1TMT - DPN PRO ARG n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: WCE; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 WCE 1 1
2 3AB 0.515152 0.652174
3 UNU 0.40625 0.736842
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4AX9; Ligand: N5N; Similar sites found with APoc: 3
This union binding pocket(no: 1) in the query (biounit: 4ax9.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 1OSS BEN 47.0852
2 1FIW PBZ 49.4163
3 1PQ7 ARG 49.5536
APoc FAQ
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