Receptor
PDB id Resolution Class Description Source Keywords
3TU7 2.49 Å EC: 3.4.21.5 HUMAN ALPHA-THROMBIN COMPLEXED WITH N-(METHYLSULFONYL)-D-PHE N-((1-CARBAMIMIDOYL-4-PIPERIDINYL)METHYL)-L-PROLINAMIDE (BM HOMO SAPIENS SERINE PROTEASE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: MOLECULAR DESIGN AND STRUCTURE-ACTIVITY RELATIONSHI LEADING TO THE POTENT, SELECTIVE, AND ORALLY ACTIVE ACTIVE SITE INHIBITOR BMS-189664. BIOORG.MED.CHEM.LETT. V. 12 45 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
0BM H:1;
Valid;
none;
Ki = 8.17 nM
478.608 C22 H34 N6 O4 S [H]/N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3UTU 1.55 Å EC: 3.4.21.5 HIGH AFFINITY INHIBITOR OF HUMAN THROMBIN HOMO SAPIENS SERINE PROTEASE BLOOD CLOTTING FIBRINOPEPTIDE A HYDROLASEHYDROLASE INHIBITOR COMPLEX
Ref.: BEYOND HEPARINIZATION: DESIGN OF HIGHLY POTENT THRO INHIBITORS SUITABLE FOR SURFACE COUPLING CHEMMEDCHEM V. 7 1965 2012
Members (84)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 27 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 6ZUH ic50 = 27 nM N6H C22 H24 Cl N3 O4 CC1(CN(CCO....
7 3SHC Ki = 1.9 uM B01 C20 H23 Cl N4 O2 c1ccc(cc1)....
8 6T3Q Ki = 379 nM M6Q C20 H25 N5 O2 c1ccc(cc1)....
9 3SI3 Ki = 69.3 uM B03 C20 H24 N4 O2 c1ccc(cc1)....
10 4BAM Ki = 1.14 nM MM9 C24 H36 N6 O3 [H]/N=C(/c....
11 4YES Ki = 9.6 nM 45S C19 H23 Cl N4 O2 Cc1ccc([nH....
12 3DUX Ki = 100 nM 64U C21 H30 Cl N3 O2 c1cc(cc(c1....
13 1K22 Ki = 4 nM MEL C22 H31 N5 O4 c1cc(ccc1C....
14 2ZHQ Ki = 0.75 uM 27U C22 H26 N4 O2 [H]/N=C(/c....
15 3HAT - MBN ABN RNG GLY VAL ARG n/a n/a
16 2ZGX Ki = 180 nM 29U C17 H25 N5 O2 [H]/N=C(/c....
17 2ZC9 Ki = 180 nM 22U C21 H24 Cl N3 O2 c1ccc(cc1)....
18 3UTU Ki = 0.012 nM 1TS C32 H34 Cl N7 O6 S [H]/N=C(/c....
19 1G32 Ki = 780 nM R11 C25 H25 N7 [H]/N=C(/c....
20 3F68 Ki = 8.7 uM 91U C23 H32 Cl N3 O3 CC(=O)N[C@....
21 2ZFP Ki = 6.8 uM 19U C16 H22 Cl N3 O2 CC[C@H](C(....
22 1A4W Ki = 1.2 uM QWE C29 H40 N7 O4 S2 CN(C)c1ccc....
23 2ZGB Ki = 0.54 uM 21U C18 H26 Cl N3 O2 CC(C)C[C@H....
24 3SI4 Ki = 132.2 uM B04 C21 H27 N4 O2 C[n+]1cccc....
25 2C8X ic50 = 220 nM C5M C27 H33 Cl N2 O4 S Cc1cc(c(c(....
26 1C5O Ki = 320 uM BAM C7 H9 N2 c1ccc(cc1)....
27 2C8Y - C3M C20 H22 N2 O3 S c1ccc(cc1)....
28 1D4P Ka = 2000000 M^-1 BPP C22 H24 N4 O [H]/N=C(c1....
29 3SHA Ki = 2.6 uM P97 C20 H23 Cl N4 O2 c1ccc(cc1)....
30 6ZUU ic50 = 3900 nM QQN C22 H24 Cl N3 O4 C[C@@H]1CN....
31 2ZNK Ki = 0.02 uM 31U C19 H29 N5 O2 [H]/N=C(/c....
32 3QX5 Ki = 63.5 uM 02P C21 H26 Cl N4 O2 C[n+]1ccc(....
33 4BAK Ki = 1.22 nM M67 C25 H38 N6 O3 [H]/N=C(/c....
34 3P17 Ki = 33.4 uM 99P C20 H24 N4 O2 c1ccc(cc1)....
35 6ZUN ic50 = 10 nM QQ5 C22 H24 Cl N3 O4 C[C@@H]1CN....
36 1GHV Ki = 45 uM 120 C13 H12 N5 O c1cc2c(cc1....
37 1C1U - BAI C16 H14 N6 c1ccc2c(c1....
38 6ZV7 ic50 = 6 nM QQW C24 H28 Cl N3 O5 C[C@@H]1CN....
39 2ZI2 Ki = 5.7 uM 24U C17 H24 N4 O2 [H]/N=C(/c....
40 1QBV Ki = 4100 nM PPX C21 H27 N5 O2 c1ccc(cc1)....
41 3EGK Ki = 22 uM M18 C20 H27 Cl N2 O5 CC(C)(C)OC....
42 1D3P Ka = 24300000 M^-1 BT3 C32 H37 N3 O3 S c1cc(ccc1C....
43 1A2C ic50 = 0.5 uM 34H LEU PRJ OAR n/a n/a
44 6EO9 Ki = 160 nM 2OJ C40 H50 Cl N3 O14 S CC(C)N1CCC....
45 6ZUX ic50 = 4 nM QQE C24 H28 Cl N3 O5 C[C@H]1CN(....
46 3QTV Ki = 22.5 uM 06P C21 H27 N4 O2 C[n+]1ccc(....
47 1AIX - T19 C32 H34 B N3 O6 B([C@H](C(....
48 2ZDA - 32U C22 H28 N5 O2 c1ccc(cc1)....
49 1K21 Ki = 4.2 nM IGN C21 H38 N6 O4 C1CCC(CC1)....
50 4BAN Ki = 2.43 nM M6S C23 H34 N6 O3 [H]/N=C(/c....
51 6ROT Ki = 483.63 nM KDQ C22 H26 Cl N3 O5 S c1ccc(cc1)....
52 6T4A Ki = 140 nM J5K C20 H25 N5 O2 c1ccc(cc1)....
53 1G30 Ki = 140 nM T87 C29 H31 N7 O3 [H]/N=C(/c....
54 6EO8 Ki = 100 nM 2FN C32 H42 Cl N3 O10 S CC(C)N1CCC....
55 1MU6 Ki = 4.2 nM CDA C20 H19 F3 N6 O2 CC1=CN=C(C....
56 1FPC Ki = 0.1 uM 0ZI C25 H39 N6 O3 S NULL
57 6TDT Ki = 1213 nM LXW C26 H28 N4 O2 c1ccc(cc1)....
58 2ZF0 - 51U C22 H27 N3 O2 Cc1cccc(c1....
59 1W7G Ki ~ 13 uM MIU C20 H32 F3 N7 O3 S c1cc(cc(c1....
60 3DHK Ki = 47 nM 23U C27 H28 Cl N3 O2 c1ccc(cc1)....
61 2ZDV - 37U C21 H24 F N3 O2 c1ccc(cc1)....
62 2ZO3 Ki = 0.1 nM 33U C28 H31 N5 O2 [H]/N=C(/c....
63 1NRS - LEU ASP PRO ARG n/a n/a
64 3TU7 Ki = 8.17 nM 0BM C22 H34 N6 O4 S [H]/N=C(N)....
65 6GBW Ki = 3.51 nM EU5 C26 H36 Cl N7 O4 S [H]/N=C(N)....
66 6ZUW ic50 = 0.4 nM QQK C26 H32 Cl N3 O5 CC[C@@H]1C....
67 1KTS Ki = 4.5 nM C24 C27 H29 N7 O3 CCOC(=O)CC....
68 1GHY Ki = 0.008 uM 121 C13 H12 N5 O c1cc(c(nc1....
69 1MU8 Ki = 1 nM CDB C21 H23 F3 N6 O2 Cc1ccnc(c1....
70 1MUE Ki = 2.3 nM CDD C20 H17 Cl F3 N5 O3 c1ccc(c(c1....
71 2C8W ic50 = 3.7 nM C7M C25 H30 Cl N6 O4 S COc1ccc(cc....
72 1O5G Ki = 11 uM CR9 C21 H23 F N4 O2 C[C@H]1CCC....
73 1BCU Kd = 0.53 mM PRL C13 H11 N3 c1cc(cc2c1....
74 3QTO Ki = 74.8 uM 10P C21 H27 N4 O2 C[n+]1cccc....
75 1GHW Ki = 4 uM BMZ C14 H13 N4 O c1ccc(c(c1....
76 1C1V Ki = 0.023 uM BAB C17 H19 N8 c1cc2c(cc1....
77 1TOM Ki = 5 nM MIN C22 H34 N4 O2 CN[C@H](Cc....
78 1KTT ic50 = 1.5 uM C02 C22 H21 N5 O2 S Cn1c2ccc(c....
79 6ZV8 ic50 = 0.7 nM QQT C24 H27 Cl F N3 O5 C[C@H]1CN(....
80 3SV2 Ki = 64 uM P05 C20 H24 N4 O2 c1ccc(cc1)....
81 1O2G Ki = 0.76 uM 696 C21 H17 N3 O c1ccc(cc1)....
82 2C93 ic50 = 12 uM C4M C20 H28 N2 O4 S Cc1cc(c(c(....
83 4LXB ic50 = 7 nM 7R9 C26 H32 Cl F2 N5 O6 S2 CN(C)[C@H]....
84 3QWC Ki = 55.4 uM 98P C21 H26 Cl N4 O2 C[n+]1ccc(....
70% Homology Family (112)
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 6ZUH ic50 = 27 nM N6H C22 H24 Cl N3 O4 CC1(CN(CCO....
7 3SHC Ki = 1.9 uM B01 C20 H23 Cl N4 O2 c1ccc(cc1)....
8 6T3Q Ki = 379 nM M6Q C20 H25 N5 O2 c1ccc(cc1)....
9 3SI3 Ki = 69.3 uM B03 C20 H24 N4 O2 c1ccc(cc1)....
10 4BAM Ki = 1.14 nM MM9 C24 H36 N6 O3 [H]/N=C(/c....
11 4YES Ki = 9.6 nM 45S C19 H23 Cl N4 O2 Cc1ccc([nH....
12 3DUX Ki = 100 nM 64U C21 H30 Cl N3 O2 c1cc(cc(c1....
13 1K22 Ki = 4 nM MEL C22 H31 N5 O4 c1cc(ccc1C....
14 2ZHQ Ki = 0.75 uM 27U C22 H26 N4 O2 [H]/N=C(/c....
15 3HAT - MBN ABN RNG GLY VAL ARG n/a n/a
16 2ZGX Ki = 180 nM 29U C17 H25 N5 O2 [H]/N=C(/c....
17 2ZC9 Ki = 180 nM 22U C21 H24 Cl N3 O2 c1ccc(cc1)....
18 3UTU Ki = 0.012 nM 1TS C32 H34 Cl N7 O6 S [H]/N=C(/c....
19 1G32 Ki = 780 nM R11 C25 H25 N7 [H]/N=C(/c....
20 3F68 Ki = 8.7 uM 91U C23 H32 Cl N3 O3 CC(=O)N[C@....
21 2ZFP Ki = 6.8 uM 19U C16 H22 Cl N3 O2 CC[C@H](C(....
22 1A4W Ki = 1.2 uM QWE C29 H40 N7 O4 S2 CN(C)c1ccc....
23 2ZGB Ki = 0.54 uM 21U C18 H26 Cl N3 O2 CC(C)C[C@H....
24 3SI4 Ki = 132.2 uM B04 C21 H27 N4 O2 C[n+]1cccc....
25 2C8X ic50 = 220 nM C5M C27 H33 Cl N2 O4 S Cc1cc(c(c(....
26 1C5O Ki = 320 uM BAM C7 H9 N2 c1ccc(cc1)....
27 2C8Y - C3M C20 H22 N2 O3 S c1ccc(cc1)....
28 1D4P Ka = 2000000 M^-1 BPP C22 H24 N4 O [H]/N=C(c1....
29 3SHA Ki = 2.6 uM P97 C20 H23 Cl N4 O2 c1ccc(cc1)....
30 6ZUU ic50 = 3900 nM QQN C22 H24 Cl N3 O4 C[C@@H]1CN....
31 2ZNK Ki = 0.02 uM 31U C19 H29 N5 O2 [H]/N=C(/c....
32 3QX5 Ki = 63.5 uM 02P C21 H26 Cl N4 O2 C[n+]1ccc(....
33 4BAK Ki = 1.22 nM M67 C25 H38 N6 O3 [H]/N=C(/c....
34 3P17 Ki = 33.4 uM 99P C20 H24 N4 O2 c1ccc(cc1)....
35 6ZUN ic50 = 10 nM QQ5 C22 H24 Cl N3 O4 C[C@@H]1CN....
36 1GHV Ki = 45 uM 120 C13 H12 N5 O c1cc2c(cc1....
37 1C1U - BAI C16 H14 N6 c1ccc2c(c1....
38 6ZV7 ic50 = 6 nM QQW C24 H28 Cl N3 O5 C[C@@H]1CN....
39 2ZI2 Ki = 5.7 uM 24U C17 H24 N4 O2 [H]/N=C(/c....
40 1QBV Ki = 4100 nM PPX C21 H27 N5 O2 c1ccc(cc1)....
41 3EGK Ki = 22 uM M18 C20 H27 Cl N2 O5 CC(C)(C)OC....
42 1D3P Ka = 24300000 M^-1 BT3 C32 H37 N3 O3 S c1cc(ccc1C....
43 1A2C ic50 = 0.5 uM 34H LEU PRJ OAR n/a n/a
44 6EO9 Ki = 160 nM 2OJ C40 H50 Cl N3 O14 S CC(C)N1CCC....
45 6ZUX ic50 = 4 nM QQE C24 H28 Cl N3 O5 C[C@H]1CN(....
46 3QTV Ki = 22.5 uM 06P C21 H27 N4 O2 C[n+]1ccc(....
47 1AIX - T19 C32 H34 B N3 O6 B([C@H](C(....
48 2ZDA - 32U C22 H28 N5 O2 c1ccc(cc1)....
49 1K21 Ki = 4.2 nM IGN C21 H38 N6 O4 C1CCC(CC1)....
50 4BAN Ki = 2.43 nM M6S C23 H34 N6 O3 [H]/N=C(/c....
51 6ROT Ki = 483.63 nM KDQ C22 H26 Cl N3 O5 S c1ccc(cc1)....
52 6T4A Ki = 140 nM J5K C20 H25 N5 O2 c1ccc(cc1)....
53 1G30 Ki = 140 nM T87 C29 H31 N7 O3 [H]/N=C(/c....
54 6EO8 Ki = 100 nM 2FN C32 H42 Cl N3 O10 S CC(C)N1CCC....
55 1MU6 Ki = 4.2 nM CDA C20 H19 F3 N6 O2 CC1=CN=C(C....
56 1FPC Ki = 0.1 uM 0ZI C25 H39 N6 O3 S NULL
57 6TDT Ki = 1213 nM LXW C26 H28 N4 O2 c1ccc(cc1)....
58 2ZF0 - 51U C22 H27 N3 O2 Cc1cccc(c1....
59 1W7G Ki ~ 13 uM MIU C20 H32 F3 N7 O3 S c1cc(cc(c1....
60 3DHK Ki = 47 nM 23U C27 H28 Cl N3 O2 c1ccc(cc1)....
61 2ZDV - 37U C21 H24 F N3 O2 c1ccc(cc1)....
62 2ZO3 Ki = 0.1 nM 33U C28 H31 N5 O2 [H]/N=C(/c....
63 1NRS - LEU ASP PRO ARG n/a n/a
64 3TU7 Ki = 8.17 nM 0BM C22 H34 N6 O4 S [H]/N=C(N)....
65 6GBW Ki = 3.51 nM EU5 C26 H36 Cl N7 O4 S [H]/N=C(N)....
66 6ZUW ic50 = 0.4 nM QQK C26 H32 Cl N3 O5 CC[C@@H]1C....
67 1KTS Ki = 4.5 nM C24 C27 H29 N7 O3 CCOC(=O)CC....
68 1GHY Ki = 0.008 uM 121 C13 H12 N5 O c1cc(c(nc1....
69 1MU8 Ki = 1 nM CDB C21 H23 F3 N6 O2 Cc1ccnc(c1....
70 1MUE Ki = 2.3 nM CDD C20 H17 Cl F3 N5 O3 c1ccc(c(c1....
71 2C8W ic50 = 3.7 nM C7M C25 H30 Cl N6 O4 S COc1ccc(cc....
72 1O5G Ki = 11 uM CR9 C21 H23 F N4 O2 C[C@H]1CCC....
73 1BCU Kd = 0.53 mM PRL C13 H11 N3 c1cc(cc2c1....
74 3QTO Ki = 74.8 uM 10P C21 H27 N4 O2 C[n+]1cccc....
75 1GHW Ki = 4 uM BMZ C14 H13 N4 O c1ccc(c(c1....
76 1C1V Ki = 0.023 uM BAB C17 H19 N8 c1cc2c(cc1....
77 1TOM Ki = 5 nM MIN C22 H34 N4 O2 CN[C@H](Cc....
78 1KTT ic50 = 1.5 uM C02 C22 H21 N5 O2 S Cn1c2ccc(c....
79 6ZV8 ic50 = 0.7 nM QQT C24 H27 Cl F N3 O5 C[C@H]1CN(....
80 3SV2 Ki = 64 uM P05 C20 H24 N4 O2 c1ccc(cc1)....
81 1O2G Ki = 0.76 uM 696 C21 H17 N3 O c1ccc(cc1)....
82 2C93 ic50 = 12 uM C4M C20 H28 N2 O4 S Cc1cc(c(c(....
83 4LXB ic50 = 7 nM 7R9 C26 H32 Cl F2 N5 O6 S2 CN(C)[C@H]....
84 3QWC Ki = 55.4 uM 98P C21 H26 Cl N4 O2 C[n+]1ccc(....
85 1D3D Ka = 1240000000 M^-1 BZT C32 H35 Br N2 O2 S c1cc(ccc1c....
86 4UFG - D6J C29 H35 N5 O4 S CC[C@@H](C....
87 5AFZ Kd = 0.16 uM UET C26 H29 N5 O4 S c1ccc(cc1)....
88 4UE7 Kd = 107 uM MRZ C6 H13 N3 [H]/N=C(N)....
89 3BIU - 10U C20 H29 N5 O2 c1cc(ccc1C....
90 4UFF - 6V2 C27 H31 N5 O4 S [H]/N=C(c1....
91 5AHG - Y4L C8 H11 Cl N2 O2 S CN(C)S(=O)....
92 3BIV - 11U C21 H31 N5 O2 [H]/N=C(/c....
93 4AX9 Ki = 0.00027 uM N5N C26 H34 N6 O6 S [H]/N=C(/N....
94 4UEH Kd = 355 uM BEN C7 H8 N2 [H]/N=C(c1....
95 4UFD - S49 C29 H33 N5 O4 S [H]/N=C(/c....
96 2V3O - I26 C24 H33 F N4 O3 [H]/N=C(/c....
97 5AF9 Kd = 1003 uM SJR C13 H12 N2 O2 COc1ccc(cc....
98 4UD9 Kd = 475 uM FQI C5 H4 Cl N O S c1cc(sc1C(....
99 1T4U - 81A C20 H25 N3 O7 S2 [H]/N=C(N)....
100 2R2M Ki = 47.1 nM I50 C19 H21 Cl F3 N5 O2 [H]/N=C(/N....
101 5AFY - WCE C7 H6 Cl N O c1cc(cc(c1....
102 6ZUG ic50 = 12 nM QPW C24 H28 Cl N3 O4 CCCN(C[C@@....
103 1T4V Ki = 0.021 uM 14A C19 H27 Cl N4 O3 C=CCN(C1CC....
104 4UFE - 3ZD C27 H31 N5 O4 S [H]/N=C(c1....
105 4UDW Kd = 0.27 uM N6L C21 H23 Cl2 N3 O2 c1ccc(cc1)....
106 2CF8 Ki = 0.008 uM ESH C26 H31 Cl N4 O [H]/N=C(c1....
107 2CF9 Ki = 0.015 uM 348 C27 H34 N4 O2 [H]/N=C(c1....
108 1VZQ Ki = 36 nM SHY C24 H24 N4 O5 [H]/N=C(c1....
109 1C4V Ki = 0.016 nM IH2 C30 H36 N6 O3 [H]/N=C(C1....
110 2V3H - I25 C24 H34 N4 O3 [H]/N=C(/c....
111 2CN0 Ki = 22 nM F25 C24 H27 F3 N4 O c1cc(ccc1C....
112 1OYT Ki = 0.057 uM FSN C23 H24 F N4 O2 c1cc(ccc1C....
50% Homology Family (115)
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 6ZUH ic50 = 27 nM N6H C22 H24 Cl N3 O4 CC1(CN(CCO....
7 3SHC Ki = 1.9 uM B01 C20 H23 Cl N4 O2 c1ccc(cc1)....
8 6T3Q Ki = 379 nM M6Q C20 H25 N5 O2 c1ccc(cc1)....
9 3SI3 Ki = 69.3 uM B03 C20 H24 N4 O2 c1ccc(cc1)....
10 4BAM Ki = 1.14 nM MM9 C24 H36 N6 O3 [H]/N=C(/c....
11 4YES Ki = 9.6 nM 45S C19 H23 Cl N4 O2 Cc1ccc([nH....
12 3DUX Ki = 100 nM 64U C21 H30 Cl N3 O2 c1cc(cc(c1....
13 1K22 Ki = 4 nM MEL C22 H31 N5 O4 c1cc(ccc1C....
14 2ZHQ Ki = 0.75 uM 27U C22 H26 N4 O2 [H]/N=C(/c....
15 3HAT - MBN ABN RNG GLY VAL ARG n/a n/a
16 2ZGX Ki = 180 nM 29U C17 H25 N5 O2 [H]/N=C(/c....
17 2ZC9 Ki = 180 nM 22U C21 H24 Cl N3 O2 c1ccc(cc1)....
18 3UTU Ki = 0.012 nM 1TS C32 H34 Cl N7 O6 S [H]/N=C(/c....
19 1G32 Ki = 780 nM R11 C25 H25 N7 [H]/N=C(/c....
20 3F68 Ki = 8.7 uM 91U C23 H32 Cl N3 O3 CC(=O)N[C@....
21 2ZFP Ki = 6.8 uM 19U C16 H22 Cl N3 O2 CC[C@H](C(....
22 1A4W Ki = 1.2 uM QWE C29 H40 N7 O4 S2 CN(C)c1ccc....
23 2ZGB Ki = 0.54 uM 21U C18 H26 Cl N3 O2 CC(C)C[C@H....
24 3SI4 Ki = 132.2 uM B04 C21 H27 N4 O2 C[n+]1cccc....
25 2C8X ic50 = 220 nM C5M C27 H33 Cl N2 O4 S Cc1cc(c(c(....
26 1C5O Ki = 320 uM BAM C7 H9 N2 c1ccc(cc1)....
27 2C8Y - C3M C20 H22 N2 O3 S c1ccc(cc1)....
28 1D4P Ka = 2000000 M^-1 BPP C22 H24 N4 O [H]/N=C(c1....
29 3SHA Ki = 2.6 uM P97 C20 H23 Cl N4 O2 c1ccc(cc1)....
30 6ZUU ic50 = 3900 nM QQN C22 H24 Cl N3 O4 C[C@@H]1CN....
31 2ZNK Ki = 0.02 uM 31U C19 H29 N5 O2 [H]/N=C(/c....
32 3QX5 Ki = 63.5 uM 02P C21 H26 Cl N4 O2 C[n+]1ccc(....
33 4BAK Ki = 1.22 nM M67 C25 H38 N6 O3 [H]/N=C(/c....
34 3P17 Ki = 33.4 uM 99P C20 H24 N4 O2 c1ccc(cc1)....
35 6ZUN ic50 = 10 nM QQ5 C22 H24 Cl N3 O4 C[C@@H]1CN....
36 1GHV Ki = 45 uM 120 C13 H12 N5 O c1cc2c(cc1....
37 1C1U - BAI C16 H14 N6 c1ccc2c(c1....
38 6ZV7 ic50 = 6 nM QQW C24 H28 Cl N3 O5 C[C@@H]1CN....
39 2ZI2 Ki = 5.7 uM 24U C17 H24 N4 O2 [H]/N=C(/c....
40 1QBV Ki = 4100 nM PPX C21 H27 N5 O2 c1ccc(cc1)....
41 3EGK Ki = 22 uM M18 C20 H27 Cl N2 O5 CC(C)(C)OC....
42 1D3P Ka = 24300000 M^-1 BT3 C32 H37 N3 O3 S c1cc(ccc1C....
43 1A2C ic50 = 0.5 uM 34H LEU PRJ OAR n/a n/a
44 6EO9 Ki = 160 nM 2OJ C40 H50 Cl N3 O14 S CC(C)N1CCC....
45 6ZUX ic50 = 4 nM QQE C24 H28 Cl N3 O5 C[C@H]1CN(....
46 3QTV Ki = 22.5 uM 06P C21 H27 N4 O2 C[n+]1ccc(....
47 1AIX - T19 C32 H34 B N3 O6 B([C@H](C(....
48 2ZDA - 32U C22 H28 N5 O2 c1ccc(cc1)....
49 1K21 Ki = 4.2 nM IGN C21 H38 N6 O4 C1CCC(CC1)....
50 4BAN Ki = 2.43 nM M6S C23 H34 N6 O3 [H]/N=C(/c....
51 6ROT Ki = 483.63 nM KDQ C22 H26 Cl N3 O5 S c1ccc(cc1)....
52 6T4A Ki = 140 nM J5K C20 H25 N5 O2 c1ccc(cc1)....
53 1G30 Ki = 140 nM T87 C29 H31 N7 O3 [H]/N=C(/c....
54 6EO8 Ki = 100 nM 2FN C32 H42 Cl N3 O10 S CC(C)N1CCC....
55 1MU6 Ki = 4.2 nM CDA C20 H19 F3 N6 O2 CC1=CN=C(C....
56 1FPC Ki = 0.1 uM 0ZI C25 H39 N6 O3 S NULL
57 6TDT Ki = 1213 nM LXW C26 H28 N4 O2 c1ccc(cc1)....
58 2ZF0 - 51U C22 H27 N3 O2 Cc1cccc(c1....
59 1W7G Ki ~ 13 uM MIU C20 H32 F3 N7 O3 S c1cc(cc(c1....
60 3DHK Ki = 47 nM 23U C27 H28 Cl N3 O2 c1ccc(cc1)....
61 2ZDV - 37U C21 H24 F N3 O2 c1ccc(cc1)....
62 2ZO3 Ki = 0.1 nM 33U C28 H31 N5 O2 [H]/N=C(/c....
63 1NRS - LEU ASP PRO ARG n/a n/a
64 3TU7 Ki = 8.17 nM 0BM C22 H34 N6 O4 S [H]/N=C(N)....
65 6GBW Ki = 3.51 nM EU5 C26 H36 Cl N7 O4 S [H]/N=C(N)....
66 6ZUW ic50 = 0.4 nM QQK C26 H32 Cl N3 O5 CC[C@@H]1C....
67 1KTS Ki = 4.5 nM C24 C27 H29 N7 O3 CCOC(=O)CC....
68 1GHY Ki = 0.008 uM 121 C13 H12 N5 O c1cc(c(nc1....
69 1MU8 Ki = 1 nM CDB C21 H23 F3 N6 O2 Cc1ccnc(c1....
70 1MUE Ki = 2.3 nM CDD C20 H17 Cl F3 N5 O3 c1ccc(c(c1....
71 2C8W ic50 = 3.7 nM C7M C25 H30 Cl N6 O4 S COc1ccc(cc....
72 1O5G Ki = 11 uM CR9 C21 H23 F N4 O2 C[C@H]1CCC....
73 1BCU Kd = 0.53 mM PRL C13 H11 N3 c1cc(cc2c1....
74 3QTO Ki = 74.8 uM 10P C21 H27 N4 O2 C[n+]1cccc....
75 1GHW Ki = 4 uM BMZ C14 H13 N4 O c1ccc(c(c1....
76 1C1V Ki = 0.023 uM BAB C17 H19 N8 c1cc2c(cc1....
77 1TOM Ki = 5 nM MIN C22 H34 N4 O2 CN[C@H](Cc....
78 1KTT ic50 = 1.5 uM C02 C22 H21 N5 O2 S Cn1c2ccc(c....
79 6ZV8 ic50 = 0.7 nM QQT C24 H27 Cl F N3 O5 C[C@H]1CN(....
80 3SV2 Ki = 64 uM P05 C20 H24 N4 O2 c1ccc(cc1)....
81 1O2G Ki = 0.76 uM 696 C21 H17 N3 O c1ccc(cc1)....
82 2C93 ic50 = 12 uM C4M C20 H28 N2 O4 S Cc1cc(c(c(....
83 4LXB ic50 = 7 nM 7R9 C26 H32 Cl F2 N5 O6 S2 CN(C)[C@H]....
84 3QWC Ki = 55.4 uM 98P C21 H26 Cl N4 O2 C[n+]1ccc(....
85 1D3D Ka = 1240000000 M^-1 BZT C32 H35 Br N2 O2 S c1cc(ccc1c....
86 4UFG - D6J C29 H35 N5 O4 S CC[C@@H](C....
87 5AFZ Kd = 0.16 uM UET C26 H29 N5 O4 S c1ccc(cc1)....
88 4UE7 Kd = 107 uM MRZ C6 H13 N3 [H]/N=C(N)....
89 3BIU - 10U C20 H29 N5 O2 c1cc(ccc1C....
90 4UFF - 6V2 C27 H31 N5 O4 S [H]/N=C(c1....
91 5AHG - Y4L C8 H11 Cl N2 O2 S CN(C)S(=O)....
92 3BIV - 11U C21 H31 N5 O2 [H]/N=C(/c....
93 4AX9 Ki = 0.00027 uM N5N C26 H34 N6 O6 S [H]/N=C(/N....
94 4UEH Kd = 355 uM BEN C7 H8 N2 [H]/N=C(c1....
95 4UFD - S49 C29 H33 N5 O4 S [H]/N=C(/c....
96 2V3O - I26 C24 H33 F N4 O3 [H]/N=C(/c....
97 5AF9 Kd = 1003 uM SJR C13 H12 N2 O2 COc1ccc(cc....
98 4UD9 Kd = 475 uM FQI C5 H4 Cl N O S c1cc(sc1C(....
99 1T4U - 81A C20 H25 N3 O7 S2 [H]/N=C(N)....
100 2R2M Ki = 47.1 nM I50 C19 H21 Cl F3 N5 O2 [H]/N=C(/N....
101 5AFY - WCE C7 H6 Cl N O c1cc(cc(c1....
102 6ZUG ic50 = 12 nM QPW C24 H28 Cl N3 O4 CCCN(C[C@@....
103 1T4V Ki = 0.021 uM 14A C19 H27 Cl N4 O3 C=CCN(C1CC....
104 4UFE - 3ZD C27 H31 N5 O4 S [H]/N=C(c1....
105 4UDW Kd = 0.27 uM N6L C21 H23 Cl2 N3 O2 c1ccc(cc1)....
106 2CF8 Ki = 0.008 uM ESH C26 H31 Cl N4 O [H]/N=C(c1....
107 2CF9 Ki = 0.015 uM 348 C27 H34 N4 O2 [H]/N=C(c1....
108 1VZQ Ki = 36 nM SHY C24 H24 N4 O5 [H]/N=C(c1....
109 2HGT - DPN PRO ARG n/a n/a
110 3VXE - DPN PRO ARG n/a n/a
111 1C4V Ki = 0.016 nM IH2 C30 H36 N6 O3 [H]/N=C(C1....
112 2V3H - I25 C24 H34 N4 O3 [H]/N=C(/c....
113 2CN0 Ki = 22 nM F25 C24 H27 F3 N4 O c1cc(ccc1C....
114 1OYT Ki = 0.057 uM FSN C23 H24 F N4 O2 c1cc(ccc1C....
115 1TMT - DPN PRO ARG n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 0BM; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 0BM 1 1
2 J3I 0.694118 0.743243
3 MIN 0.611111 0.618421
4 S49 0.504854 0.87013
5 06P 0.428571 0.636364
6 AZL 0.418182 0.621951
7 32U 0.415842 0.636364
8 RA8 0.409091 0.884615
9 10P 0.407767 0.641026
10 51U 0.405941 0.626667
11 B04 0.405941 0.620253
12 P05 0.4 0.618421
Similar Ligands (3D)
Ligand no: 1; Ligand: 0BM; Similar ligands found: 6
No: Ligand Similarity coefficient
1 CDO 0.9231
2 NA9 0.9161
3 3SP 0.8914
4 N12 0.8668
5 27U 0.8652
6 163 0.8610
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3UTU; Ligand: 1TS; Similar sites found with APoc: 5
This union binding pocket(no: 1) in the query (biounit: 3utu.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
1 1GJC 130 45.0593
2 1OSS BEN 47.0852
3 6B74 BEN 48.1481
4 1FIW PBZ 49.0347
5 1PQ7 ARG 49.5536
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