Receptor
PDB id Resolution Class Description Source Keywords
2C8Z 2.14 Å EC: 3.4.21.5 THROMBIN INHIBITORS HOMO SAPIENS PROTEASE BLOOD COAGULATION THROMBIN GAMMA-CARBOXYGLUTAMICGLYCOPROTEIN KRINGLE SERINE PROTEASE HYDROLASE-HYDROLASEINHIBITOR COMPLEX
Ref.: APPLICATION OF FRAGMENT SCREENING AND FRAGMENT LINK THE DISCOVERY OF NOVEL THROMBIN INHIBITORS J.MED.CHEM. V. 49 1346 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
C2A B:1250;
Valid;
none;
ic50 > 1 mM
141.598 C7 H8 Cl N c1cc(...
DMS B:1249;
Invalid;
none;
submit data
78.133 C2 H6 O S CS(=O...
NA B:1248;
Part of Protein;
none;
submit data
22.99 Na [Na+]
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: C2A; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 C2A 1 1
2 JFJ 0.485714 0.727273
3 4JH 0.454545 0.888889
Similar Ligands (3D)
Ligand no: 1; Ligand: C2A; Similar ligands found: 1030
No: Ligand Similarity coefficient
1 4H2 0.9660
2 CRS 0.9658
3 HGQ 0.9649
4 B3R 0.9631
5 M3T 0.9618
6 URA 0.9618
7 HEW 0.9609
8 26D 0.9605
9 ABN 0.9586
10 3CH 0.9585
11 CIG 0.9584
12 APY 0.9584
13 284 0.9579
14 RCO 0.9571
15 NMJ 0.9569
16 KOJ 0.9557
17 BVF 0.9552
18 3XX 0.9542
19 IFM 0.9541
20 SYN 0.9539
21 F81 0.9539
22 DFB 0.9538
23 3NT 0.9537
24 LG5 0.9532
25 3OC 0.9531
26 47J 0.9529
27 PYJ 0.9528
28 HHQ 0.9524
29 B24 0.9518
30 8GF 0.9517
31 PY7 0.9514
32 LG3 0.9503
33 2A7 0.9501
34 AMC 0.9500
35 M2H 0.9488
36 HBX 0.9479
37 AZF 0.9476
38 JZ3 0.9476
39 R8S 0.9475
40 RP7 0.9470
41 ZZ3 0.9469
42 2DR 0.9469
43 CYT 0.9468
44 FPI 0.9468
45 282 0.9463
46 1MR 0.9448
47 53C 0.9446
48 3Z7 0.9443
49 OVV 0.9440
50 3HB 0.9437
51 OHG 0.9436
52 9CL 0.9432
53 WCE 0.9426
54 AHR 0.9426
55 OXZ 0.9425
56 R8A 0.9421
57 3AB 0.9419
58 S76 0.9417
59 H76 0.9416
60 4CS 0.9402
61 IDH 0.9400
62 2YU 0.9396
63 5MK 0.9389
64 DTL 0.9383
65 EUG 0.9381
66 URF 0.9379
67 286 0.9378
68 AGK 0.9378
69 PEL 0.9378
70 285 0.9375
71 NK 0.9375
72 54G 0.9374
73 HT4 0.9374
74 5JC 0.9371
75 0R0 0.9371
76 4ZC 0.9370
77 5M0 0.9366
78 GAB 0.9366
79 23A 0.9364
80 6PC 0.9360
81 DIE 0.9359
82 Y8I 0.9358
83 JZ1 0.9357
84 A1U 0.9356
85 4ZE 0.9356
86 3BZ 0.9356
87 DUC 0.9352
88 BR9 0.9350
89 GTQ 0.9349
90 TM7 0.9348
91 SX1 0.9347
92 7WG 0.9345
93 HX3 0.9344
94 BRT 0.9342
95 27Y 0.9339
96 RSO 0.9339
97 MWJ 0.9333
98 5RG 0.9332
99 PEA 0.9331
100 2AC 0.9329
101 MZW 0.9328
102 WBU 0.9327
103 BP9 0.9327
104 MWM 0.9325
105 4HM 0.9325
106 AS3 0.9321
107 JZ7 0.9318
108 6UA 0.9317
109 1P3 0.9316
110 4M4 0.9315
111 MCT 0.9311
112 9TZ 0.9309
113 3DM 0.9309
114 4HO 0.9308
115 23W 0.9307
116 JZ4 0.9306
117 4XR 0.9304
118 4CL 0.9304
119 HPY 0.9303
120 GIF 0.9302
121 275 0.9299
122 2LP 0.9296
123 QOS 0.9295
124 LYL 0.9295
125 8GC 0.9294
126 BAM 0.9294
127 HY1 0.9293
128 271 0.9293
129 34A 0.9291
130 XBZ 0.9287
131 4JJ 0.9286
132 V55 0.9286
133 ERH 0.9284
134 H3M 0.9283
135 II6 0.9282
136 PZA 0.9282
137 PYF 0.9280
138 XYD 0.9278
139 2MP 0.9278
140 42J 0.9276
141 RIB 0.9273
142 5HN 0.9271
143 45L 0.9270
144 5ZE 0.9269
145 JZ2 0.9264
146 CEE 0.9263
147 9X7 0.9260
148 BEZ 0.9260
149 Z6J 0.9259
150 278 0.9257
151 3M0 0.9257
152 HVQ 0.9257
153 BVC 0.9257
154 261 0.9256
155 G4D 0.9256
156 PYD 0.9253
157 ICP 0.9253
158 FE DB1 0.9253
159 TLD 0.9249
160 280 0.9248
161 BSX 0.9247
162 IP0 0.9245
163 M1E 0.9243
164 3HA 0.9241
165 1MC 0.9241
166 6MH 0.9235
167 TDR 0.9234
168 TH0 0.9234
169 12M 0.9234
170 DBH 0.9233
171 2CM 0.9233
172 NBE 0.9232
173 F0J 0.9232
174 M58 0.9230
175 3F0 0.9230
176 ORO 0.9230
177 6LW 0.9228
178 7MU 0.9225
179 CXF 0.9225
180 RSF 0.9225
181 SWD 0.9222
182 PRY 0.9222
183 SS2 0.9222
184 SS1 0.9221
185 DUB 0.9220
186 PBC 0.9217
187 2XX 0.9215
188 E60 0.9214
189 O7U 0.9214
190 QSC 0.9214
191 24T 0.9213
192 PYG 0.9213
193 D1X 0.9213
194 1LN 0.9212
195 FP1 0.9210
196 1DW 0.9210
197 3U4 0.9209
198 DGJ 0.9208
199 EV0 0.9208
200 51F 0.9204
201 TZE 0.9203
202 BE2 0.9202
203 2MY 0.9200
204 34D 0.9200
205 069 0.9195
206 SAL 0.9194
207 1AB 0.9191
208 43M 0.9191
209 P3K 0.9190
210 BNS 0.9189
211 93B 0.9187
212 ROR 0.9187
213 94N 0.9186
214 3MB 0.9186
215 TM4 0.9184
216 BEN 0.9183
217 NIO 0.9183
218 FYU 0.9181
219 HBA 0.9180
220 2C9 0.9178
221 XYL 0.9177
222 ES6 0.9177
223 RB5 0.9177
224 CEJ 0.9177
225 SJ5 0.9176
226 3SK 0.9175
227 TCZ 0.9174
228 4VP 0.9173
229 NOY 0.9173
230 AX2 0.9173
231 NBZ 0.9173
232 R2B 0.9170
233 3CE 0.9170
234 13X 0.9169
235 5UC 0.9169
236 2ZX 0.9167
237 NCA 0.9165
238 LDP 0.9164
239 AC0 0.9163
240 YCP 0.9161
241 Q88 0.9161
242 NOJ 0.9160
243 3MC 0.9159
244 DOR 0.9157
245 7MH 0.9156
246 5AC 0.9156
247 ES9 0.9155
248 5MH 0.9155
249 HPA 0.9154
250 XYP 0.9154
251 DHB 0.9153
252 14J 0.9152
253 3AY 0.9151
254 GLC 0.9150
255 4SV 0.9150
256 IPH 0.9147
257 NVI 0.9147
258 PCA 0.9146
259 5MB 0.9144
260 5AN 0.9141
261 T6C 0.9141
262 MBD 0.9140
263 MZG 0.9140
264 MZ0 0.9140
265 CXL 0.9138
266 UNU 0.9137
267 BR8 0.9136
268 DIG 0.9135
269 PZI 0.9135
270 XCZ 0.9134
271 SR1 0.9133
272 VNJ 0.9133
273 1XX 0.9133
274 HMU 0.9133
275 FLM 0.9130
276 WDL 0.9129
277 GMN 0.9127
278 51R 0.9125
279 3FA 0.9125
280 MLT 0.9125
281 6MP 0.9122
282 4NC 0.9122
283 TBP 0.9122
284 P9P 0.9121
285 B2J 0.9121
286 LMR 0.9119
287 FAN 0.9119
288 11S 0.9117
289 TTO 0.9116
290 GBD 0.9116
291 717 0.9115
292 HHN 0.9115
293 25T 0.9114
294 GXE 0.9113
295 4JO 0.9111
296 PM6 0.9110
297 FFP 0.9109
298 4JL 0.9109
299 GAG 0.9107
300 ADE 0.9106
301 5MI 0.9105
302 MUC 0.9105
303 OVM 0.9103
304 MLI 0.9103
305 NVA 0.9102
306 1PT 0.9102
307 I3A 0.9102
308 MR1 0.9101
309 IDM 0.9100
310 BZX 0.9099
311 H4N 0.9098
312 2AL 0.9097
313 7HP 0.9096
314 PIH 0.9094
315 6CS 0.9091
316 BVG 0.9091
317 DTT 0.9089
318 HYN 0.9089
319 FBA 0.9087
320 3HP 0.9087
321 MRY 0.9087
322 6AI 0.9087
323 FK1 0.9087
324 XM0 0.9087
325 14O 0.9086
326 IF7 0.9085
327 BP1 0.9084
328 4SD 0.9083
329 AEH 0.9081
330 HMH 0.9081
331 HSE 0.9080
332 ICC 0.9080
333 5H1 0.9080
334 3MH 0.9079
335 9DA 0.9079
336 2IM 0.9079
337 2K4 0.9078
338 F60 0.9077
339 82I 0.9076
340 JKE 0.9076
341 FUL 0.9074
342 HCS 0.9074
343 HAI 0.9074
344 G2F 0.9073
345 HGW 0.9073
346 DMJ 0.9073
347 DTU 0.9073
348 QSB 0.9073
349 9HX 0.9069
350 ZZT 0.9068
351 ASO 0.9065
352 1WD 0.9065
353 9YL 0.9065
354 MAN 0.9064
355 LDU 0.9063
356 C2B 0.9063
357 OXQ 0.9061
358 RIP 0.9060
359 WOT 0.9060
360 JZ5 0.9060
361 AW5 0.9060
362 8NY 0.9060
363 FW5 0.9060
364 24B 0.9058
365 GYE 0.9057
366 MBN 0.9057
367 LER 0.9057
368 BHO 0.9057
369 MYJ 0.9056
370 8CL 0.9054
371 1DJ 0.9054
372 0RW 0.9053
373 INO 0.9053
374 SGL 0.9053
375 OMD 0.9052
376 CYH 0.9052
377 QDK 0.9051
378 RM1 0.9051
379 KTA 0.9050
380 DEN 0.9048
381 JIF 0.9048
382 LXC 0.9047
383 ECE 0.9046
384 BTE 0.9046
385 93K 0.9045
386 NEQ 0.9044
387 XQG 0.9043
388 LCN 0.9043
389 XYS 0.9043
390 9TW 0.9042
391 IHB 0.9042
392 98J 0.9041
393 HVK 0.9040
394 6AP 0.9040
395 0R1 0.9039
396 NSP 0.9036
397 7WV 0.9036
398 BZ3 0.9036
399 ES4 0.9035
400 7N0 0.9034
401 MNM 0.9034
402 GAL 0.9034
403 BZI 0.9033
404 MLA 0.9033
405 OXC 0.9033
406 OAA 0.9032
407 IUR 0.9031
408 3AP 0.9031
409 10L 0.9030
410 TH7 0.9030
411 4AP 0.9030
412 EOL 0.9030
413 FBW 0.9030
414 EDG 0.9029
415 2AP 0.9029
416 2HO 0.9029
417 HXX 0.9027
418 2EZ 0.9026
419 FQI 0.9026
420 270 0.9026
421 DFU 0.9026
422 40E 0.9026
423 CHB 0.9026
424 3ZQ 0.9026
425 9EW 0.9025
426 2A9 0.9025
427 TEO 0.9025
428 HRZ 0.9024
429 OVP 0.9024
430 L60 0.9024
431 F05 0.9024
432 LGA 0.9023
433 6M9 0.9022
434 BEW 0.9022
435 9DG 0.9022
436 40O 0.9022
437 5OB 0.9020
438 FPY 0.9019
439 4JM 0.9019
440 2KT 0.9019
441 XLS 0.9015
442 3DO 0.9015
443 XUL 0.9015
444 TIU 0.9015
445 6M4 0.9012
446 OW4 0.9011
447 FEH 0.9011
448 A2Q 0.9009
449 XAN 0.9009
450 42A 0.9008
451 VGL 0.9008
452 QY9 0.9008
453 60P 0.9007
454 4JP 0.9006
455 A2F 0.9006
456 1DU 0.9006
457 7HQ 0.9006
458 HSM 0.9006
459 ES0 0.9003
460 9PO 0.9002
461 ASC 0.9002
462 IFL 0.9001
463 ISZ 0.9001
464 FRU 0.9001
465 GVH 0.9000
466 YHO 0.8998
467 NTN 0.8998
468 V1L 0.8997
469 64K 0.8996
470 AX7 0.8995
471 3R6 0.8995
472 I1E 0.8993
473 LRH 0.8993
474 IND 0.8992
475 PKU 0.8992
476 PRI 0.8990
477 3PY 0.8990
478 JZ9 0.8989
479 BE7 0.8989
480 IHG 0.8986
481 CWM 0.8985
482 THE 0.8985
483 BZF 0.8984
484 SC2 0.8983
485 LZ1 0.8983
486 1XM 0.8982
487 CFI 0.8982
488 BGC 0.8982
489 GUN 0.8982
490 HIO 0.8982
491 MXN 0.8980
492 7WA 0.8979
493 R1X 0.8978
494 EYK 0.8976
495 H7Y 0.8974
496 G5V 0.8974
497 TAR 0.8974
498 ASP 0.8973
499 CAQ 0.8972
500 NIZ 0.8971
501 MNN 0.8971
502 3V4 0.8970
503 35C 0.8969
504 SNE 0.8967
505 L3Q 0.8967
506 AUD 0.8967
507 DMG 0.8967
508 TMT 0.8966
509 F31 0.8965
510 HYP 0.8964
511 69O 0.8964
512 141 0.8963
513 VNL 0.8963
514 LFR 0.8962
515 GLY ALA 0.8961
516 JAE 0.8961
517 AZA 0.8961
518 XRG 0.8961
519 MRZ 0.8961
520 RNT 0.8960
521 1DH 0.8960
522 2FG 0.8958
523 BOA 0.8957
524 ARA 0.8957
525 PRO 0.8954
526 DHS 0.8954
527 TLA 0.8952
528 C2U 0.8951
529 P92 0.8948
530 XX2 0.8948
531 YH7 0.8945
532 4HS 0.8945
533 CRN 0.8945
534 0CT 0.8944
535 FOT 0.8944
536 0MK 0.8944
537 R9S 0.8942
538 IPZ 0.8941
539 HY3 0.8941
540 RBL 0.8941
541 2MI 0.8940
542 MPI 0.8940
543 4CH 0.8940
544 6X8 0.8938
545 TSS 0.8938
546 CIZ 0.8937
547 ASN 0.8936
548 4XV 0.8936
549 ITN 0.8935
550 2CH 0.8934
551 SF6 0.8934
552 HTS 0.8932
553 LG4 0.8931
554 P2D 0.8931
555 F4Z 0.8931
556 260 0.8931
557 GLA 0.8931
558 XIX 0.8929
559 KG7 0.8929
560 AZG 0.8928
561 263 0.8927
562 HQE 0.8927
563 DA1 0.8926
564 42C 0.8926
565 IMR 0.8925
566 JBN 0.8922
567 PLQ 0.8922
568 BML 0.8921
569 25R 0.8920
570 3AL 0.8920
571 DBX 0.8919
572 1DV 0.8918
573 RNS 0.8917
574 LNO 0.8916
575 KBB 0.8916
576 PMB 0.8916
577 AN0 0.8915
578 F9P 0.8914
579 IT2 0.8913
580 DA4 0.8912
581 LZM 0.8911
582 ZXD 0.8910
583 TFB 0.8910
584 RBJ 0.8909
585 CYS 0.8908
586 PCR 0.8907
587 HQ9 0.8906
588 PAC 0.8906
589 IJZ 0.8904
590 C5J 0.8902
591 Q6T 0.8902
592 PXY 0.8901
593 4XS 0.8900
594 FP2 0.8900
595 FPN 0.8899
596 GAF 0.8899
597 NPO 0.8896
598 1AN 0.8894
599 8G0 0.8894
600 LGC 0.8894
601 7EX 0.8894
602 8LG 0.8893
603 93Q 0.8892
604 PRS 0.8892
605 2EH 0.8891
606 KP6 0.8891
607 SF9 0.8890
608 OHP 0.8890
609 HHA 0.8890
610 DHK 0.8889
611 BDP 0.8884
612 SHA 0.8884
613 PYC 0.8884
614 PDC 0.8883
615 IPB 0.8883
616 PZM 0.8882
617 COI 0.8881
618 FUB 0.8881
619 BCP 0.8881
620 VGD 0.8881
621 4JU 0.8881
622 CFP 0.8880
623 JYD 0.8879
624 938 0.8879
625 FA1 0.8879
626 8H8 0.8878
627 AH8 0.8877
628 DX4 0.8877
629 290 0.8877
630 URQ 0.8877
631 0LH 0.8876
632 GLU 0.8876
633 A13 0.8876
634 ARB 0.8875
635 2PC 0.8874
636 HLR 0.8874
637 KDF 0.8874
638 YIO 0.8871
639 JA8 0.8870
640 GXL 0.8870
641 7B4 0.8870
642 J1Z 0.8870
643 PG0 0.8869
644 DAS 0.8868
645 X6X 0.8868
646 K5W 0.8868
647 3HM 0.8867
648 1P8 0.8866
649 AKH 0.8863
650 DIU 0.8862
651 1GN 0.8862
652 ABV 0.8861
653 ES2 0.8861
654 NNO 0.8860
655 5XC 0.8860
656 FUC 0.8859
657 149 0.8858
658 2AF 0.8857
659 JLZ 0.8856
660 FBM 0.8855
661 0CU 0.8855
662 GLY CYS 0.8855
663 GIV 0.8854
664 IGA 0.8854
665 92Z 0.8854
666 E7Z 0.8853
667 MLE 0.8852
668 FHB 0.8852
669 KBG 0.8852
670 SMV 0.8851
671 5NU 0.8850
672 PHB 0.8850
673 GOO 0.8849
674 XQ0 0.8849
675 TMZ 0.8849
676 HH5 0.8848
677 NXA 0.8847
678 MB3 0.8847
679 DGY 0.8847
680 LEU 0.8847
681 76X 0.8846
682 KSW 0.8844
683 5CU 0.8844
684 FPK 0.8843
685 1SP 0.8843
686 4JN 0.8841
687 URC 0.8841
688 6JN 0.8841
689 TZC 0.8841
690 4A3 0.8840
691 1P7 0.8840
692 NYL 0.8840
693 SVN 0.8840
694 ARW 0.8840
695 ICO 0.8839
696 ALL 0.8837
697 2MH 0.8837
698 DYA 0.8835
699 ABA 0.8835
700 MAK 0.8835
701 150 0.8833
702 H8N 0.8833
703 AC6 0.8832
704 FUF 0.8832
705 HIU 0.8832
706 N5J 0.8831
707 2CQ 0.8830
708 JBK 0.8830
709 32O 0.8829
710 KIA 0.8828
711 KIB 0.8828
712 AEF 0.8827
713 EDR 0.8827
714 DOB 0.8827
715 AAE 0.8827
716 1LQ 0.8825
717 JZ0 0.8824
718 KIV 0.8824
719 NFQ 0.8823
720 VOH 0.8822
721 HJP 0.8821
722 ORN 0.8820
723 I4B 0.8820
724 4Z4 0.8820
725 HH8 0.8819
726 HDA 0.8819
727 4FA 0.8817
728 SVD 0.8817
729 XBT 0.8817
730 T2C 0.8816
731 KMT 0.8814
732 TC7 0.8812
733 EKZ 0.8812
734 L89 0.8811
735 COU 0.8811
736 QSH 0.8811
737 OXE 0.8810
738 YRL 0.8807
739 RUU 0.8807
740 UY7 0.8807
741 5B1 0.8806
742 2H5 0.8806
743 3FH 0.8805
744 TPA 0.8803
745 7VS 0.8803
746 DCY 0.8803
747 OW7 0.8802
748 SOE 0.8802
749 258 0.8802
750 FBJ 0.8802
751 TMH 0.8802
752 4FS 0.8801
753 4AA 0.8800
754 MJ2 0.8800
755 FBV 0.8799
756 DMD 0.8799
757 5JQ 0.8797
758 SRT 0.8797
759 GJZ 0.8795
760 SKM 0.8794
761 268 0.8794
762 FB2 0.8794
763 948 0.8792
764 SER 0.8792
765 BMA 0.8792
766 AKG 0.8791
767 GDE 0.8791
768 2AQ 0.8790
769 VAL 0.8790
770 KJU 0.8790
771 2CK 0.8789
772 FOA 0.8789
773 54D 0.8787
774 6HQ 0.8787
775 JFD 0.8786
776 YAN 0.8786
777 THR 0.8786
778 BHA 0.8783
779 FA0 0.8781
780 6OT 0.8781
781 4XH 0.8780
782 GLF 0.8780
783 AKB 0.8778
784 QUZ 0.8777
785 L99 0.8777
786 0TR 0.8776
787 CLW 0.8775
788 JBH 0.8775
789 94B 0.8775
790 FBU 0.8775
791 M0W 0.8774
792 4M0 0.8774
793 LNR 0.8773
794 B55 0.8773
795 3ID 0.8773
796 URP 0.8772
797 ET2 0.8771
798 75K 0.8770
799 G3F 0.8769
800 M0Q 0.8769
801 2RH 0.8769
802 GCS 0.8768
803 8TX 0.8768
804 SHG 0.8767
805 3C4 0.8767
806 ES5 0.8766
807 4YS 0.8766
808 6GU 0.8766
809 OCH 0.8766
810 M4T 0.8765
811 X0V 0.8765
812 BTY 0.8764
813 NCD 0.8764
814 TZL 0.8762
815 BHH 0.8762
816 QWN 0.8762
817 ZBT 0.8762
818 36R 0.8762
819 SEJ 0.8762
820 IOL 0.8761
821 XIY 0.8761
822 UGC 0.8761
823 BDF 0.8761
824 PAB 0.8761
825 5JL 0.8760
826 5RN 0.8760
827 7CZ 0.8760
828 2AS 0.8759
829 ES1 0.8759
830 45C 0.8759
831 IFP 0.8759
832 MMZ 0.8758
833 FCA 0.8758
834 KKN 0.8757
835 3MG 0.8756
836 PA1 0.8753
837 DBJ 0.8753
838 03V 0.8752
839 HQY 0.8752
840 GRE 0.8751
841 DRL 0.8751
842 JPZ 0.8751
843 2TQ 0.8751
844 H42 0.8750
845 KYD 0.8749
846 5SG 0.8749
847 ADZ 0.8749
848 ABE 0.8749
849 FB1 0.8749
850 5IQ 0.8748
851 5VM 0.8747
852 6F0 0.8746
853 AFR 0.8746
854 WOO 0.8745
855 4XX 0.8744
856 M1A 0.8743
857 1SQ 0.8743
858 C21 0.8742
859 VPR 0.8741
860 5GU 0.8741
861 2D0 0.8740
862 RD4 0.8740
863 HBD 0.8740
864 1Y6 0.8739
865 TP5 0.8737
866 7NI 0.8737
867 I2M 0.8736
868 SPA 0.8735
869 LT1 0.8735
870 J9W 0.8735
871 1WG 0.8734
872 Z82 0.8732
873 CP 0.8732
874 BNF 0.8731
875 CSS 0.8731
876 SAF 0.8731
877 PHU 0.8731
878 M6W 0.8729
879 8S0 0.8727
880 MBG 0.8726
881 ABU 0.8725
882 25W 0.8722
883 4SX 0.8722
884 5Q0 0.8721
885 PD2 0.8721
886 9MG 0.8721
887 MWP 0.8719
888 4FH 0.8719
889 FX1 0.8719
890 MET 0.8719
891 HLZ 0.8717
892 9TY 0.8717
893 YTB 0.8716
894 264 0.8715
895 MEW 0.8714
896 JBE 0.8714
897 5HY 0.8712
898 PBZ 0.8711
899 FGZ 0.8711
900 EA1 0.8711
901 MEV 0.8710
902 ILE 0.8710
903 24W 0.8710
904 95Z 0.8709
905 XAZ 0.8708
906 NPY 0.8707
907 PAF 0.8707
908 GZL 0.8707
909 N4B 0.8706
910 MO8 0.8706
911 N8P 0.8705
912 F9Y 0.8704
913 DTI 0.8702
914 UNC 0.8699
915 CN0 0.8699
916 8EW 0.8696
917 G6D 0.8695
918 67N 0.8694
919 8IG 0.8690
920 2PG 0.8690
921 2EC 0.8689
922 0HO 0.8689
923 PSV 0.8688
924 SWA 0.8688
925 OK7 0.8685
926 MED 0.8683
927 TFU 0.8682
928 ALO 0.8681
929 PFL 0.8679
930 PBE 0.8677
931 HSL 0.8677
932 IZC 0.8676
933 FCB 0.8674
934 8WT 0.8673
935 273 0.8672
936 3MA 0.8671
937 IOM 0.8671
938 2BG 0.8670
939 DXX 0.8669
940 4ME 0.8664
941 MFB 0.8663
942 1XN 0.8660
943 UEG 0.8659
944 PAE 0.8658
945 M1H 0.8657
946 P72 0.8656
947 4HC 0.8656
948 3SL 0.8655
949 AX3 0.8651
950 SIN 0.8651
951 1NP 0.8650
952 ISD 0.8646
953 1F1 0.8646
954 4MA 0.8643
955 ISN 0.8642
956 ZWZ 0.8641
957 FUM 0.8639
958 4P5 0.8636
959 ES7 0.8635
960 MAE 0.8632
961 GLY GLY 0.8630
962 192 0.8629
963 M1Q 0.8629
964 1DQ 0.8629
965 RM4 0.8628
966 1M2 0.8628
967 173 0.8627
968 5NI 0.8624
969 AZ8 0.8621
970 HDH 0.8621
971 7W4 0.8620
972 DPF 0.8618
973 5XB 0.8618
974 1AL 0.8618
975 3IT 0.8617
976 MFU 0.8617
977 CMS 0.8617
978 KPL 0.8616
979 4RW 0.8615
980 A7W 0.8615
981 DHY 0.8615
982 GLY PRO 0.8614
983 PRZ 0.8612
984 SW7 0.8609
985 K2T 0.8609
986 MSN 0.8607
987 RHU 0.8607
988 SFU 0.8603
989 23J 0.8603
990 PE0 0.8599
991 TAG 0.8599
992 SRO 0.8599
993 13P 0.8598
994 4JT 0.8596
995 JND 0.8596
996 M5K 0.8594
997 GV9 0.8593
998 3A9 0.8590
999 ATQ 0.8588
1000 IQ0 0.8588
1001 GTR 0.8587
1002 PEP 0.8582
1003 PXL 0.8581
1004 KDG 0.8581
1005 1U6 0.8579
1006 GLL 0.8575
1007 DZX 0.8573
1008 BAQ 0.8573
1009 FBB 0.8572
1010 0W8 0.8572
1011 5WX 0.8569
1012 T9G 0.8567
1013 GCB 0.8563
1014 DPJ 0.8562
1015 KJY 0.8562
1016 P84 0.8560
1017 GXY 0.8560
1018 KMH 0.8558
1019 ODO 0.8548
1020 S0H 0.8546
1021 4AX 0.8545
1022 GLN 0.8545
1023 GCU 0.8543
1024 GLO 0.8541
1025 MS9 0.8536
1026 GRO 0.8534
1027 RJY 0.8531
1028 BAE 0.8528
1029 ADA 0.8522
1030 BCU 0.8519
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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