Receptor
PDB id Resolution Class Description Source Keywords
2ZHQ 1.96 Å EC: 3.4.21.5 THROMBIN INHIBITION HOMO SAPIENS BLOOD CLOTTING HYDROLASE INHIBITOR ACUTE PHASE BLOOD COAGCLEAVAGE ON PAIR OF BASIC RESIDUES DISEASE MUTATION GAMMACARBOXYGLUTAMIC ACID GLYCOPROTEIN KRINGLE PROTEASE SECRSERINE PROTEASE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: NON-ADDITIVITY OF FUNCTIONAL GROUP CONTRIBUTIONS IN PROTEIN-LIGAND BINDING: A COMPREHENSIVE STUDY BY CRYSTALLOGRAPHY AND ISOTHERMAL TITRATION CALORIMETR J.MOL.BIOL. V. 397 1042 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
27U H:501;
Valid;
none;
Ki = 0.75 uM
378.467 C22 H26 N4 O2 [H]/N...
NA H:601;
H:602;
Part of Protein;
Part of Protein;
none;
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: 27U; Similar ligands found: 27
No: Ligand ECFP6 Tc MDL keys Tc
1 27U 1 1
2 24U 0.69863 0.907407
3 50U 0.65 0.961538
4 49U 0.64557 0.942308
5 11U 0.609756 0.925926
6 12U 0.609756 0.890909
7 10U 0.604938 0.907407
8 13U 0.60241 0.890909
9 46U 0.60241 0.847458
10 45U 0.597561 0.830508
11 33U 0.588235 0.980392
12 29U 0.575 0.888889
13 31U 0.547619 0.857143
14 S49 0.542553 0.728571
15 32U 0.494382 0.943396
16 MVF 0.456522 0.824561
17 P05 0.444444 0.818182
18 MEL 0.442105 0.783333
19 M4Z 0.438776 0.783333
20 M6S 0.43299 0.783333
21 06P 0.428571 0.775862
22 MM9 0.428571 0.758065
23 LXW 0.419355 0.833333
24 M67 0.415842 0.783333
25 J5K 0.414894 0.79661
26 99P 0.404255 0.803571
27 22U 0.4 0.789474
Similar Ligands (3D)
Ligand no: 1; Ligand: 27U; Similar ligands found: 12
No: Ligand Similarity coefficient
1 J3I 0.9563
2 PPX 0.9024
3 B04 0.8958
4 10P 0.8930
5 B03 0.8900
6 51U 0.8875
7 02P 0.8856
8 37U 0.8854
9 B01 0.8818
10 N6L 0.8810
11 0BM 0.8652
12 MIN 0.8562
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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