Receptor
PDB id Resolution Class Description Source Keywords
1AIX 2.1 Å EC: 3.4.21.5 HUMAN ALPHA-THROMBIN TERNARY COMPLEX WITH EXOSITE INHIBITOR AND ACTIVE SITE INHIBITOR PHCH2OCO-D-DPA-PRO-BOROVAL HOMO SAPIENS SERINE PROTEINASE BLOOD COAGULATION HYDROLASE-HYDROLASE INCOMPLEX BLOOD COAGULATION-HYDROLASE INHIBITOR COMPLEX
Ref.: THE REFINED 1.9-A X-RAY CRYSTAL STRUCTURE OF D-PHE-CHLOROMETHYLKETONE-INHIBITED HUMAN ALPHA-THROMBIN: ANALYSIS, OVERALL STRUCTURE, ELECTROSTATIC PROPERTI DETAILED ACTIVE-SITE GEOMETRY, AND STRUCTURE-FUNCTI RELATIONSHIPS. PROTEIN SCI.
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
T19 H:3;
Valid;
none;
submit data
567.44 C32 H34 B N3 O6 B(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1A2C 2.1 Å EC: 3.4.21.5 STRUCTURE OF THROMBIN INHIBITED BY AERUGINOSIN298-A FROM A B ALGA HOMO SAPIENS HYDROLASE SERINE PROTEASE HYDROLASE-HYDROLASE INHIBITOR CO
Ref.: STRUCTURE OF THROMBIN INHIBITED BY AERUGINOSIN 298-BLUE-GREEN ALGA J.AM.CHEM.SOC. V. 120 597 1998
Members (70)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 29 families.
1 4BAQ Ki = 0.98 nM M4Z C24 H36 N6 O3 CCNC(=O)CN....
2 2C8Z ic50 > 1 mM C2A C7 H8 Cl N c1cc(cc(c1....
3 1C1W - BAH C17 H18 N8 O2 c1cc2c(cc1....
4 1G30 Ki = 140 nM T87 C29 H31 N7 O3 [H]N=C(c1c....
5 4BAH Ki = 2.01 nM MEL C22 H31 N5 O4 c1cc(ccc1C....
6 1MU6 Ki = 4.2 nM CDA C20 H19 F3 N6 O2 CC1=CN=C(C....
7 2C90 ic50 = 330 uM C1M C7 H5 Cl N4 c1cc(ccc1n....
8 1FPC Ki = 0.1 uM 0ZI C25 H39 N6 O3 S NULL
9 3SHC Ki = 1.9 uM B01 C20 H23 Cl N4 O2 c1ccc(cc1)....
10 2ZF0 - 51U C22 H27 N3 O2 Cc1cccc(c1....
11 3SI3 Ki = 69.3 uM B03 C20 H24 N4 O2 c1ccc(cc1)....
12 4BAM Ki = 1.14 nM MM9 C24 H36 N6 O3 CN(C)C(=O)....
13 3DUX Ki = 100 nM 64U C21 H30 Cl N3 O2 c1cc(cc(c1....
14 1K22 Ki = 4 nM MEL C22 H31 N5 O4 c1cc(ccc1C....
15 2ZHQ Ki = 0.75 uM 27U C22 H26 N4 O2 c1ccc(cc1)....
16 3HAT - MBN ABN RNG GLY VAL ARG n/a n/a
17 2ZGX Ki = 180 nM 29U C17 H25 N5 O2 CCC(C(=O)N....
18 2ZC9 Ki = 180 nM 22U C21 H24 Cl N3 O2 c1ccc(cc1)....
19 3UTU Ki = 0.012 nM 1TS C32 H34 Cl N7 O6 S COc1ccc(cc....
20 1G32 Ki = 780 nM R11 C25 H25 N7 [H]N=C(c1c....
21 3DHK Ki = 47 nM 23U C27 H28 Cl N3 O2 c1ccc(cc1)....
22 3F68 Ki = 8.7 uM 91U C23 H32 Cl N3 O3 CC(=O)NC(C....
23 2ZDV - 37U C21 H24 F N3 O2 c1ccc(cc1)....
24 2ZFP Ki = 6.8 uM 19U C16 H22 Cl N3 O2 CCC(C(=O)N....
25 1A4W Ki = 1.2 uM QWE C29 H40 N7 O4 S2 CN(C)c1ccc....
26 2ZGB Ki = 0.54 uM 21U C18 H26 Cl N3 O2 CC(C)CC(C(....
27 3SI4 Ki = 132.2 uM B04 C21 H27 N4 O2 C[n+]1cccc....
28 2ZO3 Ki = 0.1 nM 33U C28 H31 N5 O2 c1ccc(cc1)....
29 2C8X ic50 = 220 nM C5M C27 H33 Cl N2 O4 S Cc1cc(c(c(....
30 1NRS - LEU ASP PRO ARG n/a n/a
31 4N3L Ki = 100 nM 2FN C32 H42 Cl N3 O10 S CC(C)N1CCC....
32 3TU7 ic50 = 0.046 uM 0BM C22 H34 N6 O4 S CS(=O)(=O)....
33 1C5O Ki = 320 uM BAM C7 H9 N2 c1ccc(cc1)....
34 2C8Y - C3M C20 H22 N2 O3 S c1ccc(cc1)....
35 1D4P Ka = 2000000 M^-1 BPP C22 H25 N4 O c1ccc(cc1)....
36 3SHA Ki = 2.6 uM P97 C20 H23 Cl N4 O2 c1ccc(cc1)....
37 1KTS Ki = 4.5 nM C24 C27 H29 N7 O3 CCOC(=O)CC....
38 4NZE Ki = 160 nM 2OJ C40 H50 Cl N3 O14 S CC(C)N1CCC....
39 2ZNK Ki = 0.02 uM 31U C19 H29 N5 O2 CC(C)CC(C(....
40 3QX5 Ki = 63.5 uM 02P C21 H26 Cl N4 O2 C[n+]1ccc(....
41 4BAK Ki = 1.22 nM M67 C25 H38 N6 O3 CCCNC(=O)C....
42 3P17 Ki = 33.4 uM 99P C20 H24 N4 O2 c1ccc(cc1)....
43 1GHY Ki = 0.008 uM 121 C13 H12 N5 O c1cc(c(nc1....
44 1GHV Ki = 45 uM 120 C13 H12 N5 O c1cc2c(cc1....
45 1C1U - BAI C16 H14 N6 c1ccc2c(c1....
46 1MU8 Ki = 1 nM CDB C21 H23 F3 N6 O2 Cc1ccnc(c1....
47 1MUE Ki = 2.3 nM CDD C20 H17 Cl F3 N5 O3 c1ccc(c(c1....
48 2C8W ic50 = 3.5 nM C7M C25 H30 Cl N6 O4 S COc1ccc(cc....
49 2ZI2 Ki = 5.7 uM 24U C17 H24 N4 O2 CCCC(=O)N1....
50 1O5G Ki = 11 uM CR9 C21 H23 F N4 O2 CC1CCCCC1O....
51 1QBV Ki = 4100 nM PPX C21 H27 N5 O2 c1ccc(cc1)....
52 3EGK Ki = 22 uM M18 C20 H27 Cl N2 O5 CC(C)(C)OC....
53 1BCU Kd ~ 0.53 mM PRL C13 H11 N3 c1cc(cc2c1....
54 1D3P Ka = 24300000 M^-1 BT3 C32 H37 N3 O3 S c1cc(ccc1C....
55 1A2C Ki = 22 fM 34H LEU PRJ OAR n/a n/a
56 3QTV Ki = 22.5 uM 06P C21 H27 N4 O2 C[n+]1ccc(....
57 1AIX - T19 C32 H34 B N3 O6 B(C(C(C)C)....
58 3QTO Ki = 74.8 uM 10P C21 H27 N4 O2 C[n+]1cccc....
59 1GHW Ki = 4 uM BMZ C14 H13 N4 O c1ccc(c(c1....
60 1C1V Ki = 0.023 uM BAB C17 H19 N8 c1cc2c(cc1....
61 1TOM Ki = 0.09 nM MIN C22 H34 N4 O2 CNC(Cc1ccc....
62 2ZDA - 32U C22 H28 N5 O2 c1ccc(cc1)....
63 1KTT ic50 = 1.5 uM C02 C22 H21 N5 O2 S Cn1c2ccc(c....
64 1K21 Ki = 4.2 nM IGN C21 H38 N6 O4 C1CCC(CC1)....
65 4BAN Ki = 2.43 nM M6S C23 H34 N6 O3 CNC(=O)CNC....
66 3SV2 Ki = 64 uM P05 C20 H24 N4 O2 c1ccc(cc1)....
67 1O2G Ki = 0.76 uM 696 C21 H17 N3 O c1ccc(cc1)....
68 2C93 ic50 = 12 uM C4M C20 H28 N2 O4 S Cc1cc(c(c(....
69 4LXB ic50 = 7 nM 7R9 C26 H32 Cl F2 N5 O6 S2 CN(C)C1CCN....
70 3QWC Ki = 55.4 uM 98P C21 H26 Cl N4 O2 C[n+]1ccc(....
70% Homology Family (84)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 4BAQ Ki = 0.98 nM M4Z C24 H36 N6 O3 CCNC(=O)CN....
2 2C8Z ic50 > 1 mM C2A C7 H8 Cl N c1cc(cc(c1....
3 1C1W - BAH C17 H18 N8 O2 c1cc2c(cc1....
4 1G30 Ki = 140 nM T87 C29 H31 N7 O3 [H]N=C(c1c....
5 4BAH Ki = 2.01 nM MEL C22 H31 N5 O4 c1cc(ccc1C....
6 1MU6 Ki = 4.2 nM CDA C20 H19 F3 N6 O2 CC1=CN=C(C....
7 2C90 ic50 = 330 uM C1M C7 H5 Cl N4 c1cc(ccc1n....
8 1FPC Ki = 0.1 uM 0ZI C25 H39 N6 O3 S NULL
9 3SHC Ki = 1.9 uM B01 C20 H23 Cl N4 O2 c1ccc(cc1)....
10 2ZF0 - 51U C22 H27 N3 O2 Cc1cccc(c1....
11 3SI3 Ki = 69.3 uM B03 C20 H24 N4 O2 c1ccc(cc1)....
12 4BAM Ki = 1.14 nM MM9 C24 H36 N6 O3 CN(C)C(=O)....
13 3DUX Ki = 100 nM 64U C21 H30 Cl N3 O2 c1cc(cc(c1....
14 1K22 Ki = 4 nM MEL C22 H31 N5 O4 c1cc(ccc1C....
15 2ZHQ Ki = 0.75 uM 27U C22 H26 N4 O2 c1ccc(cc1)....
16 3HAT - MBN ABN RNG GLY VAL ARG n/a n/a
17 2ZGX Ki = 180 nM 29U C17 H25 N5 O2 CCC(C(=O)N....
18 2ZC9 Ki = 180 nM 22U C21 H24 Cl N3 O2 c1ccc(cc1)....
19 3UTU Ki = 0.012 nM 1TS C32 H34 Cl N7 O6 S COc1ccc(cc....
20 1G32 Ki = 780 nM R11 C25 H25 N7 [H]N=C(c1c....
21 3DHK Ki = 47 nM 23U C27 H28 Cl N3 O2 c1ccc(cc1)....
22 3F68 Ki = 8.7 uM 91U C23 H32 Cl N3 O3 CC(=O)NC(C....
23 2ZDV - 37U C21 H24 F N3 O2 c1ccc(cc1)....
24 2ZFP Ki = 6.8 uM 19U C16 H22 Cl N3 O2 CCC(C(=O)N....
25 1A4W Ki = 1.2 uM QWE C29 H40 N7 O4 S2 CN(C)c1ccc....
26 2ZGB Ki = 0.54 uM 21U C18 H26 Cl N3 O2 CC(C)CC(C(....
27 3SI4 Ki = 132.2 uM B04 C21 H27 N4 O2 C[n+]1cccc....
28 2ZO3 Ki = 0.1 nM 33U C28 H31 N5 O2 c1ccc(cc1)....
29 2C8X ic50 = 220 nM C5M C27 H33 Cl N2 O4 S Cc1cc(c(c(....
30 1NRS - LEU ASP PRO ARG n/a n/a
31 4N3L Ki = 100 nM 2FN C32 H42 Cl N3 O10 S CC(C)N1CCC....
32 3TU7 ic50 = 0.046 uM 0BM C22 H34 N6 O4 S CS(=O)(=O)....
33 1C5O Ki = 320 uM BAM C7 H9 N2 c1ccc(cc1)....
34 2C8Y - C3M C20 H22 N2 O3 S c1ccc(cc1)....
35 1D4P Ka = 2000000 M^-1 BPP C22 H25 N4 O c1ccc(cc1)....
36 3SHA Ki = 2.6 uM P97 C20 H23 Cl N4 O2 c1ccc(cc1)....
37 1KTS Ki = 4.5 nM C24 C27 H29 N7 O3 CCOC(=O)CC....
38 4NZE Ki = 160 nM 2OJ C40 H50 Cl N3 O14 S CC(C)N1CCC....
39 2ZNK Ki = 0.02 uM 31U C19 H29 N5 O2 CC(C)CC(C(....
40 3QX5 Ki = 63.5 uM 02P C21 H26 Cl N4 O2 C[n+]1ccc(....
41 4BAK Ki = 1.22 nM M67 C25 H38 N6 O3 CCCNC(=O)C....
42 3P17 Ki = 33.4 uM 99P C20 H24 N4 O2 c1ccc(cc1)....
43 1GHY Ki = 0.008 uM 121 C13 H12 N5 O c1cc(c(nc1....
44 1GHV Ki = 45 uM 120 C13 H12 N5 O c1cc2c(cc1....
45 1C1U - BAI C16 H14 N6 c1ccc2c(c1....
46 1MU8 Ki = 1 nM CDB C21 H23 F3 N6 O2 Cc1ccnc(c1....
47 1MUE Ki = 2.3 nM CDD C20 H17 Cl F3 N5 O3 c1ccc(c(c1....
48 2C8W ic50 = 3.5 nM C7M C25 H30 Cl N6 O4 S COc1ccc(cc....
49 2ZI2 Ki = 5.7 uM 24U C17 H24 N4 O2 CCCC(=O)N1....
50 1O5G Ki = 11 uM CR9 C21 H23 F N4 O2 CC1CCCCC1O....
51 1QBV Ki = 4100 nM PPX C21 H27 N5 O2 c1ccc(cc1)....
52 3EGK Ki = 22 uM M18 C20 H27 Cl N2 O5 CC(C)(C)OC....
53 1BCU Kd ~ 0.53 mM PRL C13 H11 N3 c1cc(cc2c1....
54 1D3P Ka = 24300000 M^-1 BT3 C32 H37 N3 O3 S c1cc(ccc1C....
55 1A2C Ki = 22 fM 34H LEU PRJ OAR n/a n/a
56 3QTV Ki = 22.5 uM 06P C21 H27 N4 O2 C[n+]1ccc(....
57 1AIX - T19 C32 H34 B N3 O6 B(C(C(C)C)....
58 3QTO Ki = 74.8 uM 10P C21 H27 N4 O2 C[n+]1cccc....
59 1GHW Ki = 4 uM BMZ C14 H13 N4 O c1ccc(c(c1....
60 1C1V Ki = 0.023 uM BAB C17 H19 N8 c1cc2c(cc1....
61 1TOM Ki = 0.09 nM MIN C22 H34 N4 O2 CNC(Cc1ccc....
62 2ZDA - 32U C22 H28 N5 O2 c1ccc(cc1)....
63 1KTT ic50 = 1.5 uM C02 C22 H21 N5 O2 S Cn1c2ccc(c....
64 1K21 Ki = 4.2 nM IGN C21 H38 N6 O4 C1CCC(CC1)....
65 4BAN Ki = 2.43 nM M6S C23 H34 N6 O3 CNC(=O)CNC....
66 3SV2 Ki = 64 uM P05 C20 H24 N4 O2 c1ccc(cc1)....
67 1O2G Ki = 0.76 uM 696 C21 H17 N3 O c1ccc(cc1)....
68 2C93 ic50 = 12 uM C4M C20 H28 N2 O4 S Cc1cc(c(c(....
69 4LXB ic50 = 7 nM 7R9 C26 H32 Cl F2 N5 O6 S2 CN(C)C1CCN....
70 3QWC Ki = 55.4 uM 98P C21 H26 Cl N4 O2 C[n+]1ccc(....
71 1D3D Ka = 1240000000 M^-1 BZT C32 H35 Br N2 O2 S c1cc(ccc1c....
72 1T4U - 81A C20 H25 N3 O7 S2 [H]N=C(N)N....
73 2R2M Ki = 47.1 nM I50 C19 H21 Cl F3 N5 O2 [H]N=C(N)N....
74 2V3H - I25 C24 H34 N4 O3 [H]N=C(c1c....
75 3BIU - 10U C20 H29 N5 O2 c1cc(ccc1C....
76 2CN0 Ki = 22 nM F25 C24 H27 F3 N4 O c1cc(ccc1C....
77 1T4V ic50 = 0.021 uM 14A C19 H27 Cl N4 O3 C=CCN(C1CC....
78 3BIV - 11U C21 H31 N5 O2 c1cc(ccc1C....
79 2CF8 Ki = 0.008 uM ESH C26 H31 Cl N4 O [H]N=C(c1c....
80 4AX9 Ki = 0.00027 uM N5N C26 H34 N6 O6 S c1ccc2cc(c....
81 2CF9 Ki = 0.015 uM 348 C27 H34 N4 O2 [H]N=C(c1c....
82 1VZQ Ki = 36 nM SHY C24 H24 N4 O5 [H]N=C(c1c....
83 1W7G Ki ~ 13 uM MIU C20 H32 F3 N7 O3 S c1cc(cc(c1....
84 1OYT Ki = 0.057 uM FSN C23 H24 F N4 O2 c1cc(ccc1C....
50% Homology Family (89)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 4BAQ Ki = 0.98 nM M4Z C24 H36 N6 O3 CCNC(=O)CN....
2 2C8Z ic50 > 1 mM C2A C7 H8 Cl N c1cc(cc(c1....
3 1C1W - BAH C17 H18 N8 O2 c1cc2c(cc1....
4 1G30 Ki = 140 nM T87 C29 H31 N7 O3 [H]N=C(c1c....
5 4BAH Ki = 2.01 nM MEL C22 H31 N5 O4 c1cc(ccc1C....
6 1MU6 Ki = 4.2 nM CDA C20 H19 F3 N6 O2 CC1=CN=C(C....
7 2C90 ic50 = 330 uM C1M C7 H5 Cl N4 c1cc(ccc1n....
8 1FPC Ki = 0.1 uM 0ZI C25 H39 N6 O3 S NULL
9 3SHC Ki = 1.9 uM B01 C20 H23 Cl N4 O2 c1ccc(cc1)....
10 2ZF0 - 51U C22 H27 N3 O2 Cc1cccc(c1....
11 3SI3 Ki = 69.3 uM B03 C20 H24 N4 O2 c1ccc(cc1)....
12 4BAM Ki = 1.14 nM MM9 C24 H36 N6 O3 CN(C)C(=O)....
13 3DUX Ki = 100 nM 64U C21 H30 Cl N3 O2 c1cc(cc(c1....
14 1K22 Ki = 4 nM MEL C22 H31 N5 O4 c1cc(ccc1C....
15 2ZHQ Ki = 0.75 uM 27U C22 H26 N4 O2 c1ccc(cc1)....
16 3HAT - MBN ABN RNG GLY VAL ARG n/a n/a
17 2ZGX Ki = 180 nM 29U C17 H25 N5 O2 CCC(C(=O)N....
18 2ZC9 Ki = 180 nM 22U C21 H24 Cl N3 O2 c1ccc(cc1)....
19 3UTU Ki = 0.012 nM 1TS C32 H34 Cl N7 O6 S COc1ccc(cc....
20 1G32 Ki = 780 nM R11 C25 H25 N7 [H]N=C(c1c....
21 3DHK Ki = 47 nM 23U C27 H28 Cl N3 O2 c1ccc(cc1)....
22 3F68 Ki = 8.7 uM 91U C23 H32 Cl N3 O3 CC(=O)NC(C....
23 2ZDV - 37U C21 H24 F N3 O2 c1ccc(cc1)....
24 2ZFP Ki = 6.8 uM 19U C16 H22 Cl N3 O2 CCC(C(=O)N....
25 1A4W Ki = 1.2 uM QWE C29 H40 N7 O4 S2 CN(C)c1ccc....
26 2ZGB Ki = 0.54 uM 21U C18 H26 Cl N3 O2 CC(C)CC(C(....
27 3SI4 Ki = 132.2 uM B04 C21 H27 N4 O2 C[n+]1cccc....
28 2ZO3 Ki = 0.1 nM 33U C28 H31 N5 O2 c1ccc(cc1)....
29 2C8X ic50 = 220 nM C5M C27 H33 Cl N2 O4 S Cc1cc(c(c(....
30 1NRS - LEU ASP PRO ARG n/a n/a
31 4N3L Ki = 100 nM 2FN C32 H42 Cl N3 O10 S CC(C)N1CCC....
32 3TU7 ic50 = 0.046 uM 0BM C22 H34 N6 O4 S CS(=O)(=O)....
33 1C5O Ki = 320 uM BAM C7 H9 N2 c1ccc(cc1)....
34 2C8Y - C3M C20 H22 N2 O3 S c1ccc(cc1)....
35 1D4P Ka = 2000000 M^-1 BPP C22 H25 N4 O c1ccc(cc1)....
36 3SHA Ki = 2.6 uM P97 C20 H23 Cl N4 O2 c1ccc(cc1)....
37 1KTS Ki = 4.5 nM C24 C27 H29 N7 O3 CCOC(=O)CC....
38 4NZE Ki = 160 nM 2OJ C40 H50 Cl N3 O14 S CC(C)N1CCC....
39 2ZNK Ki = 0.02 uM 31U C19 H29 N5 O2 CC(C)CC(C(....
40 3QX5 Ki = 63.5 uM 02P C21 H26 Cl N4 O2 C[n+]1ccc(....
41 4BAK Ki = 1.22 nM M67 C25 H38 N6 O3 CCCNC(=O)C....
42 3P17 Ki = 33.4 uM 99P C20 H24 N4 O2 c1ccc(cc1)....
43 1GHY Ki = 0.008 uM 121 C13 H12 N5 O c1cc(c(nc1....
44 1GHV Ki = 45 uM 120 C13 H12 N5 O c1cc2c(cc1....
45 1C1U - BAI C16 H14 N6 c1ccc2c(c1....
46 1MU8 Ki = 1 nM CDB C21 H23 F3 N6 O2 Cc1ccnc(c1....
47 1MUE Ki = 2.3 nM CDD C20 H17 Cl F3 N5 O3 c1ccc(c(c1....
48 2C8W ic50 = 3.5 nM C7M C25 H30 Cl N6 O4 S COc1ccc(cc....
49 2ZI2 Ki = 5.7 uM 24U C17 H24 N4 O2 CCCC(=O)N1....
50 1O5G Ki = 11 uM CR9 C21 H23 F N4 O2 CC1CCCCC1O....
51 1QBV Ki = 4100 nM PPX C21 H27 N5 O2 c1ccc(cc1)....
52 3EGK Ki = 22 uM M18 C20 H27 Cl N2 O5 CC(C)(C)OC....
53 1BCU Kd ~ 0.53 mM PRL C13 H11 N3 c1cc(cc2c1....
54 1D3P Ka = 24300000 M^-1 BT3 C32 H37 N3 O3 S c1cc(ccc1C....
55 1A2C Ki = 22 fM 34H LEU PRJ OAR n/a n/a
56 3QTV Ki = 22.5 uM 06P C21 H27 N4 O2 C[n+]1ccc(....
57 1AIX - T19 C32 H34 B N3 O6 B(C(C(C)C)....
58 3QTO Ki = 74.8 uM 10P C21 H27 N4 O2 C[n+]1cccc....
59 1GHW Ki = 4 uM BMZ C14 H13 N4 O c1ccc(c(c1....
60 1C1V Ki = 0.023 uM BAB C17 H19 N8 c1cc2c(cc1....
61 1TOM Ki = 0.09 nM MIN C22 H34 N4 O2 CNC(Cc1ccc....
62 2ZDA - 32U C22 H28 N5 O2 c1ccc(cc1)....
63 1KTT ic50 = 1.5 uM C02 C22 H21 N5 O2 S Cn1c2ccc(c....
64 1K21 Ki = 4.2 nM IGN C21 H38 N6 O4 C1CCC(CC1)....
65 4BAN Ki = 2.43 nM M6S C23 H34 N6 O3 CNC(=O)CNC....
66 3SV2 Ki = 64 uM P05 C20 H24 N4 O2 c1ccc(cc1)....
67 1O2G Ki = 0.76 uM 696 C21 H17 N3 O c1ccc(cc1)....
68 2C93 ic50 = 12 uM C4M C20 H28 N2 O4 S Cc1cc(c(c(....
69 4LXB ic50 = 7 nM 7R9 C26 H32 Cl F2 N5 O6 S2 CN(C)C1CCN....
70 3QWC Ki = 55.4 uM 98P C21 H26 Cl N4 O2 C[n+]1ccc(....
71 1D3D Ka = 1240000000 M^-1 BZT C32 H35 Br N2 O2 S c1cc(ccc1c....
72 1T4U - 81A C20 H25 N3 O7 S2 [H]N=C(N)N....
73 2R2M Ki = 47.1 nM I50 C19 H21 Cl F3 N5 O2 [H]N=C(N)N....
74 2V3H - I25 C24 H34 N4 O3 [H]N=C(c1c....
75 3BIU - 10U C20 H29 N5 O2 c1cc(ccc1C....
76 2CN0 Ki = 22 nM F25 C24 H27 F3 N4 O c1cc(ccc1C....
77 1T4V ic50 = 0.021 uM 14A C19 H27 Cl N4 O3 C=CCN(C1CC....
78 3BIV - 11U C21 H31 N5 O2 c1cc(ccc1C....
79 2CF8 Ki = 0.008 uM ESH C26 H31 Cl N4 O [H]N=C(c1c....
80 4AX9 Ki = 0.00027 uM N5N C26 H34 N6 O6 S c1ccc2cc(c....
81 2CF9 Ki = 0.015 uM 348 C27 H34 N4 O2 [H]N=C(c1c....
82 1VZQ Ki = 36 nM SHY C24 H24 N4 O5 [H]N=C(c1c....
83 2HGT - DPN PRO ARG n/a n/a
84 3VXE - DPN PRO ARG n/a n/a
85 1W7G Ki ~ 13 uM MIU C20 H32 F3 N7 O3 S c1cc(cc(c1....
86 1C4V Ki = 0.016 nM IH2 C30 H36 N6 O3 [H]N=C(C1C....
87 1C4U Ki = 0.043 nM IH1 C23 H29 Br N6 O5 S c1cc(ccc1S....
88 1OYT Ki = 0.057 uM FSN C23 H24 F N4 O2 c1cc(ccc1C....
89 1TMT - DPN PRO ARG n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: T19; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 T19 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1A2C; Ligand: 34H LEU PRJ OAR; Similar sites found: 100
This union binding pocket(no: 1) in the query (biounit: 1a2c.bio1) has 35 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 1RTF BEN 0.00000000001425 0.93152
2 1OSS BEN 0.000000000009764 0.92487
3 1A0J BEN 0.00000000002104 0.92179
4 1A0J BEN 0.00000000002104 0.92179
5 1H4W BEN 0.000000000024 0.9185
6 2ANY BAM 0.00000000005128 0.90071
7 2OQ5 BEN 0.00000000005299 0.89996
8 1PQ7 ARG 0.000000000002292 0.88106
9 1O5E 132 0.000000000007245 0.8704
10 1NFU RRP 0.00000000001437 0.86952
11 2BDG PBZ 0.0000000001137 0.86762
12 2BDG PBZ 0.0000000003804 0.86191
13 1J17 ZEN 0.0000000000102 0.85007
14 2H9E DTY ILE ARG LEU LPD 0.00000000000527 0.80605
15 4TY6 39D 0.00000000003043 0.79332
16 4TY7 39F 0.00000000001784 0.79322
17 2P3T 993 0.00000000003602 0.79002
18 4BTI 7R9 0.00000000004273 0.78669
19 3LC3 IYX 0.000000001562 0.7799
20 4D8N 0HM 0.00000000008029 0.77438
21 2VH6 GSV 0.0000000000335 0.77129
22 4O97 NTX 0.000000000007575 0.77048
23 2P8O BVA 0.0000000003102 0.76828
24 2P8O BVA 0.0000000003102 0.76828
25 4BTI 7R9 0.00000000001841 0.7636
26 1GJC 130 0.000000000002574 0.76302
27 3LC3 IYX 0.000000008054 0.75547
28 2PKA BEN 0.00000002402 0.75191
29 2PKA BEN 0.00000002402 0.75191
30 1YF4 CYS TYR PHE GLN ASN CYS PRO ARG GLY NH2 0.000000000007045 0.74599
31 2PKA BEN 0.00000005429 0.73151
32 1T32 OHH 0.000000003293 0.73017
33 2AIQ BEN 0.00000004772 0.72678
34 4NFE BEN 0.00000009968 0.71734
35 1YGC 905 0.000000002195 0.70979
36 1YGC 905 0.000000002195 0.70979
37 1UTJ ABN 0.00000000158 0.70735
38 4ISH 1GE 0.00000000003056 0.69901
39 2EC9 24X 0.0000000006603 0.69873
40 1W13 SM1 0.0000000005006 0.68827
41 1IAU ACE ILE GLU PRO ASJ 0.00000003195 0.68301
42 2B7D C1B 0.0000000002502 0.66513
43 2OUA AES 0.000002691 0.64944
44 3N7O N7O 0.000000008128 0.64624
45 3Q77 2HY 0.0000005777 0.63102
46 2OUA AES 0.00000509 0.62862
47 4A6L P43 0.0000000383 0.62515
48 1ELE 0QN 0.0000003596 0.5906
49 4SGA ACE PRO ALA PRO PHE 0.000006057 0.58118
50 1XUJ BOZ 0.00000000001928 0.57187
51 1HPG BOC ALA ALA PRO GLU 0.00001659 0.56674
52 1FIW PBZ 0.00000000003443 0.5086
53 2XYA 7L4 0.0008922 0.4895
54 3KEE 30B 0.0002771 0.48046
55 3KEE 30B 0.0003712 0.47052
56 2XCF BBQ 0.000734 0.46998
57 3SUD SUE 0.0005007 0.46478
58 4NWK 2R8 0.0006792 0.4551
59 3NOJ PYR 0.007366 0.45194
60 3NOJ PYR 0.007366 0.45194
61 3SUD SUE 0.0009725 0.44835
62 2CJU PHX 0.006598 0.44563
63 3WOL VAL TYR 0.0006427 0.44545
64 3WOL VAL TYR 0.0006568 0.44506
65 3SUD SUE 0.0007284 0.44322
66 2W5P CL8 0.01334 0.4362
67 1RDL MMA 0.01441 0.43604
68 3SUD SUE 0.0009616 0.4351
69 1GZF NIR 0.01404 0.43297
70 1LDN FBP 0.01542 0.43019
71 1Z42 FMN 0.009376 0.4292
72 1Z42 FMN 0.009376 0.4292
73 1Z44 FMN 0.008491 0.42741
74 1Z44 FMN 0.008491 0.42741
75 1NXJ GLV 0.01129 0.42669
76 4B9E FAH 0.02283 0.4212
77 2YY8 MTA 0.01368 0.42096
78 2YY8 SAM 0.00669 0.41823
79 1NXJ GLV 0.01686 0.41794
80 1NXJ GLV 0.01651 0.41637
81 1NLU IVA PHI TYB 0.01047 0.41587
82 1RZU ADP 0.02122 0.41507
83 2G7C GLA GAL NAG 0.02602 0.41433
84 1AX2 NDG GAL 0.03184 0.41366
85 4K7O EKZ 0.04625 0.41362
86 1Z48 FMN 0.01599 0.41046
87 3G6N MET ALA SER 0.03198 0.40957
88 2D0T PIM 0.03612 0.40893
89 3QBC B55 0.02522 0.40818
90 2J0W ASP 0.03668 0.40817
91 2Z49 AMG 0.04279 0.40729
92 2CXG GLC GLC 0.04144 0.40693
93 3ESS 18N 0.04343 0.40558
94 2D0T PIM 0.03978 0.40544
95 4DCT GDP 0.02917 0.40436
96 3AIA SAM 0.02331 0.40257
97 1ZHS NAG NAG BMA MAN MAN 0.0442 0.40207
98 3U1I BEZ NLE LYS ARG OAR 0.02483 0.40124
99 3QBC B55 0.03439 0.40115
100 3GJ4 GDP 0.03472 0.40053
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