Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
34H LEU PRJ OAR J:1;
Valid;
none;
Ki = 22 fM
606.765 n/a O=C(N...
NA H:626;
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
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 [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 1G30 Ki = 140 nM T87 C29 H31 N7 O3 [H]/N=C(/c....
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 [H]/N=C(/c....
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 [H]/N=C(/c....
16 3HAT - MBN ABN RNG GLY VAL ARG n/a n/a
17 2ZGX Ki = 180 nM 29U C17 H25 N5 O2 [H]/N=C(/c....
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 [H]/N=C(/c....
20 1G32 Ki = 780 nM R11 C25 H25 N7 [H]/N=C(/c....
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)N[C@....
23 2ZDV - 37U C21 H24 F N3 O2 c1ccc(cc1)....
24 2ZFP Ki = 6.8 uM 19U C16 H22 Cl N3 O2 CC[C@H](C(....
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)C[C@H....
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 [H]/N=C(/c....
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 [H]/N=C(N)....
33 1C5O Ki = 320 uM BAM C7 H9 N2 c1ccc(cc1)....
34 2C8Y - C3M C20 H22 N2 O3 S c1ccc(cc1)....
35 1D4P Ka = 2e+06 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 [H]/N=C(/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 [H]/N=C(/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 [H]/N=C(/c....
50 1O5G Ki = 11 uM CR9 C21 H23 F N4 O2 C[C@H]1CCC....
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 = 2.43e+07 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@H](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 CN[C@H](Cc....
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 [H]/N=C(/c....
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)[C@H]....
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 [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 1G30 Ki = 140 nM T87 C29 H31 N7 O3 [H]/N=C(/c....
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 [H]/N=C(/c....
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 [H]/N=C(/c....
16 3HAT - MBN ABN RNG GLY VAL ARG n/a n/a
17 2ZGX Ki = 180 nM 29U C17 H25 N5 O2 [H]/N=C(/c....
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 [H]/N=C(/c....
20 1G32 Ki = 780 nM R11 C25 H25 N7 [H]/N=C(/c....
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)N[C@....
23 2ZDV - 37U C21 H24 F N3 O2 c1ccc(cc1)....
24 2ZFP Ki = 6.8 uM 19U C16 H22 Cl N3 O2 CC[C@H](C(....
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)C[C@H....
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 [H]/N=C(/c....
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 [H]/N=C(N)....
33 1C5O Ki = 320 uM BAM C7 H9 N2 c1ccc(cc1)....
34 2C8Y - C3M C20 H22 N2 O3 S c1ccc(cc1)....
35 1D4P Ka = 2e+06 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 [H]/N=C(/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 [H]/N=C(/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 [H]/N=C(/c....
50 1O5G Ki = 11 uM CR9 C21 H23 F N4 O2 C[C@H]1CCC....
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 = 2.43e+07 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@H](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 CN[C@H](Cc....
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 [H]/N=C(/c....
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)[C@H]....
70 3QWC Ki = 55.4 uM 98P C21 H26 Cl N4 O2 C[n+]1ccc(....
71 1D3D Ka = 1.24e+09 M^-1 BZT C32 H35 Br N2 O2 S c1cc(ccc1c....
72 1T4U - 81A C20 H25 N3 O7 S2 [H]/N=C(N)....
73 2R2M Ki = 47.1 nM I50 C19 H21 Cl F3 N5 O2 [H]/N=C(/N....
74 2V3H - I25 C24 H34 N4 O3 [H]/N=C(/c....
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 [H]/N=C(/c....
79 2CF8 Ki = 0.008 uM ESH C26 H31 Cl N4 O [H]/N=C(c1....
80 4AX9 Ki = 0.00027 uM N5N C26 H34 N6 O6 S [H]/N=C(/N....
81 2CF9 Ki = 0.015 uM 348 C27 H34 N4 O2 [H]/N=C(c1....
82 1VZQ Ki = 36 nM SHY C24 H24 N4 O5 [H]/N=C(c1....
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 [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 1G30 Ki = 140 nM T87 C29 H31 N7 O3 [H]/N=C(/c....
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 [H]/N=C(/c....
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 [H]/N=C(/c....
16 3HAT - MBN ABN RNG GLY VAL ARG n/a n/a
17 2ZGX Ki = 180 nM 29U C17 H25 N5 O2 [H]/N=C(/c....
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 [H]/N=C(/c....
20 1G32 Ki = 780 nM R11 C25 H25 N7 [H]/N=C(/c....
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)N[C@....
23 2ZDV - 37U C21 H24 F N3 O2 c1ccc(cc1)....
24 2ZFP Ki = 6.8 uM 19U C16 H22 Cl N3 O2 CC[C@H](C(....
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)C[C@H....
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 [H]/N=C(/c....
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 [H]/N=C(N)....
33 1C5O Ki = 320 uM BAM C7 H9 N2 c1ccc(cc1)....
34 2C8Y - C3M C20 H22 N2 O3 S c1ccc(cc1)....
35 1D4P Ka = 2e+06 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 [H]/N=C(/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 [H]/N=C(/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 [H]/N=C(/c....
50 1O5G Ki = 11 uM CR9 C21 H23 F N4 O2 C[C@H]1CCC....
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 = 2.43e+07 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@H](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 CN[C@H](Cc....
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 [H]/N=C(/c....
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)[C@H]....
70 3QWC Ki = 55.4 uM 98P C21 H26 Cl N4 O2 C[n+]1ccc(....
71 1D3D Ka = 1.24e+09 M^-1 BZT C32 H35 Br N2 O2 S c1cc(ccc1c....
72 1T4U - 81A C20 H25 N3 O7 S2 [H]/N=C(N)....
73 2R2M Ki = 47.1 nM I50 C19 H21 Cl F3 N5 O2 [H]/N=C(/N....
74 2V3H - I25 C24 H34 N4 O3 [H]/N=C(/c....
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 [H]/N=C(/c....
79 2CF8 Ki = 0.008 uM ESH C26 H31 Cl N4 O [H]/N=C(c1....
80 4AX9 Ki = 0.00027 uM N5N C26 H34 N6 O6 S [H]/N=C(/N....
81 2CF9 Ki = 0.015 uM 348 C27 H34 N4 O2 [H]/N=C(c1....
82 1VZQ Ki = 36 nM SHY C24 H24 N4 O5 [H]/N=C(c1....
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(C1....
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: 34H LEU PRJ OAR; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 34H LEU PRJ OAR 1 1
Similar Binding Sites
Pocket no: 1; Query (leader) PDB : 1A2C; Ligand: 34H; Similar sites found: 124
This union binding pocket (no: 1) in the query (biounit: 1a2c.bio1) has 32 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 1A2C 34H 1.279e-21 1
2 1EB1 ZAL 1.156e-16 0.83557
3 2ANM CDO 1.554e-15 0.81708
4 1D9I 00P 1.961e-16 0.76118
5 3C1K T15 1.724e-16 0.73472
6 4AX9 N5N 5.893e-16 0.71151
7 1TA6 177 3.442e-15 0.69281
8 1ETS MID 1.887e-15 0.68992
9 1BHX R56 2.109e-15 0.68788
10 1SL3 170 8.105e-15 0.68341
11 1C4U IH1 1.554e-15 0.68014
12 1C4V IH2 1.776e-15 0.67911
13 3VXE DPN 5.662e-15 0.67857
14 1TMT DPN 1.443e-14 0.65909
15 1OYT FSN 7.55e-15 0.65454
16 2ANK N12 3.664e-15 0.64928
17 1NZQ 162 2.098e-14 0.63403
18 1O0D 163 3.597e-14 0.62888
19 2V3O I26 1.121e-14 0.62855
20 1XUJ BOZ 1.497e-09 0.61601
21 1W7G MIU 8.682e-14 0.61105
22 2FES 3SP 9.77e-14 0.6092
23 2FEQ 34P 2.559e-13 0.57912
24 2A2X NA9 9.608e-13 0.56758
25 1GJC 130 4.699e-09 0.56509
26 2P3T 993 9.037e-11 0.56145
27 1W13 SM1 5.806e-10 0.54687
28 4O97 NTX 5.435e-10 0.54637
29 1J17 ZEN 1.459e-09 0.53768
30 2B7D C1B 3.688e-08 0.53747
31 1YF4 CYS 5.203e-11 0.53598
32 1UHB GLY 6.905e-11 0.533
33 4BTI 7R9 2.389e-10 0.53217
34 2H9E DTY 8.425e-12 0.52281
35 4ISH 1GE 1.425e-07 0.51509
36 2VH6 GSV 2.869e-10 0.51134
37 1RIW OSC 6.953e-13 0.50954
38 4TY7 39F 2.63e-10 0.50857
39 4D8N 0HM 3.007e-10 0.49787
40 2P8O BVA 1.053e-10 0.48848
41 1O5E 132 5.564e-12 0.48246
42 1ELE 0QN 5.693e-08 0.47511
43 1OSS BEN 3.434e-08 0.46881
44 1NFU RRP 3.312e-11 0.46714
45 4TY6 39D 4.205e-09 0.45556
46 1UTJ ABN 1.154e-08 0.45432
47 1PQ7 ARG 9.671e-11 0.44569
48 3LC3 IYX 5.326e-09 0.44261
49 2EC9 24X 3.2e-08 0.43463
50 1YGC 905 1.101e-07 0.43328
51 3N7O N7O 1.575e-07 0.4311
52 1T32 OHH 5.504e-09 0.42633
53 1FIW PBZ 5.354e-07 0.41625
54 4A6L P43 1.022e-06 0.41605
55 3TJV PRO 3.918e-06 0.4091
56 2ZGJ SER 2.062e-06 0.40482
57 2BDG PBZ 7.069e-10 0.4008
58 1H4W BEN 1.033e-10 0.39791
59 1LVB THR 0.0002152 0.39649
60 2OQ5 BEN 1.575e-10 0.39463
61 2ANY BAM 1.637e-10 0.39447
62 1P11 BOC 1.58e-05 0.38941
63 1IAU ACE 2.308e-07 0.38918
64 1RTF BEN 9.624e-11 0.38401
65 3MMG GLU 0.0003953 0.37053
66 3MMG GLU 0.0003604 0.36901
67 3Q77 2HY 3.217e-06 0.36271
68 1A0J BEN 7.564e-10 0.36039
69 3P8N L4T 0.000554 0.35998
70 2PKA BEN 1.291e-07 0.35884
71 3SUD SUE 0.001503 0.35816
72 4NFE BEN 4.394e-05 0.35471
73 3KEE 30B 0.0004737 0.35408
74 2AIQ BEN 6.639e-08 0.3537
75 4NWK 2R8 0.0008413 0.35347
76 3WOL VAL 0.002737 0.35058
77 4OMC 2UC 0.007162 0.34343
78 1LVM ACE 0.003225 0.34242
79 2QZZ EMF 0.04419 0.33643
80 4NBI D3Y 0.01776 0.33239
81 2XCF BBQ 0.001448 0.32689
82 2HAL ACE 0.008235 0.32481
83 2VBA P4T 0.02537 0.32436
84 2YY8 SAM 0.007849 0.32288
85 2YY8 MTA 0.005817 0.32287
86 4HDO GNP 0.04471 0.31655
87 1NLU IVA 0.01314 0.31637
88 3DZ6 M8E 0.0247 0.31309
89 3Q9O NAD 0.04588 0.3115
90 1P9P SAH 0.04652 0.30939
91 1VD3 U2P 0.02849 0.30755
92 4SGA ACE 5.648e-05 0.30648
93 3NCQ ATP 0.04031 0.30557
94 1OJZ NAD 0.02893 0.3009
95 3AIA SAM 0.03184 0.30004
96 2TPI ILE 0.02662 0.29893
97 1UJ5 5RP 0.04959 0.29815
98 1LO0 BC1 0.03086 0.2974
99 1OT6 HC4 0.03072 0.29632
100 2OUA AES 3.751e-05 0.29479
101 2XYA 7L4 0.001265 0.29432
102 3QCU NKN 0.02866 0.29399
103 1HPG BOC 9.774e-05 0.29182
104 1NY5 ADP 0.04473 0.28837
105 2CJU PHX 0.04193 0.28291
106 4HCZ SER 0.01115 0.2771
107 4HCZ GLY 0.01091 0.27698
108 3RGQ 5P5 0.02489 0.27643
109 3D9T ALA 0.04508 0.27441
110 4EOY ASN 0.04098 0.27346
111 1PZ4 PLM 0.003377 0.27274
112 3QBC B55 0.04518 0.27036
113 1DDV THR 0.03644 0.26551
114 1P7T PYR 0.03019 0.26364
115 2BGC DTT 0.02141 0.26268
116 2BGC DTU 0.04107 0.26097
117 1D8C GLV 0.02863 0.26096
118 4UXU MLK 0.009151 0.26069
119 3CV2 OXL 0.0326 0.25998
120 1JPA ANP 0.0404 0.2543
121 3CYQ AMU 0.02248 0.2532
122 2G30 ALA 0.04721 0.25266
123 1PVC ILE 0.002741 0.24865
124 3HNB 768 0.04518 0.24848
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