Receptor
PDB id Resolution Class Description Source Keywords
1SL3 1.81 Å EC: 3.4.21.5 CRYSTAL STRUCTUE OF THROMBIN IN COMPLEX WITH A POTENT P1 HET ARYL BASED INHIBITOR HOMO SAPIENS THROMBIN INHIBITOR COMPLEX BLOOD CLOTTING HYDROLASE-INHIBICOMPLEX BLOOD CLOTTINGHYDROLASE-INHIBITOR COMPLEX
Ref.: DISCOVERY AND EVALUATION OF POTENT P1 ARYL HETEROCY THROMBIN INHIBITORS J.MED.CHEM. V. 47 2995 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
170 A:1001;
Valid;
none;
Ki = 1.4 pM
552.321 C21 H17 Cl2 F2 N9 O3 c1cc[...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1SL3 1.81 Å EC: 3.4.21.5 CRYSTAL STRUCTUE OF THROMBIN IN COMPLEX WITH A POTENT P1 HET ARYL BASED INHIBITOR HOMO SAPIENS THROMBIN INHIBITOR COMPLEX BLOOD CLOTTING HYDROLASE-INHIBICOMPLEX BLOOD CLOTTINGHYDROLASE-INHIBITOR COMPLEX
Ref.: DISCOVERY AND EVALUATION OF POTENT P1 ARYL HETEROCY THROMBIN INHIBITORS J.MED.CHEM. V. 47 2995 2004
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 26 families.
1 1NM6 Ki ~ 0.09 nM L86 C27 H33 Cl N6 O2 c1ccc(cc1)....
2 1NT1 Ki ~ 1.3 nM T76 C25 H33 Cl N4 O5 c1cc2c(cc1....
3 1TA6 Ki = 0.74 nM 177 C24 H35 Cl N4 O4 CCNC(=O)CO....
4 1Z71 Ki = 0.66 nM L17 C22 H20 Cl2 F2 N4 O3 C[C@H](c1c....
5 1ZRB Ki = 0.77 nM 062 C26 H25 Cl N4 O4 c1ccc2c(c1....
6 3C1K Ki = 0.36 nM T15 C26 H34 N6 O5 S Cc1c(n(cn1....
7 1TA2 Ki = 3 nM 176 C27 H27 Cl2 N3 O2 c1ccc(cc1)....
8 1SL3 Ki = 1.4 pM 170 C21 H17 Cl2 F2 N9 O3 c1cc[n+](c....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 1NM6 Ki ~ 0.09 nM L86 C27 H33 Cl N6 O2 c1ccc(cc1)....
2 1NT1 Ki ~ 1.3 nM T76 C25 H33 Cl N4 O5 c1cc2c(cc1....
3 1TA6 Ki = 0.74 nM 177 C24 H35 Cl N4 O4 CCNC(=O)CO....
4 1Z71 Ki = 0.66 nM L17 C22 H20 Cl2 F2 N4 O3 C[C@H](c1c....
5 1ZRB Ki = 0.77 nM 062 C26 H25 Cl N4 O4 c1ccc2c(c1....
6 3C1K Ki = 0.36 nM T15 C26 H34 N6 O5 S Cc1c(n(cn1....
7 1TA2 Ki = 3 nM 176 C27 H27 Cl2 N3 O2 c1ccc(cc1)....
8 1SL3 Ki = 1.4 pM 170 C21 H17 Cl2 F2 N9 O3 c1cc[n+](c....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 1NM6 Ki ~ 0.09 nM L86 C27 H33 Cl N6 O2 c1ccc(cc1)....
2 1NT1 Ki ~ 1.3 nM T76 C25 H33 Cl N4 O5 c1cc2c(cc1....
3 1TA6 Ki = 0.74 nM 177 C24 H35 Cl N4 O4 CCNC(=O)CO....
4 1Z71 Ki = 0.66 nM L17 C22 H20 Cl2 F2 N4 O3 C[C@H](c1c....
5 1ZRB Ki = 0.77 nM 062 C26 H25 Cl N4 O4 c1ccc2c(c1....
6 3C1K Ki = 0.36 nM T15 C26 H34 N6 O5 S Cc1c(n(cn1....
7 1TA2 Ki = 3 nM 176 C27 H27 Cl2 N3 O2 c1ccc(cc1)....
8 1SL3 Ki = 1.4 pM 170 C21 H17 Cl2 F2 N9 O3 c1cc[n+](c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 170; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 170 1 1
2 CDD 0.651376 0.910256
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1SL3; Ligand: 170; Similar sites found: 43
This union binding pocket(no: 1) in the query (biounit: 1sl3.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3P8N L4T 0.001761 0.43575 2.15054
2 1YXM ADE 0.02246 0.40542 2.43902
3 2XCF BBQ 0.002868 0.42628 3.0303
4 4YLU R30 0.003377 0.42312 3.13589
5 5FPE 3TR 0.006468 0.44524 3.48432
6 5JXF ARG ASP 0.008087 0.41346 3.83275
7 2XYA 7L4 0.0002046 0.5141 3.84615
8 3ESS 18N 0.01769 0.41469 3.91304
9 2W5P CL8 0.00894 0.43084 4.02685
10 3WH2 FLC 0.03602 0.40929 4.08163
11 3KEE 30B 0.004384 0.41094 4.21053
12 1PVC ILE SER GLU VAL 0.04172 0.40331 5.46218
13 2YY8 MTA 0.008254 0.417 5.47264
14 1GZF NIR 0.01243 0.42125 5.6872
15 1L5Y BEF 0.04025 0.40221 5.80645
16 3UW5 MAA CHG PRO 0DQ 0.02924 0.4034 6.03448
17 3MMG GLU THR VAL ARG PHE GLN SER ASP 0.0002846 0.42872 6.27178
18 3ALN ANP 0.009844 0.41744 6.27178
19 5JWI ARG GLU 0.008169 0.40595 6.62021
20 4YEF 4CQ 0.02792 0.40165 6.74157
21 5AHO TLA 0.01795 0.40393 6.96864
22 2CJU PHX 0.003678 0.44916 7.07965
23 4YOI 4F4 0.004373 0.41446 7.66551
24 2Z48 NGA 0.01217 0.41195 8.01394
25 2Z48 A2G 0.02415 0.40342 8.01394
26 1HPG BOC ALA ALA PRO GLU 0.00007795 0.51382 8.02139
27 5NGZ 2BG 0.0184 0.40627 8.12183
28 2VDF OCT 0.01211 0.42059 8.69565
29 4SGA ACE PRO ALA PRO PHE 0.000007321 0.55555 8.83978
30 2OUA AES 0.000006822 0.59173 9.57447
31 3SUD SUE 0.005061 0.405 9.85222
32 1RDL MMA 0.01079 0.43164 34.5133
33 1FIW PBZ 0.000000000187 0.5998 44.2509
34 5A8Y VBM 0.000001701 0.56346 45.8716
35 1GJC 130 0.0000000001622 0.62617 46.2451
36 1OSS BEN 0.000000000001265 0.93623 47.0852
37 1RTF BEN 0.00000000001108 0.90271 48.0159
38 1SQA UI1 0.000000001203 0.55797 48.5714
39 3N7O N7O 0.0000004875 0.53726 48.6726
40 2AIQ BEN 0.0000001575 0.6737 48.9177
41 1IAU ACE ILE GLU PRO ASJ 0.0000001057 0.63258 49.3392
42 1PQ7 ARG 0.00000000001668 0.80602 49.5536
43 4NFE BEN 0.00000006725 0.70041 49.789
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