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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
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
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 16 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 with APoc: 61
This union binding pocket(no: 1) in the query (biounit: 1sl3.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 2VT3 ATP 1.39535
2 4WOE 3S5 2.09059
3 3P8N L4T 2.15054
4 1YXM ADE 2.43902
5 3ITJ FAD 2.43902
6 1C3X 8IG 2.63158
7 2XCF BBQ 3.0303
8 4YLU R30 3.13589
9 6DEF GCP 3.13589
10 5FPE 3TR 3.48432
11 5JXF ARG ASP 3.83275
12 2XYA 7L4 3.84615
13 4IF4 BEF 3.84615
14 3ESS 18N 3.91304
15 2W5P CL8 4.02685
16 3WH2 FLC 4.08163
17 3KEE 30B 4.21053
18 2UXR ICT 4.52962
19 6CA4 MLI 4.8
20 3GVL SLB SIA 4.87805
21 1ZGS XMM 4.87805
22 3NOJ PYR 5.46218
23 1PVC ILE SER GLU VAL 5.46218
24 2YY8 MTA 5.47264
25 6AM8 TRP 5.57491
26 1GZF NIR 5.6872
27 1L5Y BEF 5.80645
28 1RJW ETF 5.92335
29 3UW5 MAA CHG PRO 0DQ 6.03448
30 3MMG GLU THR VAL ARG PHE GLN SER ASP 6.27178
31 3ALN ANP 6.27178
32 5JWI ARG GLU 6.62021
33 4YEF 4CQ 6.74157
34 5AHO TLA 6.96864
35 2CJU PHX 7.07965
36 4YOI 4F4 7.66551
37 2Z48 NGA 8.01394
38 2Z48 A2G 8.01394
39 2Z49 AMG 8.01394
40 1HPG BOC ALA ALA PRO GLU 8.02139
41 5NGZ 2BG 8.12183
42 2VDF OCT 8.69565
43 4SGA ACE PRO ALA PRO PHE 8.83978
44 6BQK Z1E 9.13242
45 2OUA AES 9.57447
46 3SUD SUE 9.85222
47 3ZZL TRP 12.8571
48 2VL1 GLY GLY 14.9826
49 1RDL MMA 34.5133
50 1FIW PBZ 44.2509
51 5A8Y VBM 45.8716
52 1GJC 130 46.2451
53 1OSS BEN 47.0852
54 1RTF BEN 48.0159
55 6B74 BEN 48.1481
56 1SQA UI1 48.5714
57 3N7O N7O 48.6726
58 2AIQ BEN 48.9177
59 1IAU ACE ILE GLU PRO ASJ 49.3392
60 1PQ7 ARG 49.5536
61 4NFE BEN 49.789
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