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: 4
This union binding pocket(no: 1) in the query (biounit: 1sl3.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 1FIW PBZ 44.2509
2 1OSS BEN 47.0852
3 1SQA UI1 48.5714
4 1PQ7 ARG 49.5536
APoc FAQ
Feedback