Receptor
PDB id Resolution Class Description Source Keywords
1ta2 2.3 Å EC: 3.4.21.5 CRYSTAL STRUCTURE OF THROMBIN IN COMPLEX WITH COMPOUND 1 HOMO SAPIENS THROMBIN INHIBITOR COMPLEX BLOOD CLOTTING HYDROLASE HYDROHYDROLASE INHIBITOR COMPLEX
Ref.: DESIGN AND SYNTHESIS OF A SERIES OF POTENT AND ORAL BIOAVAILABLE NONCOVALENT THROMBIN INHIBITORS THAT U NONBASIC GROUPS IN THE P1 POSITION J.MED.CHEM. V. 41 3210 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
176 A:401;
Valid;
none;
Ki = 3 nM
496.428 C27 H27 Cl2 N3 O2 c1ccc...
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 27 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 19 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 (2D)
Ligand no: 1; Ligand: 176; Similar ligands found: 24
No: Ligand ECFP6 Tc MDL keys Tc
1 176 1 1
2 23U 0.698795 0.980392
3 N6L 0.678571 0.980769
4 44U 0.62963 0.818182
5 LXW 0.623529 0.833333
6 33U 0.602273 0.803571
7 22U 0.478723 0.961538
8 19U 0.477778 0.888889
9 P97 0.453608 0.910714
10 B01 0.453608 0.909091
11 177 0.448598 0.757576
12 02P 0.444444 0.864407
13 98P 0.44 0.85
14 51U 0.4375 0.833333
15 B03 0.43299 0.818182
16 37U 0.43299 0.924528
17 21U 0.427083 0.857143
18 64U 0.42 0.924528
19 GOZ 0.412371 0.754098
20 45S 0.411765 0.925926
21 B04 0.408163 0.779661
22 M6Q 0.405941 0.779661
23 06P 0.402062 0.775862
24 P05 0.402062 0.818182
Similar Ligands (3D)
Ligand no: 1; Ligand: 176; Similar ligands found: 0
No: Ligand Similarity coefficient
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
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