Receptor
PDB id Resolution Class Description Source Keywords
1XM1 2.3 Å EC: 3.4.21.5 NONBASIC THROMBIN INHIBITOR COMPLEX HOMO SAPIENS INHIBITOR NONBASIC HYDROLASE HYDROLASE-HYDROLASE INHIBITO
Ref.: NONBASIC THROMBIN INHIBITOR COMPLEX TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU H:55;
Valid;
none;
submit data
1129.21 n/a S(=O)...
GAH A:1001;
Valid;
none;
submit data
767.961 C38 H61 N11 O6 [H]/N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1D9I 2.3 Å EC: 3.4.21.5 STRUCTURE OF THROMBIN COMPLEXED WITH SELECTIVE NON-ELECTOPHI INHIBITORS HAVING CYCLOHEXYL MOIETIES AT P1 HOMO SAPIENS GLOBULAR HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: STRUCTURE OF THROMBIN COMPLEXED WITH SELECTIVE NON-ELECTROPHILIC INHIBITORS HAVING CYCLOHEXYL MOIE P1. ACTA CRYSTALLOGR.,SECT.D V. 56 294 2000
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 27 families.
1 1D9I Ki = 0.78 nM 00P C22 H29 N5 O5 S c1ccc(cc1)....
2 1JWT Ki = 14 nM BLI C22 H32 N6 O5 S c1ccc(cc1)....
3 1XM1 - GAH C38 H61 N11 O6 [H]/N=C(N)....
4 1HAG - ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
5 1ZGV ic50 ~ 1 uM 501 C17 H21 Cl N6 CCCCNc1cc(....
6 2BDY ic50 = 0.017 uM UNB C27 H26 N4 O4 S [H]/N=C(c1....
7 1G37 - PHE GLU ALA ILE PRO ALA GLU TYR LEU n/a n/a
8 1ZGI Ki = 4.6 uM 382 C22 H23 F2 N7 O c1ccc(c(c1....
9 1D6W Ki = 1100 nM 00R C24 H29 N7 O5 S c1ccc(cc1)....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 1D9I Ki = 0.78 nM 00P C22 H29 N5 O5 S c1ccc(cc1)....
2 1JWT Ki = 14 nM BLI C22 H32 N6 O5 S c1ccc(cc1)....
3 1XM1 - GAH C38 H61 N11 O6 [H]/N=C(N)....
4 1HAG - ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
5 1ZGV ic50 ~ 1 uM 501 C17 H21 Cl N6 CCCCNc1cc(....
6 2BDY ic50 = 0.017 uM UNB C27 H26 N4 O4 S [H]/N=C(c1....
7 1G37 - PHE GLU ALA ILE PRO ALA GLU TYR LEU n/a n/a
8 1ZGI Ki = 4.6 uM 382 C22 H23 F2 N7 O c1ccc(c(c1....
9 1D6W Ki = 1100 nM 00R C24 H29 N7 O5 S c1ccc(cc1)....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 1D9I Ki = 0.78 nM 00P C22 H29 N5 O5 S c1ccc(cc1)....
2 1JWT Ki = 14 nM BLI C22 H32 N6 O5 S c1ccc(cc1)....
3 1XM1 - GAH C38 H61 N11 O6 [H]/N=C(N)....
4 1HAG - ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
5 1ZGV ic50 ~ 1 uM 501 C17 H21 Cl N6 CCCCNc1cc(....
6 2BDY ic50 = 0.017 uM UNB C27 H26 N4 O4 S [H]/N=C(c1....
7 1G37 - PHE GLU ALA ILE PRO ALA GLU TYR LEU n/a n/a
8 1ZGI Ki = 4.6 uM 382 C22 H23 F2 N7 O c1ccc(c(c1....
9 1D6W Ki = 1100 nM 00R C24 H29 N7 O5 S c1ccc(cc1)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU; Similar ligands found: 39
No: Ligand ECFP6 Tc MDL keys Tc
1 ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU 1 1
2 ASP PHE GLU GLU ILE PRO GLY GLU TYS LEU 0.727273 0.987342
3 ASP PHE GLU GLU ILE PRO GLY GLU TYR LEU 0.716129 0.775
4 ASP PHE GLU GLU ILE PRO GLU GLU TYS 0.688742 0.962025
5 ASP PHE GLU GLU ILE PRO GLY GLU PTR 0.658385 0.85
6 ASP PHE GLU LYS GLU GLY TYR SER LEU 0.527607 0.626506
7 PHE ALA PRO GLY PHE PHE PRO TYR LEU 0.51497 0.740741
8 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 0.5 0.7625
9 SER ILE TYR PHE TPO PRO GLU LEU TYR ASP 0.486486 0.831325
10 ARG PRO GLY ASN PHE LEU GLN SER ARG LEU 0.473118 0.629214
11 LEU TYR ALA SER PRO GLN LEU GLU GLY PHE 0.464481 0.753086
12 GLN LEU SER PRO PHE PRO PHE ASP LEU 0.461988 0.719512
13 PHE GLN PRO GLN ASN GLY GLN PHE ILE 0.448276 0.703704
14 ASN TYR THR PRO GLY PRO GLY ILE ARG PHE 0.445026 0.715909
15 LEU PRO PHE GLU LEU ARG GLY HIS LEU VAL 0.444444 0.662791
16 GLU TYR LEU GLY LEU ASP VAL PRO VAL 0.44 0.746835
17 PHE GLU ALA ILE PRO ALA GLU TYR LEU 0.438202 0.759494
18 ARG PRO GLY ASN PHE LEU GLN SER ARG PRO 0.435484 0.622222
19 ASP ASP LEU ASP VAL PRO SER PHE LEU GLN 0.433526 0.695122
20 ACE GLU HIS PHE ILE VAL PRO ASP LEU TYR 0.430939 0.695122
21 ALA LEU MET PRO GLY GLN PHE PHE VAL 0.429379 0.703704
22 ASN TYR THR PRO GLY PRO GLY THR ARG PHE 0.429319 0.693182
23 LEU PHE GLY TYR PRO VAL TYR VAL 0.425287 0.759494
24 ASP TYR ASN PRO TYR LEU LEU PHE LEU LYS 0.423729 0.756098
25 GLY TYR GLU ASN PRO THR TYR LYS PHE PHE 0.42246 0.710843
26 ASP LEU PRO PHE 0.419355 0.692308
27 PRO GLN PTR GLU GLU ILE PRO ILE 0.413408 0.8125
28 LEU LEU PHE GLY TYR PRO VAL TYR VAL 0.411111 0.759494
29 LEU LEU PHE GLY PHE PRO VAL TYR VAL 0.411111 0.759494
30 PRO GLN PTR GLU PTR ILE PRO ALA 0.411111 0.8375
31 GLU GLY GLN PTR GLN PRO GLN PRO ALA 0.411111 0.775
32 ALA THR PRO PHE GLN GLU 0.407186 0.6625
33 ALA PHE ARG ILE PRO LEU THR ARG 0.406593 0.666667
34 ACE GLY PHE GLY VAL VAL PRO SER PHE TYR 0.405882 0.658537
35 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.404255 0.75
36 LEU PRO SER PHE GLU THR ALA LEU 0.40113 0.695122
37 ASN GLY TYR GLU ASN PRO THR TYR LYS 0.40107 0.710843
38 TYR LEU GLY GLY PRO ASP PHE PRO THR ILE 0.401042 0.768293
39 TRP ASP ILE PRO PHE 0.4 0.692308
Ligand no: 2; Ligand: GAH; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 GAH 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU; Similar ligands found: 0
No: Ligand Similarity coefficient
Ligand no: 2; Ligand: GAH; 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 : 1D9I; Ligand: 00P; Similar sites found with APoc: 3
This union binding pocket(no: 1) in the query (biounit: 1d9i.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 1FIW PBZ 44.0972
2 1OSS BEN 47.0852
3 1PQ7 ARG 49.5536
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