Receptor
PDB id Resolution Class Description Source Keywords
1O0D 2.44 Å EC: 3.4.21.5 HUMAN THROMBIN COMPLEXED WITH A D-PHE-PRO-ARG-TYPE INHIBITOR TERMINAL HIRUDIN DERIVED EXO-SITE INHIBITOR HOMO SAPIENS TERNARY COMPLEX; THROMBIN-ACTIVE-SITE INHIBITOR-EXO-SITE INHBLOOD CLOTTING-HYDROLASE INHIBITOR COMPLEX
Ref.: D-PHE-PRO-ARG TYPE THROMBIN INHIBITORS: UNEXPECTED SELECTIVITY BY MODIFICATION OF THE P1 MOIETY BIOORG.MED.CHEM.LETT. V. 13 2029 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
163 H:248;
Valid;
none;
ic50 = 6.2 nM
456.538 C23 H32 N6 O4 Cn1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1O0D 2.44 Å EC: 3.4.21.5 HUMAN THROMBIN COMPLEXED WITH A D-PHE-PRO-ARG-TYPE INHIBITOR TERMINAL HIRUDIN DERIVED EXO-SITE INHIBITOR HOMO SAPIENS TERNARY COMPLEX; THROMBIN-ACTIVE-SITE INHIBITOR-EXO-SITE INHBLOOD CLOTTING-HYDROLASE INHIBITOR COMPLEX
Ref.: D-PHE-PRO-ARG TYPE THROMBIN INHIBITORS: UNEXPECTED SELECTIVITY BY MODIFICATION OF THE P1 MOIETY BIOORG.MED.CHEM.LETT. V. 13 2029 2003
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 26 families.
1 1O0D ic50 = 6.2 nM 163 C23 H32 N6 O4 Cn1c(ccc1C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 1O0D ic50 = 6.2 nM 163 C23 H32 N6 O4 Cn1c(ccc1C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 1O0D ic50 = 6.2 nM 163 C23 H32 N6 O4 Cn1c(ccc1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 163; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 163 1 1
2 162 0.704082 0.953125
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1O0D; Ligand: 163; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1o0d.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1O0D; Ligand: 163; Similar sites found with APoc: 3
This union binding pocket(no: 2) in the query (biounit: 1o0d.bio2) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 1OSS BEN 47.0852
2 1SQA UI1 47.3469
3 1FIW PBZ 49.0347
Pocket No.: 3; Query (leader) PDB : 1O0D; Ligand: 163; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1o0d.bio2) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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