Receptor
PDB id Resolution Class Description Source Keywords
1NZQ 2.18 Å EC: 3.4.21.5 D-PHE-PRO-ARG-TYPE THROMBIN INHIBITOR HOMO SAPIENS THROMBIN THROMBIN INHIBITOR BLOOD CLOTTING HYDROLASE-HYDRINHIBITOR 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
162 H:248;
 Valid;
 none;
 ic50 = 11 nM
456.538 C23 H32 N6 O4 Cn1cc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1NZQ 2.18 Å EC: 3.4.21.5 D-PHE-PRO-ARG-TYPE THROMBIN INHIBITOR HOMO SAPIENS THROMBIN THROMBIN INHIBITOR BLOOD CLOTTING HYDROLASE-HYDRINHIBITOR 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 27 families.
1 1NZQ ic50 = 11 nM 162 C23 H32 N6 O4 Cn1cc(cc1C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 1NZQ ic50 = 11 nM 162 C23 H32 N6 O4 Cn1cc(cc1C....
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 1NZQ ic50 = 11 nM 162 C23 H32 N6 O4 Cn1cc(cc1C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 162; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 162 1 1
2 163 0.704082 0.953125
Similar Ligands (3D)
Ligand no: 1; Ligand: 162; Similar ligands found: 4
No: Ligand Similarity coefficient
1 3SP 0.9263
2 34P 0.9178
3 CDO 0.9046
4 N12 0.8561
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1NZQ; Ligand: 162; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 1nzq.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 1SQA UI1 47.3469
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