Receptor
PDB id Resolution Class Description Source Keywords
2ank 2.46 Å EC: 3.4.21.5 ORALLY ACTIVE THROMBIN INHIBITORS IN COMPLEX WITH THROMBIN A EXOSITE DECAPEPTIDE HOMO SAPIENS BLOOD CLOTTING HYDROLASE SERINE PROTEASE HYDROLASE-HYDROLINHIBITOR COMPLEX
Ref.: ORALLY ACTIVE THROMBIN INHIBITORS. PART 2: OPTIMIZA THE P2-MOIETY BIOORG.MED.CHEM.LETT. V. 16 2648 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
N12 H:501;
Valid;
none;
ic50 = 47.3 nM
472.58 C24 H36 N6 O4 [H]/N...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2ANK 2.46 Å EC: 3.4.21.5 ORALLY ACTIVE THROMBIN INHIBITORS IN COMPLEX WITH THROMBIN A EXOSITE DECAPEPTIDE HOMO SAPIENS BLOOD CLOTTING HYDROLASE SERINE PROTEASE HYDROLASE-HYDROLINHIBITOR COMPLEX
Ref.: ORALLY ACTIVE THROMBIN INHIBITORS. PART 2: OPTIMIZA THE P2-MOIETY BIOORG.MED.CHEM.LETT. V. 16 2648 2006
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 27 families.
1 2ANK ic50 = 47.3 nM N12 C24 H36 N6 O4 [H]/N=C(c1....
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 2ANK ic50 = 47.3 nM N12 C24 H36 N6 O4 [H]/N=C(c1....
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 2ANK ic50 = 47.3 nM N12 C24 H36 N6 O4 [H]/N=C(c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: N12; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 N12 1 1
2 NA9 0.578431 0.793651
3 CDO 0.537037 0.8125
Similar Ligands (3D)
Ligand no: 1; Ligand: N12; Similar ligands found: 5
No: Ligand Similarity coefficient
1 3SP 0.9142
2 34P 0.8847
3 0BM 0.8668
4 163 0.8666
5 162 0.8561
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2ANK; Ligand: N12; Similar sites found with APoc: 4
This union binding pocket(no: 1) in the query (biounit: 2ank.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 1OSS BEN 47.0852
2 1SQA UI1 47.3469
3 1FIW PBZ 49.0347
4 1PQ7 ARG 49.5536
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