Receptor
PDB id Resolution Class Description Source Keywords
2FEQ 2.44 Å EC: 3.4.21.5 ORALLY ACTIVE THROMBIN INHIBITORS HOMO SAPIENS THROMBIN INHIBITOR HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: ORALLY ACTIVE THROMBIN INHIBITORS. PART 1: OPTIMIZA THE P1-MOIETY BIOORG.MED.CHEM.LETT. V. 16 2641 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
34P H:1;
Valid;
none;
ic50 = 1.39 nM
464.582 C21 H32 N6 O4 S [H]/N...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2FEQ 2.44 Å EC: 3.4.21.5 ORALLY ACTIVE THROMBIN INHIBITORS HOMO SAPIENS THROMBIN INHIBITOR HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: ORALLY ACTIVE THROMBIN INHIBITORS. PART 1: OPTIMIZA THE P1-MOIETY BIOORG.MED.CHEM.LETT. V. 16 2641 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 2FEQ ic50 = 1.39 nM 34P C21 H32 N6 O4 S [H]/N=C(/c....
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 2FEQ ic50 = 1.39 nM 34P C21 H32 N6 O4 S [H]/N=C(/c....
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 2FEQ ic50 = 1.39 nM 34P C21 H32 N6 O4 S [H]/N=C(/c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 34P; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 34P 1 1
2 3SP 0.670103 0.967742
3 IGN 0.555556 0.75
4 CDO 0.477876 0.848485
5 91U 0.427273 0.666667
Similar Ligands (3D)
Ligand no: 1; Ligand: 34P; Similar ligands found: 4
No: Ligand Similarity coefficient
1 162 0.9178
2 N12 0.8847
3 NA9 0.8774
4 163 0.8764
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2FEQ; Ligand: 34P; Similar sites found with APoc: 3
This union binding pocket(no: 1) in the query (biounit: 2feq.bio1) 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.: 2; Query (leader) PDB : 2FEQ; Ligand: 34P; Similar sites found with APoc: 3
This union binding pocket(no: 2) in the query (biounit: 2feq.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 : 2FEQ; Ligand: 34P; 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: 2feq.bio2) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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