Receptor
PDB id Resolution Class Description Source Keywords
2A2X 2.44 Å EC: 3.4.21.5 ORALLY ACTIVE THROMBIN INHIBITORS IN COMPLEX WITH THROMBIN I HOMO SAPIENS BLOOD CLOTTING SERINE PROTEASE HYDROLASE-HYDROLASE INHIBITCOMPLEX
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
NA9 H:501;
 Valid;
 none;
 ic50 = 20.2 nM
446.543 C22 H34 N6 O4 [H]/N...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2A2X 2.44 Å EC: 3.4.21.5 ORALLY ACTIVE THROMBIN INHIBITORS IN COMPLEX WITH THROMBIN I HOMO SAPIENS BLOOD CLOTTING SERINE PROTEASE HYDROLASE-HYDROLASE INHIBITCOMPLEX
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 2A2X ic50 = 20.2 nM NA9 C22 H34 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 2A2X ic50 = 20.2 nM NA9 C22 H34 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 2A2X ic50 = 20.2 nM NA9 C22 H34 N6 O4 [H]/N=C(c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: NA9; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 NA9 1 1
2 N12 0.578431 0.793651
3 CDO 0.542056 0.828125
Similar Ligands (3D)
Ligand no: 1; Ligand: NA9; Similar ligands found: 7
No: Ligand Similarity coefficient
1 3SP 0.9518
2 0BM 0.9161
3 34P 0.8774
4 IGN 0.8662
5 J3I 0.8622
6 163 0.8584
7 MEL 0.8576
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2A2X; Ligand: NA9; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 2a2x.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 1GJC 130 45.0593
2 1SQA UI1 47.3469
Pocket No.: 2; Query (leader) PDB : 2A2X; Ligand: NA9; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2a2x.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2A2X; Ligand: NA9; Similar sites found with APoc: 3
This union binding pocket(no: 3) in the query (biounit: 2a2x.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 1GJC 130 45.0593
2 1SQA UI1 47.3469
3 1PQ7 ARG 49.5536
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