Receptor
PDB id Resolution Class Description Source Keywords
1RIW 2.04 Å EC: 3.4.21.5 THROMBIN IN COMPLEX WITH NATURAL PRODUCT INHIBITOR OSCILLARI HOMO SAPIENS PROTEASE THROMBIN INHIBITOR COMPLEX OSCILLARIN HYDROLASEHYDROLASE INHIBITOR COMPLEX
Ref.: THE N-ACYLOXYIMINIUM ION AZA-PRINS ROUTE TO OCTAHYDROINDOLES: TOTAL SYNTHESIS AND STRUCTURAL CONFIRMATION OF THE ANTITHROMBOTIC MARINE NATURAL P OSCILLARIN J.AM.CHEM.SOC. V. 126 6064 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NA C:701;
C:702;
Part of Protein;
Part of Protein;
none;
none;
submit data
22.99 Na [Na+]
NAG B:500;
Part of Protein;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
OSC C:1001;
Valid;
none;
ic50 = 28 nM
616.75 C34 H44 N6 O5 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1RIW 2.04 Å EC: 3.4.21.5 THROMBIN IN COMPLEX WITH NATURAL PRODUCT INHIBITOR OSCILLARI HOMO SAPIENS PROTEASE THROMBIN INHIBITOR COMPLEX OSCILLARIN HYDROLASEHYDROLASE INHIBITOR COMPLEX
Ref.: THE N-ACYLOXYIMINIUM ION AZA-PRINS ROUTE TO OCTAHYDROINDOLES: TOTAL SYNTHESIS AND STRUCTURAL CONFIRMATION OF THE ANTITHROMBOTIC MARINE NATURAL P OSCILLARIN J.AM.CHEM.SOC. V. 126 6064 2004
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 27 families.
1 1RIW ic50 = 28 nM OSC C34 H44 N6 O5 c1ccc(cc1)....
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 1RIW ic50 = 28 nM OSC C34 H44 N6 O5 c1ccc(cc1)....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 6GWE Ki = 42 nM ODB C33 H46 N8 O5 S [H]/N=C(/N....
2 1RIW ic50 = 28 nM OSC C34 H44 N6 O5 c1ccc(cc1)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: OSC; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 OSC 1 1
2 SN3 0.411348 0.691489
Similar Ligands (3D)
Ligand no: 1; Ligand: OSC; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1RIW; Ligand: OSC; 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: 1riw.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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