Receptor
PDB id Resolution Class Description Source Keywords
1C4U 2.1 Å EC: 3.4.21.5 SELECTIVE NON ELECTROPHILIC THROMBIN INHIBITORS WITH CYCLOHE MOIETIES. HOMO SAPIENS COMPLEX (SERINE PROTEASE-INHIBITOR) HYDROLASE HYDROLASE-HYINHIBITOR COMPLEX
Ref.: STRUCTURE OF THROMBIN COMPLEXED WITH SELECTIVE NON-ELECTROPHILIC INHIBITORS HAVING CYCLOHEXYL MOIE P1. ACTA CRYSTALLOGR.,SECT.D V. 56 294 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
IH1 2:370;
Valid;
none;
Ki = 0.043 nM
581.483 C23 H29 Br N6 O5 S c1cc(...
NA 2:550;
Part of Protein;
none;
submit data
22.99 Na [Na+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1C4U 2.1 Å EC: 3.4.21.5 SELECTIVE NON ELECTROPHILIC THROMBIN INHIBITORS WITH CYCLOHE MOIETIES. HOMO SAPIENS COMPLEX (SERINE PROTEASE-INHIBITOR) HYDROLASE HYDROLASE-HYINHIBITOR COMPLEX
Ref.: STRUCTURE OF THROMBIN COMPLEXED WITH SELECTIVE NON-ELECTROPHILIC INHIBITORS HAVING CYCLOHEXYL MOIE P1. ACTA CRYSTALLOGR.,SECT.D V. 56 294 2000
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 26 families.
1 1C4U Ki = 0.043 nM IH1 C23 H29 Br N6 O5 S c1cc(ccc1S....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 1C4U Ki = 0.043 nM IH1 C23 H29 Br N6 O5 S c1cc(ccc1S....
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 1C4U Ki = 0.043 nM IH1 C23 H29 Br N6 O5 S c1cc(ccc1S....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: IH1; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 IH1 1 1
2 00P 0.652632 0.882353
3 00R 0.408333 0.833333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1C4U; Ligand: IH1; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 1c4u.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 1RTF BEN 48.0159
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