-->
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: 16
This union binding pocket(no: 1) in the query (biounit: 1c4u.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 2BQP GLC 3.4188
2 2XYA 7L4 3.84615
3 1OFS SUC 6.25
4 4CT7 TRP 9.0535
5 2OUA AES 9.57447
6 1GJC 130 45.0593
7 1OSS BEN 47.0852
8 1SQA UI1 47.3469
9 1RTF BEN 48.0159
10 6B74 BEN 48.1481
11 3N7O N7O 48.6726
12 2AIQ BEN 48.9177
13 1FIW PBZ 49.0347
14 1IAU ACE ILE GLU PRO ASJ 49.3392
15 1PQ7 ARG 49.5536
16 4NFE BEN 49.789
APoc FAQ
Feedback