Covpdb









Ligand
Ligand Name:   RU82197
Ligand Type:   non-polymer
Ligand ID:   COVPDB73 PubChem:   5287443
Synonym(s):  
  •   4-[2-acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-formyl-benzoic acid
  • 4-[(2s)-2-(acetylamino)-3-{[(3s)-1-(biphenyl-4-ylmethyl)-2-oxoazepan-3-yl]amino}-3-oxopropyl]-2-formylbenzoic acid
  • inhibitor 8
  • chembl358866
  • bdbm14696
  • db03268
  • q27451806
  • 4-[(2s)-2-acetamido-2-{[(3s)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]carbamoyl}ethyl]-2-formylbenzoic acid
show 7 synonym(s)
DrugBank:   DB03268 ChEMBL:   CHEMBL358866
Canonical SMILES:   CC(=O)N[C@@H](Cc1ccc(C(O)=O)c(C=O)c1)C(=O)N[C@H]1CCCCN(Cc2ccc(cc2)-c2ccccc2)C1=O
Standard InChI:   InChI=1S/C32H33N3O6/c1-21(37)33-29(18-23-12-15-27(32(40)41)26(17-23)20-36)30(38)34-28-9-5-6-16-35(31(28)39)19-22-10-13-25(14-11-22)24-7-3-2-4-8-24/h2-4,7-8,10-15,17,20,28-29H,5-6,9,16,18-19H2,1H3,(H,33,37)(H,34,38)(H,40,41)/t28-,29-/m0/s1
Molecular Formula:   C32H33N3O6 Mol. Weight:   555.23694 logP:   3.609
HBD:   3 HBA:   5
#Rotatable Bonds:   10 TPSA:   132.88

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Proto-oncogene tyrosine-protein kinase Src P12931 (SRC_HUMAN) Homo sapiens (Human) 1O4A 197 IC50 : 120 nM PDBBind SHOW
Proto-oncogene tyrosine-protein kinase Src P12931 (SRC_HUMAN) Homo sapiens (Human) 1O4A 197 IC50 : 120 nM BindingDB SHOW