Covpdb









Ligand
Ligand Name:   RU82129
Ligand Type:   non-polymer
Ligand ID:   COVPDB391 PubChem:   5287555
Synonym(s):  
  •   [4-((1z)-2-(acetylamino)-3-{[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-yl]amino}-3-oxoprop-1-enyl)-2-formylphenyl]acetic acid
  • {4-[(1z)-2-(acetylamino)-3-{[(3s)-1-(biphenyl-4-ylmethyl)-2-oxoazepan-3-yl]amino}-3-oxoprop-1-en-1-yl]-2-formylphenyl}acetic acid
  • inhibitor 10
  • chembl356002
  • bdbm14698
  • db03104
  • 2-[4-[(z)-2-acetamido-3-oxo-3-[[(3s)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]amino]prop-1-enyl]-2-formylphenyl]acetic acid
  • q27456810
  • [4-((1z)-2-(acetylamino)-3-{[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-yl]amino}-3-oxoprop-1-enyl)-2-formylphenyl]acet
  • 2-{4-[(1z)-2-acetamido-2-{[(3s)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]carbamoyl}eth-1-en-1-yl]-2-formylphenyl}acetic acid
show 9 synonym(s)
DrugBank:   DB03104 ChEMBL:   CHEMBL356002
Canonical SMILES:   CC(=O)N\C(=C/c1ccc(CC(O)=O)c(C=O)c1)C(=O)N[C@H]1CCCCN(Cc2ccc(cc2)-c2ccccc2)C1=O
Standard InChI:   InChI=1S/C33H33N3O6/c1-22(38)34-30(18-24-12-15-27(19-31(39)40)28(17-24)21-37)32(41)35-29-9-5-6-16-36(33(29)42)20-23-10-13-26(14-11-23)25-7-3-2-4-8-25/h2-4,7-8,10-15,17-18,21,29H,5-6,9,16,19-20H2,1H3,(H,34,38)(H,35,41)(H,39,40)/b30-18-/t29-/m0/s1
Molecular Formula:   C33H33N3O6 Mol. Weight:   567.23694 logP:   3.9677
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) 1O43 821 IC50 : 2200 nM PDBBind SHOW
Proto-oncogene tyrosine-protein kinase Src P12931 (SRC_HUMAN) Homo sapiens (Human) 1O43 821 IC50 : 2200 nM BindingDB SHOW