Covpdb









Ligand
Ligand Name:   N-ACETYL-N-[1-(1,1'-BIPHENYL-4-YLMETHYL)-2-OXOAZEPAN-3-YL]-3-FORMYL-O-PHOSPHONOTYROSINAMIDE
Ligand Type:   non-polymer
Ligand ID:   COVPDB300 PubChem:   5287544
Synonym(s):  
  •   ru84687
  • chembl78455
  • bdbm14691
  • db01678
  • q27456263
  • 4-[(2s)-2-acetamido-2-{[(3s)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]carbamoyl}ethyl]-2-formylphenoxyphosphonic acid
  • n-alpha-acetyl-n-[(3s)-1-(biphenyl-4-ylmethyl)-2-oxoazepan-3-yl]-3-formyl-o-phosphono-l-tyrosinamide
  • nalpha-acetyl-n-[(3s)-1-(biphenyl-4-ylmethyl)-2-oxoazepan-3-yl]-3-formyl-o-phosphono-l-tyrosinamide
show 7 synonym(s)
DrugBank:   DB01678 ChEMBL:   CHEMBL78455
Canonical SMILES:   CC(=O)N[C@@H](Cc1ccc(OP(O)(O)=O)c(C=O)c1)C(=O)N[C@H]1CCCCN(Cc2ccc(cc2)-c2ccccc2)C1=O
Standard InChI:   InChI=1S/C31H34N3O8P/c1-21(36)32-28(18-23-12-15-29(26(17-23)20-35)42-43(39,40)41)30(37)33-27-9-5-6-16-34(31(27)38)19-22-10-13-25(14-11-22)24-7-3-2-4-8-24/h2-4,7-8,10-15,17,20,27-28H,5-6,9,16,18-19H2,1H3,(H,32,36)(H,33,37)(H2,39,40,41)/t27-,28-/m0/s1
Molecular Formula:   C31H34N3O8P Mol. Weight:   607.2084 logP:   3.3823
HBD:   4 HBA:   6
#Rotatable Bonds:   11 TPSA:   162.34

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) 1O45 687 IC50 : 0.25 nM PDBBind SHOW
Proto-oncogene tyrosine-protein kinase Src P12931 (SRC_HUMAN) Homo sapiens (Human) 1O45 687 IC50 : 0.25 nM BindingDB SHOW