Ligand
Ligand Name:   3-[(6aS,7S,10aR)-9-cyano-7-methyl-8-oxo-2-(phenylamino)-5H,6H,6aH,7H,8H,10aH-cyclohexa[h]quinazolin-10a-yl]benzoic acid
Ligand Type:   non-polymer
Ligand ID:   COVPDB723 PubChem:   134693804
Synonym(s):  
  •   chembl4593992
  • bdbm50506590
show 1 synonym(s)
DrugBank:   - ChEMBL:   CHEMBL4593992
Canonical SMILES:   C[C@H]1[C@@H]2CCc3cnc(Nc4ccccc4)nc3[C@]2(C=C(C#N)C1=O)c1cccc(c1)C(O)=O
Standard InChI:   InChI=1S/C27H22N4O3/c1-16-22-11-10-18-15-29-26(30-21-8-3-2-4-9-21)31-24(18)27(22,13-19(14-28)23(16)32)20-7-5-6-17(12-20)25(33)34/h2-9,12-13,15-16,22H,10-11H2,1H3,(H,33,34)(H,29,30,31)/t16-,22-,27+/m0/s1
Molecular Formula:   C27H22N4O3 Mol. Weight:   450.1692 logP:   4.43568
HBD:   2 HBA:   6
#Rotatable Bonds:   4 TPSA:   115.97

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Isocitrate dehydrogenase [NADP] cytoplasmic O75874 (IDHC_HUMAN) Homo sapiens (Human) 6BL2 DWS IC50 : 41 nM PDBBind SHOW