Ligand
Ligand Name:   5-{[(4-{[(2S)-1-carboxy-4-(2,6-dichlorobenzoyloxy)-3-oxobutan-2-yl]carbamoyl}phenyl)methyl]sulfamoyl}-2-hydroxybenzoic acid
Ligand Type:   non-polymer
Ligand ID:   COVPDB63 PubChem:   -
Synonym(s):   -
DrugBank:   - ChEMBL:   -
Canonical SMILES:   OC(=O)C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(c2)C([O-])=O)cc1)C(=O)COC(=O)c1c(Cl)cccc1Cl
Standard InChI:   InChI=1S/C27H22Cl2N2O11S/c28-18-2-1-3-19(29)24(18)27(39)42-13-22(33)20(11-23(34)35)31-25(36)15-6-4-14(5-7-15)12-30-43(40,41)16-8-9-21(32)17(10-16)26(37)38/h1-10,20,30,32H,11-13H2,(H,31,36)(H,34,35)(H,37,38)/p-1/t20-/m0/s1
Molecular Formula:   C27H21Cl2N2O11S- Mol. Weight:   651.02484 logP:   1.5402
HBD:   4 HBA:   10
#Rotatable Bonds:   13 TPSA:   216.3

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Caspase-3 P42574 (CASP3_HUMAN) Homo sapiens (Human) 1NMS 161 Ki : 200 nM PDBBind SHOW