Ligand
Ligand Name:   4-oxo-3-{6-[4-(quinoxalin-2-yloxy)-benzoylamino]-2-thiophen-2-yl-hexanoylamino}-butyric acid
Ligand Type:   non-polymer
Ligand ID:   COVPDB1485 PubChem:   -
Synonym(s):   -
DrugBank:   - ChEMBL:   -
Canonical SMILES:   OC(=O)C[C@H](NC(=O)[C@H](CCCCNC(=O)c1ccc(Oc2cnc3ccccc3n2)cc1)c1cccs1)C=O
Standard InChI:   InChI=1S/C29H28N4O6S/c34-18-20(16-27(35)36)32-29(38)22(25-9-5-15-40-25)6-3-4-14-30-28(37)19-10-12-21(13-11-19)39-26-17-31-23-7-1-2-8-24(23)33-26/h1-2,5,7-13,15,17-18,20,22H,3-4,6,14,16H2,(H,30,37)(H,32,38)(H,35,36)/t20-,22+/m0/s1
Molecular Formula:   C29H28N4O6S Mol. Weight:   560.173 logP:   4.3259
HBD:   3 HBA:   8
#Rotatable Bonds:   14 TPSA:   147.58

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Caspase-1 P29466 (CASP1_HUMAN) Homo sapiens (Human) 1RWX YBH Ki : 43 nM PDBBind SHOW