Ligand
Ligand Name:   3-{6-[(8-hydroxy-quinoline-2-carbonyl)-amino]-2-thiophen-2-yl-hexanoylamino}-4-oxo-butyric acid
Ligand Type:   non-polymer
Ligand ID:   COVPDB918 PubChem:   -
Synonym(s):   -
DrugBank:   - ChEMBL:   -
Canonical SMILES:   OC(=O)C[C@H](NC(=O)[C@H](CCCCNC(=O)c1ccc2cccc(O)c2n1)c1cccs1)C=O
Standard InChI:   InChI=1S/C24H25N3O6S/c28-14-16(13-21(30)31)26-23(32)17(20-8-4-12-34-20)6-1-2-11-25-24(33)18-10-9-15-5-3-7-19(29)22(15)27-18/h3-5,7-10,12,14,16-17,29H,1-2,6,11,13H2,(H,25,33)(H,26,32)(H,30,31)/t16-,17+/m0/s1
Molecular Formula:   C24H25N3O6S Mol. Weight:   483.1464 logP:   2.8442
HBD:   4 HBA:   7
#Rotatable Bonds:   12 TPSA:   145.69

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) 1RWP HQC
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