Ligand
Ligand Name:   N-(3-(1-(((3S)-2-Hydroxy-5-oxotetrahydrofuran-3-yl)amino)-1-oxopropan-2-yl)-1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-4-(quinoxalin-2-ylamino)benzamide
Ligand Type:   non-polymer
Ligand ID:   COVPDB659 PubChem:   -
Synonym(s):   -
DrugBank:   - ChEMBL:   -
Canonical SMILES:   O[C@H]1OC(=O)C[C@@H]1NC(=O)[C@H](C)n2c(=O)n(C)cc(c2=O)NC(=O)c3ccc(cc3)Nc(n4)cnc(c45)cccc5
Standard InChI:   InChI=1S/C27H25N7O7/c1-14(23(36)31-19-11-22(35)41-26(19)39)34-25(38)20(13-33(2)27(34)40)32-24(37)15-7-9-16(10-8-15)29-21-12-28-17-5-3-4-6-18(17)30-21/h3-10,12-14,19,26,39H,11H2,1-2H3,(H,29,30)(H,31,36)(H,32,37)/t14-,19-,26-/m0/s1
Molecular Formula:   C27H25N7O7 Mol. Weight:   559.1815 logP:   0.7972
HBD:   4 HBA:   12
#Rotatable Bonds:   7 TPSA:   186.54

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) 6F6R CVE IC50 : 5.6 nM PDBBind SHOW