Ligand
Ligand Name:   4-oxo-3-[6-({4-[(quinoxalin-2-yl)amino]phenyl}formamido)-2-(thiophen-2-yl)hexanamido]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
Ligand Type:   non-polymer
Ligand ID:   COVPDB584 PubChem:   -
Synonym(s):   -
DrugBank:   - ChEMBL:   -
Canonical SMILES:   OC(=O)C[C@H](NC(=O)[C@H](CCCCNC(=O)c1ccc(Nc2cnc3ccccc3n2)cc1)c1cccs1)C(=O)COc1c(F)c(F)cc(F)c1F
Standard InChI:   InChI=1S/C36H31F4N5O6S/c37-23-16-24(38)33(40)34(32(23)39)51-19-28(46)27(17-31(47)48)45-36(50)22(29-9-5-15-52-29)6-3-4-14-41-35(49)20-10-12-21(13-11-20)43-30-18-42-25-7-1-2-8-26(25)44-30/h1-2,5,7-13,15-16,18,22,27H,3-4,6,14,17,19H2,(H,41,49)(H,43,44)(H,45,50)(H,47,48)/t22-,27+/m1/s1
Molecular Formula:   C36H31F4N5O6S Mol. Weight:   737.1931 logP:   6.2828
HBD:   4 HBA:   9
#Rotatable Bonds:   17 TPSA:   159.61

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) 1RWO BTH
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