Ligand
Ligand Name:   3-{2-ETHYL-6-[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]-HEXANOYLAMINO}-4-OXO-BUTYRIC ACID
Ligand Type:   non-polymer
Ligand ID:   COVPDB242 PubChem:   5287520
Synonym(s):  
  •   q27454888
  • (3s)-3-{[(2r)-2-ethyl-6-({[4-(quinoxalin-2-ylamino)phenyl]carbonyl}amino)hexanoyl]amino}-4-oxobutanoic acid
show 1 synonym(s)
DrugBank:   - ChEMBL:   CHEMBL1230325
Canonical SMILES:   CC[C@H](CCCCNC(=O)c1ccc(Nc2cnc3ccccc3n2)cc1)C(=O)N[C@@H](CC(O)=O)C=O
Standard InChI:   InChI=1S/C27H31N5O5/c1-2-18(27(37)31-21(17-33)15-25(34)35)7-5-6-14-28-26(36)19-10-12-20(13-11-19)30-24-16-29-22-8-3-4-9-23(22)32-24/h3-4,8-13,16-18,21H,2,5-7,14-15H2,1H3,(H,28,36)(H,30,32)(H,31,37)(H,34,35)/t18-,21+/m1/s1
Molecular Formula:   C27H31N5O5 Mol. Weight:   505.2325 logP:   3.4581
HBD:   4 HBA:   7
#Rotatable Bonds:   14 TPSA:   150.38

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) 1RWN 4QB
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