Ligand
Ligand Name:   (3S )-N-METHANESULFONYL-3-({1-[N-(2-NAPHTOYL)-L-VALYL]-L-PROLYL }AMINO)-4-OXOBUTANAMIDE
Ligand Type:   non-polymer
Ligand ID:   COVPDB1099 PubChem:   5288820
Synonym(s):  
  •   (3s)-n-methanesulfonyl-3-({1-[n-(2-naphtoyl)-l-valyl]-l-prolyl}amino)-4-oxobutanamide
  • schembl13508248
  • q27463348
  • n-(naphthalen-2-ylcarbonyl)-l-valyl-n-{(1s)-1-formyl-3-[(methylsulfonyl)amino]-3-oxopropyl}-l-prolinamide
show 3 synonym(s)
DrugBank:   - ChEMBL:   CHEMBL1234397
Canonical SMILES:   CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)NS(C)(=O)=O)C=O
Standard InChI:   InChI=1S/C26H32N4O7S/c1-16(2)23(28-24(33)19-11-10-17-7-4-5-8-18(17)13-19)26(35)30-12-6-9-21(30)25(34)27-20(15-31)14-22(32)29-38(3,36)37/h4-5,7-8,10-11,13,15-16,20-21,23H,6,9,12,14H2,1-3H3,(H,27,34)(H,28,33)(H,29,32)/t20-,21-,23-/m0/s1
Molecular Formula:   C26H32N4O7S Mol. Weight:   544.19916 logP:   0.7348
HBD:   3 HBA:   7
#Rotatable Bonds:   10 TPSA:   158.82

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) 1BMQ MNO IC50 : 38 nM PDBBind SHOW
Caspase-1 P29466 (CASP1_HUMAN) Homo sapiens (Human) 1BMQ MNO IC50 : 38 nM BindingDB SHOW