Ligand
Ligand Name:   benzyl N-[(1S)-3-methyl-1-{[(2S)-1-{[3-(4-methylpiperazin-1-yl)propyl]carbamoyl}-1-oxobutan-2-yl]carbamoyl}butyl]carbamate
Ligand Type:   non-polymer
Ligand ID:   COVPDB1007 PubChem:   25053410
Synonym(s):  
  •   chembl471313
DrugBank:   - ChEMBL:   CHEMBL471313
Canonical SMILES:   CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCN1CCN(C)CC1
Standard InChI:   InChI=1S/C27H43N5O5/c1-5-22(24(33)26(35)28-12-9-13-32-16-14-31(4)15-17-32)29-25(34)23(18-20(2)3)30-27(36)37-19-21-10-7-6-8-11-21/h6-8,10-11,20,22-23H,5,9,12-19H2,1-4H3,(H,28,35)(H,29,34)(H,30,36)/t22-,23-/m0/s1
Molecular Formula:   C27H43N5O5 Mol. Weight:   517.3264 logP:   1.5451
HBD:   3 HBA:   7
#Rotatable Bonds:   14 TPSA:   120.08

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Calpain-1 catalytic subunit P97571 (CAN1_RAT) Rattus norvegicus (Rat) 2R9F K2Z
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