Ligand
Ligand Name:   SNJ-1715
Ligand Type:   non-polymer
Ligand ID:   COVPDB31 PubChem:   -
Synonym(s):   -
DrugBank:   - ChEMBL:   -
Canonical SMILES:   OCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=S)Nc1ccccc1
Standard InChI:   InChI=1S/C17H25N3O3S/c1-12(2)10-15(16(23)18-14(11-22)8-9-21)20-17(24)19-13-6-4-3-5-7-13/h3-7,11-12,14-15,21H,8-10H2,1-2H3,(H,18,23)(H2,19,20,24)/t14-,15-/m0/s1
Molecular Formula:   C17H25N3O3S Mol. Weight:   351.16165 logP:   1.4538
HBD:   4 HBA:   4
#Rotatable Bonds:   9 TPSA:   90.46

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) 2G8E 0M6
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