Ligand
Ligand Name:   JCP598
Ligand Type:   peptide-like
Ligand ID:   COVPDB518 PubChem:   10919006
Synonym(s):  
  •   (2s,3s)-ethyl 3-((5s,8s)-2,5,8-triisobutyl-4,7,10-trioxo-12-phenyl-11-oxa-2,3,6,9-tetraazadodecane)oxirane-2-carboxylate
  • schembl6069772
  • chembl1213570
show 2 synonym(s)
DrugBank:   - ChEMBL:   CHEMBL1213570
Canonical SMILES:   CCOC(=O)[C@H]1O[C@@H]1C(=O)N(CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2
Standard InChI:   InChI=1S/C30H46N4O8/c1-8-40-29(38)25-24(42-25)28(37)34(16-20(6)7)33-27(36)23(15-19(4)5)31-26(35)22(14-18(2)3)32-30(39)41-17-21-12-10-9-11-13-21/h9-13,18-20,22-25H,8,14-17H2,1-7H3,(H,31,35)(H,32,39)(H,33,36)/t22-,23-,24-,25-/m0/s1
Molecular Formula:   C30H46N4O8 Mol. Weight:   590.33154 logP:   2.7047
HBD:   3 HBA:   8
#Rotatable Bonds:   15 TPSA:   155.67

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Multifunctional-autoprocessing repeats-in-toxin Q9KS12 (MARTX_VIBCH) Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961) 3GCD AZ0
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