Ligand |
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Ligand Name: JCP598 | ||
Ligand Type: peptide-like | ||
Ligand ID: COVPDB518 | PubChem: 10919006 | |
Synonym(s):
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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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SHOW |