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BDBM50023116

E3L044462
Internal ID: BDB044462
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044462/BDB044462.sdf
Basic Properties
Compound ID
E3L044462
Internal ID
BDB044462
Molecular formula
C38H62N4O6
Molecular weight
670.936000
Exact mass
670.466936
XLogP
5.5780
TPSA
145.8600
HBA / HBD
6 / 5
Rotatable bonds
18
Heavy atoms / rings
48 / 2
Activity summary
IC50 unknown 4.00000000 nM
1 activity record(s) imported
InChIKey
MDYIXOAGDLIRGM-YRCZKMHPSA-N
SMILES
C=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCCC(C)C
Aliases
BDBM50023116 (preferred) (1-{1-[1-Cyclohexylmethyl-2-hydroxy-4-(3-methyl-butylcarbamoyl)-pent-4-enylcarbamoyl]-3-methyl-butylcarbamoyl}-2-phenyl-ethyl)-carbamic acid tert-butyl ester (source_name) BDBM50023116 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P00797 REN
Renin		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50023116 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50023116 Open - 10.1021/jm00394a008 PMID: 3312604
PubChem CID13877796 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCCC(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044462/BDB044462.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044462/BDB044462.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044462/BDB044462.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044462/BDB044462.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044462/BDB044462.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50023116 IC50 4 nM Very high DOI: 10.1021/jm00394a008
PMID: 3312604 		1