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BDBM50023112

E3L044458
Internal ID: BDB044458
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044458/BDB044458.sdf
Basic Properties
Compound ID
E3L044458
Internal ID
BDB044458
Molecular formula
C40H64N6O7
Molecular weight
740.987000
Exact mass
740.483648
XLogP
4.3286
TPSA
194.7700
HBA / HBD
8 / 7
Rotatable bonds
19
Heavy atoms / rings
53 / 3
Activity summary
IC50 unknown 30.00000000 nM
1 activity record(s) imported
InChIKey
HRIIFGLGUOOICO-IKKRJENISA-N
SMILES
CC(C)CNC(=O)[C@](O)(CC(C)C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Aliases
BDBM50023112 (preferred) BDBM50023112 (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:BDBM50023112 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50023112 Open - 10.1021/jm00394a008 PMID: 3312604
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CNC(=O)[C@](O)(CC(C)C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044458/BDB044458.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044458/BDB044458.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044458/BDB044458.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044458/BDB044458.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044458/BDB044458.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50023112 IC50 30 nM High DOI: 10.1021/jm00394a008
PMID: 3312604 		1