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BDBM50014032

E3L043788
Internal ID: BDB043788
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043788/BDB043788.sdf
Basic Properties
Compound ID
E3L043788
Internal ID
BDB043788
Molecular formula
C29H47N3O7
Molecular weight
549.709000
Exact mass
549.341401
XLogP
2.7413
TPSA
154.0600
HBA / HBD
6 / 5
Rotatable bonds
18
Heavy atoms / rings
39 / 1
Activity summary
IC50 unknown 20.00000000 nM
1 activity record(s) imported
InChIKey
SPCYENRBXNWACH-FOSRWPIOSA-N
SMILES
CC[C@@H](C)CNC(=O)[C@@H](CC(O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)O)NC(=O)COc1ccccc1)C(C)C
Aliases
BDBM50014032 (preferred) (3R)-4-[[(4S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2R)-2-methylbutyl]carbamoyl]nonan-4-yl]amino]-4-oxo-3-[(2-phenoxyacetyl)amino]butanoic acid (source_name) BDBM50014032 (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:BDBM50014032 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50014032 Open - 10.1021/jm00167a009 PMID: 2184238
PubChem CID44276584 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](C)CNC(=O)[C@@H](CC(O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)O)NC(=O)COc1ccccc1)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043788/BDB043788.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043788/BDB043788.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043788/BDB043788.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043788/BDB043788.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043788/BDB043788.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50014032 IC50 20 nM High DOI: 10.1021/jm00167a009
PMID: 2184238 		1