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BDBM50040387

E3L044764
Internal ID: BDB044764
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044764/BDB044764.sdf
Basic Properties
Compound ID
E3L044764
Internal ID
BDB044764
Molecular formula
C31H47N2O5PS
Molecular weight
590.767000
Exact mass
590.294330
XLogP
6.7735
TPSA
108.7500
HBA / HBD
6 / 3
Rotatable bonds
18
Heavy atoms / rings
40 / 3
Activity summary
IC50 unknown 115.00000000 nM
1 activity record(s) imported
InChIKey
YZBOMOUHKKEBDP-AWCRTANDSA-N
SMILES
CCCC[C@H](OP(=O)(O)CCCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1ccccn1
Aliases
BDBM50040387 (preferred) [(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-pyridin-2-ylsulfanylpentan-2-yl]amino]-1-oxohexan-2-yl]oxy-(3-phenylpropyl)phosphinic acid (source_name) BDBM50040387 (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:BDBM50040387 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50040387 Open - 10.1021/jm00030a008 PMID: 8120867
PubChem CID44364072 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC[C@H](OP(=O)(O)CCCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1ccccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044764/BDB044764.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044764/BDB044764.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044764/BDB044764.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044764/BDB044764.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044764/BDB044764.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50040387 IC50 115 nM Moderate DOI: 10.1021/jm00030a008
PMID: 8120867 		1