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BDBM50040385

E3L044762
Internal ID: BDB044762
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044762/BDB044762.sdf
Basic Properties
Compound ID
E3L044762
Internal ID
BDB044762
Molecular formula
C30H52NO6P
Molecular weight
553.721000
Exact mass
553.353225
XLogP
6.2572
TPSA
105.0900
HBA / HBD
6 / 3
Rotatable bonds
18
Heavy atoms / rings
38 / 2
Activity summary
IC50 unknown 130.00000000 nM
2 activity record(s) imported
InChIKey
ZAFVVQFOQPAICY-SHYMYUJTSA-N
SMILES
CCC[C@@H](OP(=O)(CCCc1ccccc1)OCC)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
Aliases
BDBM50040385 (preferred) (3-Phenyl-propyl)-phosphonic acid (R)-1-((1S,2R,3S)-1-cyclohexylmethyl-2,3-dihydroxy-5-methyl-hexylcarbamoyl)-butyl ester ethyl ester (source_name) BDBM50040385 (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:BDBM50040385 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50040385 Open - 10.1021/jm00030a008 PMID: 8120867
PubChem CID44364013 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC[C@@H](OP(=O)(CCCc1ccccc1)OCC)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044762/BDB044762.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044762/BDB044762.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044762/BDB044762.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044762/BDB044762.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044762/BDB044762.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50040385 IC50 130 nM Moderate DOI: 10.1021/jm00030a008
PMID: 8120867 		2 source records