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BDBM50040386

E3L044763
Internal ID: BDB044763
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044763/BDB044763.sdf
Basic Properties
Compound ID
E3L044763
Internal ID
BDB044763
Molecular formula
C34H59N2O6P
Molecular weight
622.828000
Exact mass
622.411074
XLogP
7.1828
TPSA
113.9600
HBA / HBD
6 / 3
Rotatable bonds
22
Heavy atoms / rings
43 / 2
Activity summary
IC50 unknown 15.00000000 nM
2 activity record(s) imported
InChIKey
SVELIFIDZRDCNX-WVPWFCJLSA-N
SMILES
CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)OP(=O)(CCCc1ccccc1)OCC
Aliases
BDBM50040386 (preferred) (3-Phenyl-propyl)-phosphonic acid (S)-1-((1S,2S,4R)-4-butylcarbamoyl-1-cyclohexylmethyl-2-hydroxy-pentylcarbamoyl)-pentyl ester ethyl ester (source_name) BDBM50040386 (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:BDBM50040386 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50040386 Open - 10.1021/jm00030a008 PMID: 8120867
PubChem CID9895340 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)OP(=O)(CCCc1ccccc1)OCC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044763/BDB044763.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044763/BDB044763.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044763/BDB044763.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044763/BDB044763.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044763/BDB044763.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50040386 IC50 15 nM High DOI: 10.1021/jm00030a008
PMID: 8120867 		2 source records