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BDBM50040382

E3L044759
Internal ID: BDB044759
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044759/BDB044759.sdf
Basic Properties
Compound ID
E3L044759
Internal ID
BDB044759
Molecular formula
C32H55N2O6P
Molecular weight
594.774000
Exact mass
594.379774
XLogP
6.1386
TPSA
124.9600
HBA / HBD
5 / 4
Rotatable bonds
20
Heavy atoms / rings
41 / 2
Activity summary
IC50 unknown 4.80000000 nM
1 activity record(s) imported
InChIKey
MIHZWSQPXITQHW-XHDJHXHHSA-N
SMILES
CCCCNC(=O)[C@@H](C)C[C@@H](O)[C@@H](CC1CCCCC1)NC(=O)[C@H](CCCC)OP(=O)(O)CCCc1ccccc1
Aliases
BDBM50040382 (preferred) [(2S)-1-[[(2R,3R,5S)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxohexan-2-yl]oxy-(3-phenylpropyl)phosphinic acid (source_name) BDBM50040382 (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:BDBM50040382 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50040382 Open - 10.1021/jm00030a008 PMID: 8120867
PubChem CID44364011 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)(O)CCCc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044759/BDB044759.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044759/BDB044759.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044759/BDB044759.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044759/BDB044759.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044759/BDB044759.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50040382 IC50 4.8 nM Very high DOI: 10.1021/jm00030a008
PMID: 8120867 		1