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BDBM50029592

E3L044657
Internal ID: BDB044657
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044657/BDB044657.sdf
Basic Properties
Compound ID
E3L044657
Internal ID
BDB044657
Molecular formula
C32H55N4O7P
Molecular weight
638.787000
Exact mass
638.380837
XLogP
4.0234
TPSA
169.0800
HBA / HBD
8 / 5
Rotatable bonds
20
Heavy atoms / rings
44 / 2
Activity summary
IC50 unknown 31.00000000 nM
1 activity record(s) imported
InChIKey
FGQGIKICSVWTEY-OAJQQGRKSA-N
SMILES
COP(=O)(OC)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCN
Aliases
BDBM50029592 (preferred) (2S)-2-[[(2S)-2-(6-aminohexanoylamino)-3-phenylpropanoyl]amino]-N-[(1S,2S)-3-cyclohexyl-1-dimethoxyphosphoryl-1-hydroxypropan-2-yl]-4-methylpentanamide (source_name) BDBM50029592 (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:BDBM50029592 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50029592 Open - 10.1021/jm00022a022 PMID: 7473584
PubChem CID10770392 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COP(=O)(OC)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCN keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044657/BDB044657.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044657/BDB044657.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044657/BDB044657.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044657/BDB044657.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044657/BDB044657.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50029592 IC50 31 nM High DOI: 10.1021/jm00022a022
PMID: 7473584 		1