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BDBM50040395

E3L044772
Internal ID: BDB044772
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044772/BDB044772.sdf
Basic Properties
Compound ID
E3L044772
Internal ID
BDB044772
Molecular formula
C29H50NO6P
Molecular weight
539.694000
Exact mass
539.337575
XLogP
5.6031
TPSA
116.0900
HBA / HBD
5 / 4
Rotatable bonds
17
Heavy atoms / rings
37 / 2
Activity summary
IC50 unknown 25.00000000 nM
1 activity record(s) imported
InChIKey
IGATXWPIMVWZBU-KCCLQJLHSA-N
SMILES
CCCC[C@H](OP(=O)(O)CCCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(O)CC(C)C
Aliases
BDBM50040395 (preferred) [(2S)-1-[[(2S,3R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxohexan-2-yl]oxy-(3-phenylpropyl)phosphinic acid (source_name) BDBM50040395 (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:BDBM50040395 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50040395 Open - 10.1021/jm00030a008 PMID: 8120867
PubChem CID44364025 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)C(O)CC(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044772/BDB044772.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044772/BDB044772.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044772/BDB044772.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044772/BDB044772.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044772/BDB044772.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50040395 IC50 25 nM High DOI: 10.1021/jm00030a008
PMID: 8120867 		1