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BDBM50006140

E3L043331
Internal ID: BDB043331
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043331/BDB043331.sdf
Basic Properties
Compound ID
E3L043331
Internal ID
BDB043331
Molecular formula
C37H60N2O6
Molecular weight
628.895000
Exact mass
628.445138
XLogP
5.5898
TPSA
108.3300
HBA / HBD
6 / 3
Rotatable bonds
19
Heavy atoms / rings
45 / 3
Activity summary
IC50 unknown 160.00000000 nM
1 activity record(s) imported
InChIKey
AMQZJHQSASWTKL-PRTBYXSSSA-N
SMILES
C=CCOC1CCN(C(=O)[C@H](Cc2ccccc2)O[C@@H](CCCC)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)CC1
Aliases
BDBM50006140 (preferred) (2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-[(2S)-1-oxo-3-phenyl-1-(4-prop-2-enoxypiperidin-1-yl)propan-2-yl]oxyhexanamide (source_name) BDBM50006140 (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:BDBM50006140 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50006140 Open - 10.1021/jm00088a006 PMID: 1588554
PubChem CID15172791 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CCOC1CCN(C(=O)[C@H](Cc2ccccc2)O[C@@H](CCCC)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043331/BDB043331.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043331/BDB043331.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043331/BDB043331.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043331/BDB043331.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043331/BDB043331.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50006140 IC50 160 nM Moderate DOI: 10.1021/jm00088a006
PMID: 1588554 		1