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BDBM50305443

E3L051566
Internal ID: BDB051566
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB051566/BDB051566.sdf
Basic Properties
Compound ID
E3L051566
Internal ID
BDB051566
Molecular formula
C30H49ClN4O3
Molecular weight
549.200000
Exact mass
548.349319
XLogP
5.2041
TPSA
93.7000
HBA / HBD
4 / 4
Rotatable bonds
13
Heavy atoms / rings
38 / 3
Activity summary
IC50 unknown 57.00000000 nM
1 activity record(s) imported
InChIKey
YYHKUVHOQVCOGJ-JUFIIOIISA-N
SMILES
CCCC(=O)NCCC[C@@](O)(c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)N[C@H](CNC)CC2CCCCC2)C1
Aliases
BDBM50305443 (preferred) (R)-3-((S)-4-butyramido-1-(3-chlorophenyl)-1-hydroxybutyl)-N-((S)-1-cyclohexyl-3-(methylamino)propan-2-yl)piperidine-1-carboxamide (source_name) BDBM50305443 (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:BDBM50305443 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50305443 Open - 10.1016/j.bmcl.2009.11.066 PMID: 19959358
PubChem CID46225072 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC(=O)NCCC[C@@](O)(c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)N[C@H](CNC)CC2CCCCC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051566/BDB051566.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051566/BDB051566.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051566/BDB051566.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051566/BDB051566.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051566/BDB051566.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50305443 IC50 57 nM High DOI: 10.1016/j.bmcl.2009.11.066
PMID: 19959358 		1