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BDBM50305451

E3L051574
Internal ID: BDB051574
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB051574/BDB051574.sdf
Basic Properties
Compound ID
E3L051574
Internal ID
BDB051574
Molecular formula
C29H47ClN4O4
Molecular weight
551.172000
Exact mass
550.328584
XLogP
5.0339
TPSA
102.9300
HBA / HBD
5 / 4
Rotatable bonds
12
Heavy atoms / rings
38 / 3
Activity summary
IC50 unknown 14.00000000 nM
2 activity record(s) imported
InChIKey
JZUJHAROVBBJDH-DOBADDLBSA-N
SMILES
CCOC(=O)NCCC[C@@](O)(c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)N[C@H](CNC)CC2CCCCC2)C1
Aliases
BDBM50305451 (preferred) ethyl (S)-4-(3-chlorophenyl)-4-((R)-1-((S)-1-cyclohexyl-3-(methylamino)propan-2-ylcarbamoyl)piperidin-3-yl)-4-hydroxybutylcarbamate (source_name) BDBM50305451 (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:BDBM50305451 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50305451 Open - 10.1016/j.bmcl.2009.11.066 PMID: 19959358
PubChem CID46224980 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=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/BDB051574/BDB051574.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051574/BDB051574.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051574/BDB051574.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051574/BDB051574.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051574/BDB051574.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50305451 IC50 170 nM Moderate DOI: 10.1016/j.bmcl.2009.11.066
PMID: 19959358 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50305451 IC50 14 nM High DOI: 10.1016/j.bmcl.2009.11.066
PMID: 19959358 		1