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BDBM50305448

E3L051571
Internal ID: BDB051571
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB051571/BDB051571.sdf
Basic Properties
Compound ID
E3L051571
Internal ID
BDB051571
Molecular formula
C29H48ClN5O3
Molecular weight
550.188000
Exact mass
549.344568
XLogP
4.5590
TPSA
96.9400
HBA / HBD
4 / 4
Rotatable bonds
11
Heavy atoms / rings
38 / 3
Activity summary
IC50 unknown 2260.00000000 nM
1 activity record(s) imported
InChIKey
MJWUGORTTNQXSE-DOBADDLBSA-N
SMILES
CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCNC(=O)N(C)C)c2cccc(Cl)c2)C1
Aliases
BDBM50305448 (preferred) (R)-3-((S)-1-(3-chlorophenyl)-4-(3,3-dimethylureido)-1-hydroxybutyl)-N-((S)-1-cyclohexyl-3-(methylamino)propan-2-yl)piperidine-1-carboxamide (source_name) BDBM50305448 (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:BDBM50305448 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50305448 Open - 10.1016/j.bmcl.2009.11.066 PMID: 19959358
PubChem CID46225013 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCNC(=O)N(C)C)c2cccc(Cl)c2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051571/BDB051571.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051571/BDB051571.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051571/BDB051571.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051571/BDB051571.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051571/BDB051571.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50305448 IC50 2260 nM Low DOI: 10.1016/j.bmcl.2009.11.066
PMID: 19959358 		1