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BDBM50328853

E3L052763
Internal ID: BDB052763
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB052763/BDB052763.sdf
Basic Properties
Compound ID
E3L052763
Internal ID
BDB052763
Molecular formula
C35H41Cl3N2O4
Molecular weight
660.082000
Exact mass
658.213191
XLogP
7.8763
TPSA
60.0300
HBA / HBD
5 / 1
Rotatable bonds
14
Heavy atoms / rings
44 / 5
Activity summary
IC50 unknown 0.22000000 nM
4 activity record(s) imported
InChIKey
RDCUZWVELSAOBC-IHLOFXLRSA-N
SMILES
COCCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
Aliases
BDBM50328853 (preferred) (3r,4s)-N-[2-Chloro-5-(3-Methoxypropyl)benzyl]-N-Cyclopropyl-4-{4-[2-(2,6-Dichloro-4-Methylphenoxy)ethoxy]phenyl}piperidine-3-Carboxamide (source_name) BDBM50328853 (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:BDBM50328853 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50328853 Open - 10.1016/j.bmcl.2010.08.086; 10.1016/j.bmcl.2010.08.087 PMID: 20843686; 20843690
PubChem CID12001783 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052763/BDB052763.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052763/BDB052763.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052763/BDB052763.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052763/BDB052763.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052763/BDB052763.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50328853 IC50 0.33 nM Very high DOI: 10.1016/j.bmcl.2010.08.087
PMID: 20843690 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50328853 IC50 0.22 nM Very high DOI: 10.1016/j.bmcl.2010.08.086
PMID: 20843686 		2 source records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50328853 IC50 12 nM High DOI: 10.1016/j.bmcl.2010.08.087
PMID: 20843690 		1