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BDBM50328863

E3L052773
Internal ID: BDB052773
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB052773/BDB052773.sdf
Basic Properties
Compound ID
E3L052773
Internal ID
BDB052773
Molecular formula
C35H39Cl3N2O4
Molecular weight
658.066000
Exact mass
656.197541
XLogP
7.9301
TPSA
60.0300
HBA / HBD
5 / 1
Rotatable bonds
14
Heavy atoms / rings
44 / 5
Activity summary
IC50 unknown 27.00000000 nM
2 activity record(s) imported
InChIKey
JQBFVGQINSZSAW-UHFFFAOYSA-N
SMILES
COCCCc1ccc(Cl)c(CN(C(=O)C2=C(c3ccc(OCCOc4c(Cl)cc(C)cc4Cl)cc3)CCNC2)C2CC2)c1
Aliases
BDBM50328863 (preferred) N-(2-chloro-5-(3-methoxypropyl)benzyl)-N-cyclopropyl-4-(4-(2-(2,6-dichloro-4-methylphenoxy)ethoxy)phenyl)-1,2,5,6-tetrahydropyridine-3-carboxamide (source_name) BDBM50328863 (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:BDBM50328863 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50328863 Open - 10.1016/j.bmcl.2010.08.086 PMID: 20843686
PubChem CID52949146 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCc1ccc(Cl)c(CN(C(=O)C2=C(c3ccc(OCCOc4c(Cl)cc(C)cc4Cl)cc3)CCNC2)C2CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052773/BDB052773.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052773/BDB052773.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052773/BDB052773.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052773/BDB052773.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052773/BDB052773.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50328863 IC50 27 nM High DOI: 10.1016/j.bmcl.2010.08.086
PMID: 20843686 		2 source records