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BDBM50311802

E3L051930
Internal ID: BDB051930
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB051930/BDB051930.sdf
Basic Properties
Compound ID
E3L051930
Internal ID
BDB051930
Molecular formula
C31H27Cl3F4N2O2
Molecular weight
641.920000
Exact mass
640.107424
XLogP
8.1199
TPSA
41.5700
HBA / HBD
3 / 1
Rotatable bonds
10
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 800.00000000 nM
1 activity record(s) imported
InChIKey
KZRLJNKWCZPQKO-UHFFFAOYSA-N
SMILES
O=C(C1=C(c2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)C(F)(F)CNC1)N(Cc1cccc(Cl)c1Cl)C1CC1
Aliases
BDBM50311802 (preferred) 4-(4-(3-(2-chloro-3,6-difluorophenoxy)propyl)phenyl)-N-cyclopropyl-N-(2,3-dichlorobenzyl)-5,5-difluoro-1,2,5,6-tetrahydropyridine-3-carboxamide (source_name) BDBM50311802 (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:BDBM50311802 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50311802 Open - 10.1016/j.bmcl.2009.09.104 PMID: 19853442
PubChem CID11365730 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(C1=C(c2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)C(F)(F)CNC1)N(Cc1cccc(Cl)c1Cl)C1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051930/BDB051930.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051930/BDB051930.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051930/BDB051930.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051930/BDB051930.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051930/BDB051930.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50311802 IC50 800 nM Moderate DOI: 10.1016/j.bmcl.2009.09.104
PMID: 19853442 		1