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BDBM50311796

E3L051924
Internal ID: BDB051924
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB051924/BDB051924.sdf
Basic Properties
Compound ID
E3L051924
Internal ID
BDB051924
Molecular formula
C33H33Cl3F2N2O2
Molecular weight
633.994000
Exact mass
632.157568
XLogP
8.5108
TPSA
41.5700
HBA / HBD
3 / 1
Rotatable bonds
10
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 31.00000000 nM
2 activity record(s) imported
InChIKey
NHKGQZOIJVMGNE-UHFFFAOYSA-N
SMILES
CC1(C)CNCC(C(=O)N(Cc2cccc(Cl)c2Cl)C2CC2)=C1c1ccc(CCCOc2c(F)ccc(F)c2Cl)cc1
Aliases
BDBM50311796 (preferred) 4-(4-(3-(2-chloro-3,6-difluorophenoxy)propyl)phenyl)-N-cyclopropyl-N-(2,3-dichlorobenzyl)-5,5-dimethyl-1,2,5,6-tetrahydropyridine-3-carboxamide (source_name) BDBM50311796 (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:BDBM50311796 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50311796 Open - 10.1016/j.bmcl.2009.09.104 PMID: 19853442
PubChem CID46880061 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)CNCC(C(=O)N(Cc2cccc(Cl)c2Cl)C2CC2)=C1c1ccc(CCCOc2c(F)ccc(F)c2Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051924/BDB051924.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051924/BDB051924.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051924/BDB051924.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051924/BDB051924.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051924/BDB051924.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50311796 IC50 31 nM High DOI: 10.1016/j.bmcl.2009.09.104
PMID: 19853442 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50311796 IC50 2000 nM Low DOI: 10.1016/j.bmcl.2009.09.104
PMID: 19853442 		1