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BDBM50327293

E3L052707
Internal ID: BDB052707
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB052707/BDB052707.sdf
Basic Properties
Compound ID
E3L052707
Internal ID
BDB052707
Molecular formula
C34H34Cl2N2O2
Molecular weight
573.564000
Exact mass
572.199734
XLogP
8.4762
TPSA
68.2700
HBA / HBD
4 / 1
Rotatable bonds
12
Heavy atoms / rings
40 / 4
Activity summary
IC50 unknown 11.00000000 nM
2 activity record(s) imported
InChIKey
JRZLXZXPAQSKGI-UHFFFAOYSA-N
SMILES
Cc1cc(Cl)c(OCCOc2ccc(CC(CN)c3ccc(-c4ccccc4CCC#N)cc3C)cc2)c(Cl)c1
Aliases
BDBM50327293 (preferred) 3-[4'-(2-Amino-1-{4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]benzyl}ethyl)-3'-methylbiphenyl-2-yl]propanenitrile (source_name) BDBM50327293 (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:BDBM50327293 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50327293 Open - 10.1016/j.bmcl.2010.07.127 PMID: 20728350
PubChem CID52949494 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Cl)c(OCCOc2ccc(CC(CN)c3ccc(-c4ccccc4CCC#N)cc3C)cc2)c(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052707/BDB052707.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052707/BDB052707.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052707/BDB052707.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052707/BDB052707.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052707/BDB052707.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50327293 IC50 11 nM High DOI: 10.1016/j.bmcl.2010.07.127
PMID: 20728350 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50327293 IC50 544 nM Moderate DOI: 10.1016/j.bmcl.2010.07.127
PMID: 20728350 		1