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BDBM50327291

E3L052705
Internal ID: BDB052705
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB052705/BDB052705.sdf
Basic Properties
Compound ID
E3L052705
Internal ID
BDB052705
Molecular formula
C36H40Cl2N2O3
Molecular weight
619.633000
Exact mass
618.241599
XLogP
8.0408
TPSA
64.7900
HBA / HBD
4 / 1
Rotatable bonds
13
Heavy atoms / rings
43 / 4
Activity summary
IC50 unknown 31.00000000 nM
2 activity record(s) imported
InChIKey
RQMAZORAJNUJBP-UHFFFAOYSA-N
SMILES
Cc1cc(Cl)c(OCCOc2ccc(CC(CN)c3ccc(-c4ccccc4CCC(=O)N(C)C)cc3C)cc2)c(Cl)c1
Aliases
BDBM50327291 (preferred) 3-[2-[4-[1-amino-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]propan-2-yl]-3-methylphenyl]phenyl]-N,N-dimethylpropanamide (source_name) BDBM50327291 (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:BDBM50327291 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50327291 Open - 10.1016/j.bmcl.2010.07.127 PMID: 20728350
PubChem CID52942783 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(=O)N(C)C)cc3C)cc2)c(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052705/BDB052705.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052705/BDB052705.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052705/BDB052705.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052705/BDB052705.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052705/BDB052705.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50327291 IC50 1111 nM Low DOI: 10.1016/j.bmcl.2010.07.127
PMID: 20728350 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50327291 IC50 31 nM High DOI: 10.1016/j.bmcl.2010.07.127
PMID: 20728350 		1