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BDBM50327281

E3L052695
Internal ID: BDB052695
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB052695/BDB052695.sdf
Basic Properties
Compound ID
E3L052695
Internal ID
BDB052695
Molecular formula
C31H30Cl3NO3
Molecular weight
570.944000
Exact mass
569.129127
XLogP
8.3736
TPSA
53.7100
HBA / HBD
4 / 1
Rotatable bonds
11
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 48.00000000 nM
2 activity record(s) imported
InChIKey
RIINYUGVNAMTRL-UHFFFAOYSA-N
SMILES
COc1cc(-c2ccccc2Cl)ccc1C(CN)Cc1ccc(OCCOc2c(Cl)cc(C)cc2Cl)cc1
Aliases
BDBM50327281 (preferred) 2-[4-(2-Chlorophenyl)-2-methoxyphenyl]-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]propan-1-amine (source_name) BDBM50327281 (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:BDBM50327281 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50327281 Open - 10.1016/j.bmcl.2010.07.127 PMID: 20728350
PubChem CID25191743 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(-c2ccccc2Cl)ccc1C(CN)Cc1ccc(OCCOc2c(Cl)cc(C)cc2Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052695/BDB052695.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052695/BDB052695.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052695/BDB052695.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052695/BDB052695.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052695/BDB052695.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50327281 IC50 48 nM High DOI: 10.1016/j.bmcl.2010.07.127
PMID: 20728350 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50327281 IC50 3622 nM Low DOI: 10.1016/j.bmcl.2010.07.127
PMID: 20728350 		1