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BDBM50327290

E3L052704
Internal ID: BDB052704
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB052704/BDB052704.sdf
Basic Properties
Compound ID
E3L052704
Internal ID
BDB052704
Molecular formula
C35H37Cl2NO4
Molecular weight
606.590000
Exact mass
605.209964
XLogP
8.1256
TPSA
70.7800
HBA / HBD
5 / 1
Rotatable bonds
13
Heavy atoms / rings
42 / 4
Activity summary
IC50 unknown 0.09000000 nM
2 activity record(s) imported
InChIKey
QQFXOQFROKBYDL-UHFFFAOYSA-N
SMILES
COC(=O)CCc1ccccc1-c1ccc(C(CN)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c(C)c1
Aliases
BDBM50327290 (preferred) Methyl 3-[2-[4-[1-amino-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]propan-2-yl]-3-methylphenyl]phenyl]propanoate (source_name) BDBM50327290 (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:BDBM50327290 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50327290 Open - 10.1016/j.bmcl.2010.07.127 PMID: 20728350
PubChem CID25191744 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)CCc1ccccc1-c1ccc(C(CN)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c(C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052704/BDB052704.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052704/BDB052704.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052704/BDB052704.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052704/BDB052704.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052704/BDB052704.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50327290 IC50 141 nM Moderate DOI: 10.1016/j.bmcl.2010.07.127
PMID: 20728350 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50327290 IC50 0.09 nM Very high DOI: 10.1016/j.bmcl.2010.07.127
PMID: 20728350 		1