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BDBM50327296

E3L052710
Internal ID: BDB052710
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB052710/BDB052710.sdf
Basic Properties
Compound ID
E3L052710
Internal ID
BDB052710
Molecular formula
C36H40Cl2N2O3
Molecular weight
619.633000
Exact mass
618.241598
XLogP
8.0887
TPSA
73.5800
HBA / HBD
4 / 2
Rotatable bonds
14
Heavy atoms / rings
43 / 4
Activity summary
IC50 unknown 0.97000000 nM
2 activity record(s) imported
InChIKey
RBSDEEXLFIWXQU-UHFFFAOYSA-N
SMILES
CC(=O)NCCCc1ccccc1-c1ccc(C(CN)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c(C)c1
Aliases
BDBM50327296 (preferred) N-[3-[2-[4-[1-amino-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]propan-2-yl]-3-methylphenyl]phenyl]propyl]acetamide (source_name) BDBM50327296 (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:BDBM50327296 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50327296 Open - 10.1016/j.bmcl.2010.07.127 PMID: 20728350
PubChem CID52945179 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)NCCCc1ccccc1-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/BDB052710/BDB052710.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052710/BDB052710.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052710/BDB052710.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052710/BDB052710.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052710/BDB052710.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50327296 IC50 0.97 nM Very high DOI: 10.1016/j.bmcl.2010.07.127
PMID: 20728350 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50327296 IC50 131 nM Moderate DOI: 10.1016/j.bmcl.2010.07.127
PMID: 20728350 		1