< Back to small molecule database

BDBM50327292

E3L052706
Internal ID: BDB052706
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB052706/BDB052706.sdf
Basic Properties
Compound ID
E3L052706
Internal ID
BDB052706
Molecular formula
C34H36Cl2N2O4
Molecular weight
607.578000
Exact mass
606.205213
XLogP
7.6578
TPSA
96.8000
HBA / HBD
5 / 2
Rotatable bonds
13
Heavy atoms / rings
42 / 4
Activity summary
IC50 unknown 1.00000000 nM
2 activity record(s) imported
InChIKey
GFHPIXQQVBFKDB-UHFFFAOYSA-N
SMILES
Cc1cc(Cl)c(OCCOc2ccc(CC(CN)c3ccc(-c4ccccc4CCOC(N)=O)cc3C)cc2)c(Cl)c1
Aliases
BDBM50327292 (preferred) 2-[2-[4-[1-Amino-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]propan-2-yl]-3-methylphenyl]phenyl]ethyl carbamate (source_name) BDBM50327292 (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:BDBM50327292 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50327292 Open - 10.1016/j.bmcl.2010.07.127 PMID: 20728350
PubChem CID52950051 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(-c4ccccc4CCOC(N)=O)cc3C)cc2)c(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052706/BDB052706.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052706/BDB052706.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052706/BDB052706.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052706/BDB052706.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052706/BDB052706.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50327292 IC50 103 nM Moderate DOI: 10.1016/j.bmcl.2010.07.127
PMID: 20728350 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50327292 IC50 1 nM Very high DOI: 10.1016/j.bmcl.2010.07.127
PMID: 20728350 		1