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BDBM50173083

E3L047425
Internal ID: BDB047425
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB047425/BDB047425.sdf
Basic Properties
Compound ID
E3L047425
Internal ID
BDB047425
Molecular formula
C30H32ClF3N2O5
Molecular weight
593.042000
Exact mass
592.195184
XLogP
5.8747
TPSA
69.2600
HBA / HBD
6 / 1
Rotatable bonds
13
Heavy atoms / rings
41 / 4
Activity summary
IC50 unknown 594.00000000 nM
1 activity record(s) imported
InChIKey
BCCRJSQTEBENFE-DEOSSOPVSA-N
SMILES
COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@H]2COCc2ccc(Cl)c(C(F)(F)F)c2)cc1
Aliases
BDBM50173083 (preferred) (S)-6-(4-Chloro-3-trifluoromethyl-benzyloxymethyl)-1-{4-[3-(2-methoxy-benzyloxy)-propoxy]-phenyl}-piperazin-2-one (source_name) BDBM50173083 (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:BDBM50173083 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50173083 Open - 10.1016/j.bmcl.2005.07.063 PMID: 16143527
PubChem CID44402918 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@H]2COCc2ccc(Cl)c(C(F)(F)F)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047425/BDB047425.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047425/BDB047425.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047425/BDB047425.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047425/BDB047425.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047425/BDB047425.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50173083 IC50 594 nM Moderate DOI: 10.1016/j.bmcl.2005.07.063
PMID: 16143527 		1