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BDBM50329049

E3L052850
Internal ID: BDB052850
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB052850/BDB052850.sdf
Basic Properties
Compound ID
E3L052850
Internal ID
BDB052850
Molecular formula
C26H25N3O2
Molecular weight
411.505000
Exact mass
411.194677
XLogP
4.8567
TPSA
46.5000
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 6460.00000000 nM
1 activity record(s) imported
InChIKey
GSIZMJLYFZTHCQ-UHFFFAOYSA-N
SMILES
CC1CN(C(=O)c2c(Oc3ccccc3)n(-c3ccccc3)c3ccccc23)CCN1
Aliases
BDBM50329049 (preferred) rac-(3-methylpiperazin-1-yl)(2-phenoxy-1-phenyl-1H-indol-3-yl)methanone (source_name) BDBM50329049 (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:BDBM50329049 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50329049 Open - 10.1016/j.bmcl.2010.08.092 PMID: 20850300
PubChem CID52947015 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1CN(C(=O)c2c(Oc3ccccc3)n(-c3ccccc3)c3ccccc23)CCN1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052850/BDB052850.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052850/BDB052850.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052850/BDB052850.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052850/BDB052850.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052850/BDB052850.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50329049 IC50 6460 nM Low DOI: 10.1016/j.bmcl.2010.08.092
PMID: 20850300 		1