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BDBM50154758

E3L046993
Internal ID: BDB046993
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046993/BDB046993.sdf
Basic Properties
Compound ID
E3L046993
Internal ID
BDB046993
Molecular formula
C19H18N2O
Molecular weight
290.366000
Exact mass
290.141913
XLogP
3.1699
TPSA
34.0300
HBA / HBD
1 / 1
Rotatable bonds
3
Heavy atoms / rings
22 / 4
Activity summary
Ki unknown 27.00000000 nM
1 activity record(s) imported
InChIKey
UCEXQJSYUUWTQU-UHFFFAOYSA-N
SMILES
O=C1NCCn2c(CCc3ccccc3)cc3cccc1c32
Aliases
BDBM50154758 (preferred) 6-Phenethyl-3,4-dihydro-2H-[1,4]diazepino[6,7,1-hi]indol-1-one (source_name) BDBM50154758 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P09874 PARP1;ADPRT;PPOL
Poly [ADP-ribose] polymerase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50154758 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50154758 Open - 10.1021/jm030513r PMID: 15481984
PubChem CID11231597 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NCCn2c(CCc3ccccc3)cc3cccc1c32 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046993/BDB046993.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046993/BDB046993.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046993/BDB046993.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046993/BDB046993.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046993/BDB046993.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50154758 Ki 27 nM High DOI: 10.1021/jm030513r
PMID: 15481984 		1