< Back to small molecule database

BDBM50409612

E3L055350
Internal ID: BDB055350
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB055350/BDB055350.sdf
Basic Properties
Compound ID
E3L055350
Internal ID
BDB055350
Molecular formula
C19H18N2O
Molecular weight
290.366000
Exact mass
290.141913
XLogP
3.4734
TPSA
25.2400
HBA / HBD
1 / 0
Rotatable bonds
1
Heavy atoms / rings
22 / 4
Activity summary
Ki > 10000.00000000 nM
1 activity record(s) imported
InChIKey
JBBHEUQXGHYOGK-UHFFFAOYSA-N
SMILES
CN1CCc2c(-c3ccccc3)n(C)c3cccc(c23)C1=O
Aliases
BDBM50409612 (preferred) 3,10-Dimethyl-2-phenyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (source_name) BDBM50409612 (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:BDBM50409612 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50409612 Open - 10.1021/jm020259n PMID: 12408707
PubChem CID11044477 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCc2c(-c3ccccc3)n(C)c3cccc(c23)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055350/BDB055350.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055350/BDB055350.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055350/BDB055350.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055350/BDB055350.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055350/BDB055350.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50409612 Ki >10000 nM Low DOI: 10.1021/jm020259n
PMID: 12408707 		1