< Back to small molecule database

BDBM50306285

E3L051679
Internal ID: BDB051679
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB051679/BDB051679.sdf
Basic Properties
Compound ID
E3L051679
Internal ID
BDB051679
Molecular formula
C12H9NO
Molecular weight
183.210000
Exact mass
183.068414
XLogP
2.0832
TPSA
29.1000
HBA / HBD
1 / 1
Rotatable bonds
0
Heavy atoms / rings
14 / 3
Activity summary
IC50 unknown 540.00000000 nM
1 activity record(s) imported
InChIKey
QGJHNXPHHOCUAH-UHFFFAOYSA-N
SMILES
O=C1NCc2cccc3cccc1c23
Aliases
BDBM50306285 (preferred) 3-Azatricyclo[7.3.1.0,5,13]trideca-1(12),5(13),6,8,10-pentaen-2-one (source_name) BDBM50306285 (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:BDBM50306285 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50306285 Open - 10.1016/j.bmcl.2009.12.002 PMID: 20015648
PubChem CID10130246 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NCc2cccc3cccc1c23 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051679/BDB051679.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051679/BDB051679.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051679/BDB051679.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051679/BDB051679.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051679/BDB051679.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50306285 IC50 540 nM Moderate DOI: 10.1016/j.bmcl.2009.12.002
PMID: 20015648 		1