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BDBM50306286

E3L051680
Internal ID: BDB051680
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB051680/BDB051680.sdf
Basic Properties
Compound ID
E3L051680
Internal ID
BDB051680
Molecular formula
C11H12N2O
Molecular weight
188.230000
Exact mass
188.094963
XLogP
0.6168
TPSA
41.1300
HBA / HBD
2 / 2
Rotatable bonds
0
Heavy atoms / rings
14 / 3
Activity summary
IC50 unknown 140.00000000 nM
1 activity record(s) imported
InChIKey
STFMKRBMUMYLTM-UHFFFAOYSA-N
SMILES
O=C1NCC2NCCc3cccc1c32
Aliases
BDBM50306286 (preferred) 1,2,3,8,9,9a-hexahydro-7H-benzo[de]-1,7-naphthyridin-7-one (source_name) BDBM50306286 (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:BDBM50306286 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50306286 Open - 10.1016/j.bmcl.2009.12.002 PMID: 20015648
PubChem CID25143886 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NCC2NCCc3cccc1c32 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051680/BDB051680.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051680/BDB051680.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051680/BDB051680.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051680/BDB051680.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051680/BDB051680.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50306286 IC50 140 nM Moderate DOI: 10.1016/j.bmcl.2009.12.002
PMID: 20015648 		1