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BDBM27499

E3L001006
Internal ID: BDB001006
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB001006/BDB001006.sdf
Basic Properties
Compound ID
E3L001006
Internal ID
BDB001006
Molecular formula
C15H11NO2
Molecular weight
237.258000
Exact mass
237.078979
XLogP
2.6676
TPSA
38.3300
HBA / HBD
2 / 1
Rotatable bonds
0
Heavy atoms / rings
18 / 4
Activity summary
IC50 unknown 83.00000000 nM
1 activity record(s) imported
InChIKey
ZRUZRVJWCFFMMF-UHFFFAOYSA-N
SMILES
O=C1NCC2c3ccccc3Oc3cccc1c32
Aliases
BDBM27499 (preferred) 1,11b-Dihydro-[2h]benzopyrano[4,3,2-de]isoquinolin-3-one (source_name) BDBM27499 (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:BDBM27499 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27499 Open - 10.1124/mol.108.048751 PMID: 18809672
PubChem CID9881187 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NCC2c3ccccc3Oc3cccc1c32 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001006/BDB001006.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001006/BDB001006.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001006/BDB001006.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001006/BDB001006.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001006/BDB001006.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27499 IC50 83 nM High DOI: 10.1124/mol.108.048751
PMID: 18809672 		1