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5,6-Dihydro-6-oxophenanthridine-3-carboxylic acid

E3L007279
Internal ID: BDB007279
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB007279/BDB007279.sdf
Basic Properties
Compound ID
E3L007279
Internal ID
BDB007279
Molecular formula
C14H9NO3
Molecular weight
239.230000
Exact mass
239.058243
XLogP
2.3795
TPSA
70.1600
HBA / HBD
2 / 2
Rotatable bonds
1
Heavy atoms / rings
18 / 3
Activity summary
IC50 unknown 70.00000000 nM
2 activity record(s) imported
InChIKey
QCZYYHNRVZRTGW-UHFFFAOYSA-N
SMILES
O=C(O)c1ccc2c(c1)[nH]c(=O)c1ccccc12
Aliases
BDBM165198 (preferred) 5,6-Dihydro-6-oxophenanthridine-3-carboxylic acid (source_name) BDBM165198 (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:BDBM165198 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM165198 Open - 10.7270/Q20G3HWF; 10.7270/Q21N857Q
PubChem CID217664 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccc2c(c1)[nH]c(=O)c1ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007279/BDB007279.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007279/BDB007279.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007279/BDB007279.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007279/BDB007279.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007279/BDB007279.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM165198 IC50 70 nM High DOI: 10.7270/Q21N857Q 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM165198 IC50 70 nM High DOI: 10.7270/Q20G3HWF 1