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BDBM165202

E3L007283
Internal ID: BDB007283
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB007283/BDB007283.sdf
Basic Properties
Compound ID
E3L007283
Internal ID
BDB007283
Molecular formula
C13H8N2O3
Molecular weight
240.218000
Exact mass
240.053492
XLogP
1.7745
TPSA
83.0500
HBA / HBD
3 / 2
Rotatable bonds
1
Heavy atoms / rings
18 / 3
Activity summary
IC50 unknown 1000.00000000 nM
2 activity record(s) imported
InChIKey
FNBQKJSMQWRTEK-UHFFFAOYSA-N
SMILES
O=C(O)c1ccc2c(c1)[nH]c(=O)c1ccncc12
Aliases
BDBM165202 (preferred) 5-Oxo-5,6-dihydrobenzo[c][2,6]naphthyridine-8-carboxylic acid (source_name) BDBM165202 (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:BDBM165202 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM165202 Open - 10.7270/Q20G3HWF; 10.7270/Q21N857Q
PubChem CID57664047 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)c1ccncc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007283/BDB007283.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007283/BDB007283.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007283/BDB007283.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007283/BDB007283.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007283/BDB007283.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM165202 IC50 1000 nM Moderate DOI: 10.7270/Q21N857Q 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM165202 IC50 1000 nM Moderate DOI: 10.7270/Q20G3HWF 1