< Back to small molecule database

BDBM165203

E3L007284
Internal ID: BDB007284
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB007284/BDB007284.sdf
Basic Properties
Compound ID
E3L007284
Internal ID
BDB007284
Molecular formula
C14H10N2O3
Molecular weight
254.245000
Exact mass
254.069142
XLogP
1.8629
TPSA
72.0500
HBA / HBD
4 / 1
Rotatable bonds
1
Heavy atoms / rings
19 / 3
Activity summary
IC50 unknown 800.00000000 nM
2 activity record(s) imported
InChIKey
OKXJYDKHLBHDPH-UHFFFAOYSA-N
SMILES
COC(=O)c1ccc2c(c1)[nH]c(=O)c1ccncc12
Aliases
BDBM165203 (preferred) Methyl 5-oxo-5,6-dihydrobenzo[c][2,6]naphthyridine-8-carboxylate (source_name) BDBM165203 (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:BDBM165203 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM165203 Open - 10.7270/Q20G3HWF; 10.7270/Q21N857Q
PubChem CID50942139 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1ccc2c(c1)[nH]c(=O)c1ccncc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007284/BDB007284.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007284/BDB007284.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007284/BDB007284.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007284/BDB007284.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007284/BDB007284.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM165203 IC50 800 nM Moderate DOI: 10.7270/Q21N857Q 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM165203 IC50 800 nM Moderate DOI: 10.7270/Q20G3HWF 1