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BDBM50154748

E3L046983
Internal ID: BDB046983
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046983/BDB046983.sdf
Basic Properties
Compound ID
E3L046983
Internal ID
BDB046983
Molecular formula
C13H12N2O3
Molecular weight
244.250000
Exact mass
244.084792
XLogP
1.1713
TPSA
60.3300
HBA / HBD
3 / 1
Rotatable bonds
1
Heavy atoms / rings
18 / 3
Activity summary
Ki unknown 900.00000000 nM
1 activity record(s) imported
InChIKey
NGVZGFUCFGAGQB-UHFFFAOYSA-N
SMILES
COC(=O)c1cn2c3c(cccc13)C(=O)NCC2
Aliases
BDBM50154748 (preferred) Methyl 9-oxo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-3-carboxylate (source_name) BDBM50154748 (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:BDBM50154748 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50154748 Open - 10.1021/jm030513r PMID: 15481984
PubChem CID11230287 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1cn2c3c(cccc13)C(=O)NCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046983/BDB046983.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046983/BDB046983.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046983/BDB046983.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046983/BDB046983.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046983/BDB046983.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50154748 Ki 900 nM Moderate DOI: 10.1021/jm030513r
PMID: 15481984 		1