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BDBM50093362

E3L045571
Internal ID: BDB045571
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045571/BDB045571.sdf
Basic Properties
Compound ID
E3L045571
Internal ID
BDB045571
Molecular formula
C16H15N3O3
Molecular weight
297.314000
Exact mass
297.111341
XLogP
2.3460
TPSA
90.2300
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
22 / 3
Activity summary
Ki unknown 5.40000000 nM
1 activity record(s) imported
InChIKey
FAJQQNNFUXNRRC-UHFFFAOYSA-N
SMILES
COc1ccc(-c2nc3c(C(N)=O)cccc3[nH]2)cc1OC
Aliases
BDBM50093362 (preferred) 2-(3,4-Dimethoxy-phenyl)-1H-benzoimidazole-4-carboxylic acid amide (source_name) BDBM50093362 (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:BDBM50093362 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50093362 Open - 10.1021/jm000950v PMID: 11063605
PubChem CID10827834 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2nc3c(C(N)=O)cccc3[nH]2)cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045571/BDB045571.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045571/BDB045571.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045571/BDB045571.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045571/BDB045571.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045571/BDB045571.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50093362 Ki 5.4 nM Very high DOI: 10.1021/jm000950v
PMID: 11063605 		1