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BDBM50276925

E3L050763
Internal ID: BDB050763
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB050763/BDB050763.sdf
Basic Properties
Compound ID
E3L050763
Internal ID
BDB050763
Molecular formula
C28H21N5O2
Molecular weight
459.509000
Exact mass
459.169525
XLogP
5.7824
TPSA
105.9200
HBA / HBD
5 / 3
Rotatable bonds
5
Heavy atoms / rings
35 / 6
Activity summary
IC50 unknown 1140.00000000 nM
1 activity record(s) imported
InChIKey
PXLJCKAFLFROHB-UHFFFAOYSA-N
SMILES
COc1ccc2nc3ccccc3c(Nc3cccc(-c4nc5c(C(N)=O)cccc5[nH]4)c3)c2c1
Aliases
BDBM50276925 (preferred) 2-[3-[(2-methoxyacridin-9-yl)amino]phenyl]-1H-benzimidazole-4-carboxamide (source_name) BDBM50276925 (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:BDBM50276925 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50276925 Open - 10.1016/j.ejmech.2017.07.050 PMID: 28763648
PubChem CID145949791 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2nc3ccccc3c(Nc3cccc(-c4nc5c(C(N)=O)cccc5[nH]4)c3)c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050763/BDB050763.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050763/BDB050763.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050763/BDB050763.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050763/BDB050763.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050763/BDB050763.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50276925 IC50 1140 nM Low DOI: 10.1016/j.ejmech.2017.07.050
PMID: 28763648 		1