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BDBM50276924

E3L050762
Internal ID: BDB050762
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB050762/BDB050762.sdf
Basic Properties
Compound ID
E3L050762
Internal ID
BDB050762
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 970.00000000 nM
1 activity record(s) imported
InChIKey
HTYDWJGHSGDUOP-UHFFFAOYSA-N
SMILES
COc1cccc2c(Nc3cccc(-c4nc5c(C(N)=O)cccc5[nH]4)c3)c3ccccc3nc12
Aliases
BDBM50276924 (preferred) 2-[3-[(4-methoxyacridin-9-yl)amino]phenyl]-1H-benzimidazole-4-carboxamide (source_name) BDBM50276924 (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:BDBM50276924 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50276924 Open - 10.1016/j.ejmech.2017.07.050 PMID: 28763648
PubChem CID145958732 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc2c(Nc3cccc(-c4nc5c(C(N)=O)cccc5[nH]4)c3)c3ccccc3nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050762/BDB050762.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050762/BDB050762.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050762/BDB050762.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050762/BDB050762.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050762/BDB050762.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50276924 IC50 970 nM Moderate DOI: 10.1016/j.ejmech.2017.07.050
PMID: 28763648 		1