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BDBM50446669

E3L056615
Internal ID: BDB056615
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056615/BDB056615.sdf
Basic Properties
Compound ID
E3L056615
Internal ID
BDB056615
Molecular formula
C19H17FN6O2
Molecular weight
380.383000
Exact mass
380.139702
XLogP
2.4688
TPSA
111.7100
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 30.00000000 nM
1 activity record(s) imported
InChIKey
HMAYBNNANSGTEN-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2[nH]c(-c3ccc(OCc4cn(CCF)nn4)cc3)nc12
Aliases
BDBM50446669 (preferred) 2-[4-[[1-(2-fluoroethyl)triazol-4-yl]methoxy]phenyl]-1H-benzimidazole-4-carboxamide (source_name) BDBM50446669 (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:BDBM50446669 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50446669 Open - 10.1016/j.bmc.2014.01.019 PMID: 24503274
PubChem CID76314091 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2[nH]c(-c3ccc(OCc4cn(CCF)nn4)cc3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056615/BDB056615.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056615/BDB056615.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056615/BDB056615.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056615/BDB056615.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056615/BDB056615.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50446669 IC50 30 nM High DOI: 10.1016/j.bmc.2014.01.019
PMID: 24503274 		1