< Back to small molecule database

BDBM50534406

E3L059710
Internal ID: BDB059710
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB059710/BDB059710.sdf
Basic Properties
Compound ID
E3L059710
Internal ID
BDB059710
Molecular formula
C18H18FN5O
Molecular weight
339.374000
Exact mass
339.149538
XLogP
1.8775
TPSA
87.0400
HBA / HBD
4 / 3
Rotatable bonds
3
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 44.00000000 nM
2 activity record(s) imported
InChIKey
XTXRAJUSWNSALF-UHFFFAOYSA-N
SMILES
NC(=O)c1c(F)ccc2[nH]c(-c3ccc(N4CCNCC4)cc3)nc12
Aliases
BDBM50534406 (preferred) 5-fluoro-2-(4-piperazin-1-ylphenyl)-1H-benzimidazole-4-carboxamide (source_name) BDBM50534406 (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:BDBM50534406 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50534406 Open - 10.1016/j.bmcl.2016.06.045 PMID: 27353531
PubChem CID155568824 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1c(F)ccc2[nH]c(-c3ccc(N4CCNCC4)cc3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059710/BDB059710.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059710/BDB059710.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059710/BDB059710.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059710/BDB059710.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059710/BDB059710.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50534406 IC50 44 nM High DOI: 10.1016/j.bmcl.2016.06.045
PMID: 27353531 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50534406 IC50 188000 nM Low DOI: 10.1016/j.bmcl.2016.06.045
PMID: 27353531 		1