< Back to small molecule database

BDBM50534407

E3L059711
Internal ID: BDB059711
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB059711/BDB059711.sdf
Basic Properties
Compound ID
E3L059711
Internal ID
BDB059711
Molecular formula
C14H17FN4O
Molecular weight
276.315000
Exact mass
276.138639
XLogP
1.7417
TPSA
75.0100
HBA / HBD
3 / 2
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 22.00000000 nM
2 activity record(s) imported
InChIKey
AORRXLCITJJPQQ-AWEZNQCLSA-N
SMILES
CN1CCC[C@@]1(C)c1nc2c(C(N)=O)c(F)ccc2[nH]1
Aliases
BDBM50534407 (preferred) 2-[(2S)-1,2-dimethylpyrrolidin-2-yl]-5-fluoro-1H-benzimidazole-4-carboxamide (source_name) BDBM50534407 (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:BDBM50534407 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50534407 Open - 10.1016/j.bmcl.2016.06.045 PMID: 27353531
PubChem CID155535594 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCC[C@@]1(C)c1nc2c(C(N)=O)c(F)ccc2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059711/BDB059711.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059711/BDB059711.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059711/BDB059711.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059711/BDB059711.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059711/BDB059711.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50534407 IC50 310000 nM Low DOI: 10.1016/j.bmcl.2016.06.045
PMID: 27353531 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50534407 IC50 22 nM High DOI: 10.1016/j.bmcl.2016.06.045
PMID: 27353531 		1