< Back to small molecule database

BDBM50464941

E3L057191
Internal ID: BDB057191
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB057191/BDB057191.sdf
Basic Properties
Compound ID
E3L057191
Internal ID
BDB057191
Molecular formula
C14H13FN4OS
Molecular weight
304.350000
Exact mass
304.079410
XLogP
2.2488
TPSA
83.8000
HBA / HBD
4 / 3
Rotatable bonds
4
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 42.00000000 nM
1 activity record(s) imported
InChIKey
NBVFKEHFDGGDFT-UHFFFAOYSA-N
SMILES
CNCc1ccc(-c2nc3c(C(N)=O)cc(F)cc3[nH]2)s1
Aliases
BDBM50464941 (preferred) 6-fluoro-2-[5-(methylaminomethyl)thiophen-2-yl]-1H-benzimidazole-4-carboxamide (source_name) BDBM50464941 (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:BDBM50464941 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50464941 Open - 10.1016/j.ejmech.2018.01.018 PMID: 29335205
PubChem CID141466199 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNCc1ccc(-c2nc3c(C(N)=O)cc(F)cc3[nH]2)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057191/BDB057191.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057191/BDB057191.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057191/BDB057191.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057191/BDB057191.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057191/BDB057191.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50464941 IC50 42 nM High DOI: 10.1016/j.ejmech.2018.01.018
PMID: 29335205 		1