< Back to small molecule database

BDBM50464921

E3L057171
Internal ID: BDB057171
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB057171/BDB057171.sdf
Basic Properties
Compound ID
E3L057171
Internal ID
BDB057171
Molecular formula
C16H15FN4OS
Molecular weight
330.388000
Exact mass
330.095060
XLogP
2.5173
TPSA
75.0100
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 58.00000000 nM
1 activity record(s) imported
InChIKey
HTBJXITVMAAPGH-UHFFFAOYSA-N
SMILES
CN1CCc2sc(-c3nc4c(C(N)=O)cc(F)cc4[nH]3)cc2C1
Aliases
BDBM50464921 (preferred) 6-fluoro-2-(5-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-1H-benzimidazole-4-carboxamide (source_name) BDBM50464921 (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:BDBM50464921 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50464921 Open - 10.1016/j.ejmech.2018.01.018 PMID: 29335205
PubChem CID141466238 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCc2sc(-c3nc4c(C(N)=O)cc(F)cc4[nH]3)cc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057171/BDB057171.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057171/BDB057171.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057171/BDB057171.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057171/BDB057171.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057171/BDB057171.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50464921 IC50 58 nM High DOI: 10.1016/j.ejmech.2018.01.018
PMID: 29335205 		1