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BDBM50464920

E3L057170
Internal ID: BDB057170
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB057170/BDB057170.sdf
Basic Properties
Compound ID
E3L057170
Internal ID
BDB057170
Molecular formula
C18H19FN4OS
Molecular weight
358.442000
Exact mass
358.126360
XLogP
3.5163
TPSA
83.8000
HBA / HBD
4 / 3
Rotatable bonds
4
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 86.00000000 nM
1 activity record(s) imported
InChIKey
HNVGNPZHTCPRJL-UHFFFAOYSA-N
SMILES
CCCC1NCCc2cc(-c3nc4c(C(N)=O)cc(F)cc4[nH]3)sc21
Aliases
BDBM50464920 (preferred) 6-fluoro-2-(7-propyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-1H-benzimidazole-4-carboxamide (source_name) BDBM50464920 (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:BDBM50464920 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50464920 Open - 10.1016/j.ejmech.2018.01.018 PMID: 29335205
PubChem CID141466229 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC1NCCc2cc(-c3nc4c(C(N)=O)cc(F)cc4[nH]3)sc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057170/BDB057170.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057170/BDB057170.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057170/BDB057170.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057170/BDB057170.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057170/BDB057170.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50464920 IC50 86 nM High DOI: 10.1016/j.ejmech.2018.01.018
PMID: 29335205 		1