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BDBM50464915

E3L057165
Internal ID: BDB057165
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB057165/BDB057165.sdf
Basic Properties
Compound ID
E3L057165
Internal ID
BDB057165
Molecular formula
C20H23FN4OS
Molecular weight
386.496000
Exact mass
386.157661
XLogP
3.7727
TPSA
72.9400
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 153.00000000 nM
1 activity record(s) imported
InChIKey
CBUXQQBZBZGKII-UHFFFAOYSA-N
SMILES
Cn1c(-c2cc3c(s2)C(C(C)(C)C)NCC3)nc2c(C(N)=O)cc(F)cc21
Aliases
BDBM50464915 (preferred) 2-(7-Tert-butyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-6-fluoro-1-methylbenzimidazole-4-carboxamide (source_name) BDBM50464915 (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:BDBM50464915 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50464915 Open - 10.1016/j.ejmech.2018.01.018 PMID: 29335205
PubChem CID141466137 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(-c2cc3c(s2)C(C(C)(C)C)NCC3)nc2c(C(N)=O)cc(F)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057165/BDB057165.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057165/BDB057165.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057165/BDB057165.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057165/BDB057165.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057165/BDB057165.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50464915 IC50 153 nM Moderate DOI: 10.1016/j.ejmech.2018.01.018
PMID: 29335205 		1