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BDBM50464933

E3L057183
Internal ID: BDB057183
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB057183/BDB057183.sdf
Basic Properties
Compound ID
E3L057183
Internal ID
BDB057183
Molecular formula
C19H22FN3O2S
Molecular weight
375.469000
Exact mass
375.141676
XLogP
3.8807
TPSA
78.0100
HBA / HBD
4 / 3
Rotatable bonds
2
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 92.00000000 nM
1 activity record(s) imported
InChIKey
INOWNSTVYAHHRD-JWACRYICSA-N
SMILES
CC(C)(C)[C@H]1NCCC2C=C(c3nc4c(C(=O)O)cc(F)cc4[nH]3)SC21
Aliases
BDBM50464933 (preferred) 2-[(7R)-7-tert-butyl-3a,4,5,6,7,7a-hexahydrothieno[2,3-c]pyridin-2-yl]-6-fluoro-1H-benzimidazole-4-carboxylic acid (source_name) BDBM50464933 (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:BDBM50464933 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50464933 Open - 10.1016/j.ejmech.2018.01.018 PMID: 29335205
PubChem CID145981852 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)[C@H]1NCCC2C=C(c3nc4c(C(=O)O)cc(F)cc4[nH]3)SC21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057183/BDB057183.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057183/BDB057183.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057183/BDB057183.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057183/BDB057183.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057183/BDB057183.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50464933 IC50 92 nM High DOI: 10.1016/j.ejmech.2018.01.018
PMID: 29335205 		1