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BDBM50234921

E3L049175
Internal ID: BDB049175
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB049175/BDB049175.sdf
Basic Properties
Compound ID
E3L049175
Internal ID
BDB049175
Molecular formula
C14H9F3N2O2S
Molecular weight
326.299000
Exact mass
326.033683
XLogP
2.8852
TPSA
62.8200
HBA / HBD
4 / 1
Rotatable bonds
1
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 851.00000000 nM
2 activity record(s) imported
InChIKey
YAAIOGGCMLWOPM-UHFFFAOYSA-N
SMILES
O=C1SCCc2nc(-c3ccc(C(F)(F)F)cc3)[nH]c(=O)c21
Aliases
BDBM50234921 (preferred) 2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-3H-thiopyrano[4,3-d]pyrimidine-4,5-dione (source_name) BDBM50234921 (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:BDBM50234921 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50234921 Open - 10.1021/acs.jmedchem.6b01574 PMID: 27983846
PubChem CID137637696 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1SCCc2nc(-c3ccc(C(F)(F)F)cc3)[nH]c(=O)c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049175/BDB049175.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049175/BDB049175.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049175/BDB049175.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049175/BDB049175.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049175/BDB049175.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50234921 IC50 854 nM Moderate DOI: 10.1021/acs.jmedchem.6b01574
PMID: 27983846 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50234921 IC50 851 nM Moderate DOI: 10.1021/acs.jmedchem.6b01574
PMID: 27983846 		1