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BDBM50441357

E3L056329
Internal ID: BDB056329
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056329/BDB056329.sdf
Basic Properties
Compound ID
E3L056329
Internal ID
BDB056329
Molecular formula
C14H11F3N2OS
Molecular weight
312.316000
Exact mass
312.054419
XLogP
3.2450
TPSA
45.7500
HBA / HBD
3 / 1
Rotatable bonds
1
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 5500.00000000 nM
2 activity record(s) imported
InChIKey
VKSDILZMXGBZJR-UHFFFAOYSA-N
SMILES
O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CCSC2
Aliases
BDBM50441357 (preferred) 2-[4-(Trifluoromethyl)phenyl]-3,5,6,8-tetrahydrothiopyrano[3,4-d]pyrimidin-4-one (source_name) BDBM50441357 (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:BDBM50441357 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50441357 Open - 10.1021/jm401463y PMID: 24116873
PubChem CID136244504 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CCSC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056329/BDB056329.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056329/BDB056329.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056329/BDB056329.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056329/BDB056329.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056329/BDB056329.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50441357 IC50 5500 nM Low DOI: 10.1021/jm401463y
PMID: 24116873 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50441357 IC50 5623 nM Low DOI: 10.1021/jm401463y
PMID: 24116873 		1