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7-(Trifluoromethyl)-3,4-dihydroisoquinolin-1(2H)-one

E3L046203
Internal ID: BDB046203
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046203/BDB046203.sdf
Basic Properties
Compound ID
E3L046203
Internal ID
BDB046203
Molecular formula
C10H8F3NO
Molecular weight
215.174000
Exact mass
215.055799
XLogP
1.9913
TPSA
29.1000
HBA / HBD
1 / 1
Rotatable bonds
0
Heavy atoms / rings
15 / 2
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
PWZSJDNHPNHZMD-UHFFFAOYSA-N
SMILES
O=C1NCCc2ccc(C(F)(F)F)cc21
Aliases
BDBM50126167 (preferred) 7-(Trifluoromethyl)-3,4-dihydroisoquinolin-1(2H)-one (source_name) BDBM50126167 (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:BDBM50126167 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50126167 Open - 10.1016/j.bmcl.2015.07.033 PMID: 26231158
PubChem CID66801593 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NCCc2ccc(C(F)(F)F)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046203/BDB046203.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046203/BDB046203.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046203/BDB046203.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046203/BDB046203.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046203/BDB046203.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50126167 IC50 100000 nM Low DOI: 10.1016/j.bmcl.2015.07.033
PMID: 26231158 		1