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BDBM50438605

E3L056197
Internal ID: BDB056197
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056197/BDB056197.sdf
Basic Properties
Compound ID
E3L056197
Internal ID
BDB056197
Molecular formula
C16H11F3N2O
Molecular weight
304.271000
Exact mass
304.082348
XLogP
3.7961
TPSA
58.8800
HBA / HBD
2 / 2
Rotatable bonds
1
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 330.00000000 nM
1 activity record(s) imported
InChIKey
KGGXBMDXEFQTGA-UHFFFAOYSA-N
SMILES
Nc1cccc2c(=O)[nH]c(-c3ccc(C(F)(F)F)cc3)cc12
Aliases
BDBM50438605 (preferred) 5-amino-3-[4-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one (source_name) BDBM50438605 (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:BDBM50438605 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50438605 Open - 10.1016/j.bmc.2013.06.031 PMID: 23849206
PubChem CID71769162 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1cccc2c(=O)[nH]c(-c3ccc(C(F)(F)F)cc3)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056197/BDB056197.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056197/BDB056197.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056197/BDB056197.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056197/BDB056197.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056197/BDB056197.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50438605 IC50 330 nM Moderate DOI: 10.1016/j.bmc.2013.06.031
PMID: 23849206 		1