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BDBM240705

E3L011676
Internal ID: BDB011676
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB011676/BDB011676.sdf
Basic Properties
Compound ID
E3L011676
Internal ID
BDB011676
Molecular formula
C18H14F4N2O2
Molecular weight
366.314000
Exact mass
366.099141
XLogP
3.6905
TPSA
68.1100
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
26 / 3
Activity summary
Kd unknown 30.00000000 nM
2 activity record(s) imported
InChIKey
XIAODRJBQHVZIE-UHFFFAOYSA-N
SMILES
NCCOc1c(-c2cccc(C(F)(F)F)c2)[nH]c(=O)c2cc(F)ccc12
Aliases
BDBM240705 (preferred) 4-(2-aminoethoxy)-7-fluoro-3-[3-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one (source_name) BDBM240705 (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:BDBM240705 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM240705 Open - 10.7270/Q2T72GBH
PubChem CID71576416 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NCCOc1c(-c2cccc(C(F)(F)F)c2)[nH]c(=O)c2cc(F)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011676/BDB011676.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011676/BDB011676.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011676/BDB011676.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011676/BDB011676.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011676/BDB011676.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM240705 IC50 30 nM High DOI: 10.7270/Q2T72GBH 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM240705 Kd 30 nM High DOI: 10.7270/Q2T72GBH 1