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BDBM240709

E3L011680
Internal ID: BDB011680
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB011680/BDB011680.sdf
Basic Properties
Compound ID
E3L011680
Internal ID
BDB011680
Molecular formula
C18H14FN3O2
Molecular weight
323.327000
Exact mass
323.107005
XLogP
2.5434
TPSA
91.9000
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
Kd unknown 10.00000000 nM
1 activity record(s) imported
InChIKey
VUECMVWDRZENTP-UHFFFAOYSA-N
SMILES
N#Cc1ccc(-c2[nH]c(=O)c3cc(F)ccc3c2OCCN)cc1
Aliases
BDBM240709 (preferred) 4-[4-(2-aminoethoxy)-7-fluoro-1-oxo-2H-isoquinolin-3-yl]benzonitrile (source_name) BDBM240709 (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:BDBM240709 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM240709 Open - 10.7270/Q2T72GBH
PubChem CID71576458 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc(-c2[nH]c(=O)c3cc(F)ccc3c2OCCN)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011680/BDB011680.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011680/BDB011680.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011680/BDB011680.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011680/BDB011680.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011680/BDB011680.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM240709 Kd 10 nM Very high DOI: 10.7270/Q2T72GBH 1