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BDBM240720

E3L011691
Internal ID: BDB011691
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB011691/BDB011691.sdf
Basic Properties
Compound ID
E3L011691
Internal ID
BDB011691
Molecular formula
C18H15FN2O4
Molecular weight
342.326000
Exact mass
342.101585
XLogP
2.4004
TPSA
86.5700
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
25 / 4
Activity summary
Kd unknown 20.00000000 nM
2 activity record(s) imported
InChIKey
XVJKJDSTWKHYJD-UHFFFAOYSA-N
SMILES
NCCOc1c(-c2ccc3c(c2)OCO3)[nH]c(=O)c2cc(F)ccc12
Aliases
BDBM240720 (preferred) 4-(2-aminoethoxy)-3-(1,3-benzodioxol-5-yl)-7-fluoro-2H-isoquinolin-1-one (source_name) BDBM240720 (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:BDBM240720 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM240720 Open - 10.7270/Q2T72GBH
PubChem CID71576562 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NCCOc1c(-c2ccc3c(c2)OCO3)[nH]c(=O)c2cc(F)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011691/BDB011691.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011691/BDB011691.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011691/BDB011691.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011691/BDB011691.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011691/BDB011691.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM240720 IC50 80 nM High DOI: 10.7270/Q2T72GBH 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM240720 Kd 20 nM High DOI: 10.7270/Q2T72GBH 1