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BDBM240714

E3L011685
Internal ID: BDB011685
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB011685/BDB011685.sdf
Basic Properties
Compound ID
E3L011685
Internal ID
BDB011685
Molecular formula
C17H13BrF2N2O2
Molecular weight
395.203000
Exact mass
394.012846
XLogP
3.5733
TPSA
68.1100
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
Kd < 10.00000000 nM
2 activity record(s) imported
InChIKey
OOMGICXJISMCLR-UHFFFAOYSA-N
SMILES
NCCOc1c(-c2ccc(Br)cc2)[nH]c(=O)c2c(F)c(F)ccc12
Aliases
BDBM240714 (preferred) 4-(2-aminoethoxy)-3-(4-bromophenyl)-7,8-difluoro-2H-isoquinolin-1-one (source_name) BDBM240714 (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:BDBM240714 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM240714 Open - 10.7270/Q2T72GBH
PubChem CID71576508 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NCCOc1c(-c2ccc(Br)cc2)[nH]c(=O)c2c(F)c(F)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011685/BDB011685.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011685/BDB011685.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011685/BDB011685.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011685/BDB011685.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011685/BDB011685.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM240714 IC50 20 nM High DOI: 10.7270/Q2T72GBH 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM240714 Kd <10 nM Very high DOI: 10.7270/Q2T72GBH 1