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BDBM240707

E3L011678
Internal ID: BDB011678
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB011678/BDB011678.sdf
Basic Properties
Compound ID
E3L011678
Internal ID
BDB011678
Molecular formula
C21H21BrFN3O3
Molecular weight
462.319000
Exact mass
461.075032
XLogP
3.2708
TPSA
80.5800
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
Kd < 10.00000000 nM
2 activity record(s) imported
InChIKey
POAFYPSDLXGQBX-UHFFFAOYSA-N
SMILES
NCCOc1c(-c2ccc(N3CCOCC3)c(Br)c2)[nH]c(=O)c2cc(F)ccc12
Aliases
BDBM240707 (preferred) 4-(2-aminoethoxy)-3-(3-bromo-4-morpholin-4-ylphenyl)-7-fluoro-2H-isoquinolin-1-one (source_name) BDBM240707 (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:BDBM240707 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM240707 Open - 10.7270/Q2T72GBH
PubChem CID71576456 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NCCOc1c(-c2ccc(N3CCOCC3)c(Br)c2)[nH]c(=O)c2cc(F)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011678/BDB011678.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011678/BDB011678.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011678/BDB011678.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011678/BDB011678.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011678/BDB011678.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM240707 IC50 20 nM High DOI: 10.7270/Q2T72GBH 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM240707 Kd <10 nM Very high DOI: 10.7270/Q2T72GBH 1