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BDBM50626787

E3L063786
Internal ID: BDB063786
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB063786/BDB063786.sdf
Basic Properties
Compound ID
E3L063786
Internal ID
BDB063786
Molecular formula
C19H18FN5O2
Molecular weight
367.384000
Exact mass
367.144453
XLogP
1.7886
TPSA
90.9800
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 37.00000000 nM
1 activity record(s) imported
InChIKey
WAOKTBQUESYAHD-UHFFFAOYSA-N
SMILES
O=C(NN1CCCC1)c1cc(Cc2n[nH]c(=O)c3cccnc23)ccc1F
Aliases
BDBM50626787 (preferred) 2-fluoro-5-[(5-oxo-6H-pyrido[2,3-d]pyridazin-8-yl)methyl]-N-pyrrolidin-1-ylbenzamide (source_name) BDBM50626787 (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:BDBM50626787 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50626787 Open - 10.1016/j.ejmech.2023.115300 PMID: 36989813
PubChem CID172454771 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NN1CCCC1)c1cc(Cc2n[nH]c(=O)c3cccnc23)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063786/BDB063786.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063786/BDB063786.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063786/BDB063786.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063786/BDB063786.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063786/BDB063786.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50626787 IC50 37 nM High DOI: 10.1016/j.ejmech.2023.115300
PMID: 36989813 		1