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BDBM214396

E3L009304
Internal ID: BDB009304
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009304/BDB009304.sdf
Basic Properties
Compound ID
E3L009304
Internal ID
BDB009304
Molecular formula
C18H17FN4O3
Molecular weight
356.357000
Exact mass
356.128469
XLogP
1.5113
TPSA
95.1600
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
26 / 4
Activity summary
Ki unknown 1.40000000 nM
1 activity record(s) imported
InChIKey
VBONRFMGBVRMDR-UHFFFAOYSA-N
SMILES
O=C1CCC(=O)N1c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F
Aliases
BDBM214396 (preferred) 1-[2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]phenyl]pyrrolidine-2,5-dione (source_name) BDBM214396 (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:BDBM214396 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214396 Open - 10.7270/Q2BZ64XD
PubChem CID25122249 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(=O)N1c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009304/BDB009304.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009304/BDB009304.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009304/BDB009304.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009304/BDB009304.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009304/BDB009304.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214396 Ki 1.4 nM Very high DOI: 10.7270/Q2BZ64XD 1