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BDBM214393

E3L009301
Internal ID: BDB009301
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009301/BDB009301.sdf
Basic Properties
Compound ID
E3L009301
Internal ID
BDB009301
Molecular formula
C16H16FN3O3
Molecular weight
317.320000
Exact mass
317.117570
XLogP
1.6445
TPSA
84.0800
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
23 / 3
Activity summary
Ki unknown 3.50000000 nM
1 activity record(s) imported
InChIKey
CTQQZSGJHOUMON-UHFFFAOYSA-N
SMILES
COC(=O)c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F
Aliases
BDBM214393 (preferred) Methyl 2-fluoro-5-[(5-oxo-1,2,3,4,5,6-hexahydropyrido[2,3-d]pyridazin-8-yl)methyl]benzoate (source_name) BDBM214393 (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:BDBM214393 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214393 Open - 10.7270/Q2BZ64XD
PubChem CID25002582 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009301/BDB009301.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009301/BDB009301.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009301/BDB009301.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009301/BDB009301.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009301/BDB009301.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214393 Ki 3.5 nM Very high DOI: 10.7270/Q2BZ64XD 1