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BDBM214590

E3L009482
Internal ID: BDB009482
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009482/BDB009482.sdf
Basic Properties
Compound ID
E3L009482
Internal ID
BDB009482
Molecular formula
C26H28FN5O4
Molecular weight
493.539000
Exact mass
493.212533
XLogP
2.8277
TPSA
111.5400
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
36 / 5
Activity summary
Ki unknown 4.00000000 nM
1 activity record(s) imported
InChIKey
YFRBKQSVORIHRO-UHFFFAOYSA-N
SMILES
CN(C(=O)c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F)C1CCN(C(=O)c2ccco2)CC1
Aliases
BDBM214590 (preferred) 2-fluoro-N-[1-(furan-2-carbonyl)piperidin-4-yl]-N-methyl-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzamide (source_name) BDBM214590 (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:BDBM214590 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214590 Open - 10.7270/Q2BZ64XD
PubChem CID25119070 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C(=O)c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F)C1CCN(C(=O)c2ccco2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009482/BDB009482.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009482/BDB009482.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009482/BDB009482.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009482/BDB009482.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009482/BDB009482.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214590 Ki 4 nM Very high DOI: 10.7270/Q2BZ64XD 1