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BDBM214485

E3L009377
Internal ID: BDB009377
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009377/BDB009377.sdf
Basic Properties
Compound ID
E3L009377
Internal ID
BDB009377
Molecular formula
C27H28FN5O4
Molecular weight
505.550000
Exact mass
505.212533
XLogP
2.2213
TPSA
107.6300
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
37 / 5
Activity summary
Ki unknown 0.50000000 nM
1 activity record(s) imported
InChIKey
KLNUXGBLYLUKDO-UHFFFAOYSA-N
SMILES
O=C(COc1ccccc1)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)CC1
Aliases
BDBM214485 (preferred) 8-[[4-fluoro-3-[4-(2-phenoxyacetyl)piperazine-1-carbonyl]phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one (source_name) BDBM214485 (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:BDBM214485 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214485 Open - 10.7270/Q2BZ64XD
PubChem CID69317857 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(COc1ccccc1)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009377/BDB009377.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009377/BDB009377.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009377/BDB009377.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009377/BDB009377.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009377/BDB009377.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214485 Ki 0.5 nM Very high DOI: 10.7270/Q2BZ64XD 1