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BDBM214520

E3L009412
Internal ID: BDB009412
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009412/BDB009412.sdf
Basic Properties
Compound ID
E3L009412
Internal ID
BDB009412
Molecular formula
C28H28FN5O5
Molecular weight
533.560000
Exact mass
533.207447
XLogP
1.9823
TPSA
116.8600
HBA / HBD
7 / 2
Rotatable bonds
4
Heavy atoms / rings
39 / 6
Activity summary
Ki unknown 0.60000000 nM
1 activity record(s) imported
InChIKey
SQVWABICEWECGH-UHFFFAOYSA-N
SMILES
O=C(c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F)N1CCN(C(=O)C2COc3ccccc3O2)CC1
Aliases
BDBM214520 (preferred) 8-[[3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one (source_name) BDBM214520 (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:BDBM214520 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214520 Open - 10.7270/Q2BZ64XD
PubChem CID69319775 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F)N1CCN(C(=O)C2COc3ccccc3O2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009412/BDB009412.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009412/BDB009412.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009412/BDB009412.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009412/BDB009412.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009412/BDB009412.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214520 Ki 0.6 nM Very high DOI: 10.7270/Q2BZ64XD 1