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BDBM214399

E3L009307
Internal ID: BDB009307
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009307/BDB009307.sdf
Basic Properties
Compound ID
E3L009307
Internal ID
BDB009307
Molecular formula
C29H27FN4O4
Molecular weight
514.557000
Exact mass
514.201634
XLogP
4.4544
TPSA
105.3400
HBA / HBD
6 / 3
Rotatable bonds
9
Heavy atoms / rings
38 / 5
Activity summary
Ki unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
ZOVVFTZDGPJGOB-UHFFFAOYSA-N
SMILES
O=C(COc1ccc(OCc2ccccc2)cc1)Nc1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F
Aliases
BDBM214399 (preferred) N-[2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]phenyl]-2-(4-phenylmethoxyphenoxy)acetamide (source_name) BDBM214399 (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:BDBM214399 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214399 Open - 10.7270/Q2BZ64XD
PubChem CID25003292 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(COc1ccc(OCc2ccccc2)cc1)Nc1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009307/BDB009307.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009307/BDB009307.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009307/BDB009307.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009307/BDB009307.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009307/BDB009307.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214399 Ki 12 nM High DOI: 10.7270/Q2BZ64XD 1