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BDBM214561

E3L009453
Internal ID: BDB009453
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009453/BDB009453.sdf
Basic Properties
Compound ID
E3L009453
Internal ID
BDB009453
Molecular formula
C26H27FN6O3
Molecular weight
490.539000
Exact mass
490.212867
XLogP
2.2412
TPSA
111.2900
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
36 / 5
Activity summary
Ki unknown 2.80000000 nM
1 activity record(s) imported
InChIKey
YTSCLGTXLPKTMU-UHFFFAOYSA-N
SMILES
O=C(c1ccccn1)N1CCCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)CC1
Aliases
BDBM214561 (preferred) 8-[[4-fluoro-3-[4-(pyridine-2-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one (source_name) BDBM214561 (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:BDBM214561 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214561 Open - 10.7270/Q2BZ64XD
PubChem CID69323984 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccccn1)N1CCCN(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/BDB009453/BDB009453.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009453/BDB009453.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009453/BDB009453.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009453/BDB009453.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009453/BDB009453.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214561 Ki 2.8 nM Very high DOI: 10.7270/Q2BZ64XD 1