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BDBM214391

E3L009299
Internal ID: BDB009299
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009299/BDB009299.sdf
Basic Properties
Compound ID
E3L009299
Internal ID
BDB009299
Molecular formula
C15H11FN4O2
Molecular weight
298.277000
Exact mass
298.086604
XLogP
1.1469
TPSA
101.7300
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
Ki unknown 163.00000000 nM
1 activity record(s) imported
InChIKey
YTJMKUQXMPEVAF-UHFFFAOYSA-N
SMILES
NC(=O)c1cc(Cc2n[nH]c(=O)c3cccnc23)ccc1F
Aliases
BDBM214391 (preferred) 2-Fluoro-5-((5-oxo-5,6-dihydropyrido(2,3-d)pyridazin-8-yl)methyl)benzamide (source_name) BDBM214391 (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:BDBM214391 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214391 Open - 10.7270/Q2BZ64XD
PubChem CID69045351 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cc(Cc2n[nH]c(=O)c3cccnc23)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009299/BDB009299.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009299/BDB009299.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009299/BDB009299.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009299/BDB009299.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009299/BDB009299.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214391 Ki 163 nM Moderate DOI: 10.7270/Q2BZ64XD 1