< Back to small molecule database

BDBM214392

E3L009300
Internal ID: BDB009300
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009300/BDB009300.sdf
Basic Properties
Compound ID
E3L009300
Internal ID
BDB009300
Molecular formula
C14H11FN4O
Molecular weight
270.267000
Exact mass
270.091689
XLogP
1.6302
TPSA
84.6600
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
Ki unknown 1880.00000000 nM
1 activity record(s) imported
InChIKey
LUOQWJKNCGOICE-UHFFFAOYSA-N
SMILES
Nc1cc(Cc2n[nH]c(=O)c3cccnc23)ccc1F
Aliases
BDBM214392 (preferred) 8-[(3-amino-4-fluorophenyl)methyl]-6H-pyrido[2,3-d]pyridazin-5-one (source_name) BDBM214392 (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:BDBM214392 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214392 Open - 10.7270/Q2BZ64XD
PubChem CID69042821 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1cc(Cc2n[nH]c(=O)c3cccnc23)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009300/BDB009300.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009300/BDB009300.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009300/BDB009300.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009300/BDB009300.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009300/BDB009300.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214392 Ki 1880 nM Low DOI: 10.7270/Q2BZ64XD 1