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BDBM50387917

E3L054794
Internal ID: BDB054794
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB054794/BDB054794.sdf
Basic Properties
Compound ID
E3L054794
Internal ID
BDB054794
Molecular formula
C14H15FN4O
Molecular weight
274.299000
Exact mass
274.122989
XLogP
1.4401
TPSA
83.8000
HBA / HBD
4 / 3
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
Ki unknown 112.00000000 nM
2 activity record(s) imported
InChIKey
FHSPZNJQUIPRJJ-UHFFFAOYSA-N
SMILES
Nc1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F
Aliases
BDBM50387917 (preferred) 8-[(3-amino-4-fluorophenyl)methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one (source_name) BDBM50387917 (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:BDBM50387917 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50387917 Open - 10.7270/Q2BZ64XD; 10.1016/j.bmc.2012.06.021 PMID: 22766219
PubChem CID25002583 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054794/BDB054794.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054794/BDB054794.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054794/BDB054794.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054794/BDB054794.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054794/BDB054794.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50387917 Ki 112 nM Moderate DOI: 10.1016/j.bmc.2012.06.021
PMID: 22766219 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50387917 Ki 116 nM Moderate DOI: 10.7270/Q2BZ64XD 1