< Back to small molecule database

BDBM50387915

E3L054792
Internal ID: BDB054792
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB054792/BDB054792.sdf
Basic Properties
Compound ID
E3L054792
Internal ID
BDB054792
Molecular formula
C18H19FN4O2
Molecular weight
342.374000
Exact mass
342.149204
XLogP
1.9847
TPSA
78.0900
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
25 / 4
Activity summary
Ki unknown 5.00000000 nM
3 activity record(s) imported
InChIKey
SMPASDOYQWYKNS-UHFFFAOYSA-N
SMILES
O=C1CCCN1c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F
Aliases
BDBM50387915 (preferred) 8-[[4-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one (source_name) BDBM50387915 (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:BDBM50387915 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50387915 Open - 10.7270/Q2BZ64XD; 10.1016/j.bmc.2012.06.021 PMID: 22766219
PubChem CID25002581 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCCN1c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054792/BDB054792.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054792/BDB054792.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054792/BDB054792.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054792/BDB054792.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054792/BDB054792.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50387915 EC50 11 nM High DOI: 10.1016/j.bmc.2012.06.021
PMID: 22766219 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50387915 Ki 5 nM Very high DOI: 10.7270/Q2BZ64XD 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50387915 Ki 6 nM Very high DOI: 10.1016/j.bmc.2012.06.021
PMID: 22766219 		1