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BDBM50387916

E3L054793
Internal ID: BDB054793
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB054793/BDB054793.sdf
Basic Properties
Compound ID
E3L054793
Internal ID
BDB054793
Molecular formula
C18H17FN4O3
Molecular weight
356.357000
Exact mass
356.128469
XLogP
2.0598
TPSA
103.1700
HBA / HBD
5 / 4
Rotatable bonds
3
Heavy atoms / rings
26 / 4
Activity summary
Ki unknown 1.40000000 nM
2 activity record(s) imported
InChIKey
UEFYGOPDSKFOBV-UHFFFAOYSA-N
SMILES
O=c1[nH]nc(Cc2ccc(F)c(-n3c(O)ccc3O)c2)c2c1CCCN2
Aliases
BDBM50387916 (preferred) 8-[[3-(2,5-dihydroxypyrrol-1-yl)-4-fluorophenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one (source_name) BDBM50387916 (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:BDBM50387916 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50387916 Open - 10.1016/j.bmc.2012.06.021 PMID: 22766219
PubChem CID91484093 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]nc(Cc2ccc(F)c(-n3c(O)ccc3O)c2)c2c1CCCN2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054793/BDB054793.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054793/BDB054793.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054793/BDB054793.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054793/BDB054793.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054793/BDB054793.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50387916 EC50 56 nM High DOI: 10.1016/j.bmc.2012.06.021
PMID: 22766219 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50387916 Ki 1.4 nM Very high DOI: 10.1016/j.bmc.2012.06.021
PMID: 22766219 		1