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BDBM50589158

E3L061906
Internal ID: BDB061906
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB061906/BDB061906.sdf
Basic Properties
Compound ID
E3L061906
Internal ID
BDB061906
Molecular formula
C24H17N5O2S
Molecular weight
439.500000
Exact mass
439.110296
XLogP
4.2847
TPSA
100.6300
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 46.00000000 nM
1 activity record(s) imported
InChIKey
QGKHVXOCYJFODS-UHFFFAOYSA-N
SMILES
O=C(Nc1nc(-c2ccccc2)cs1)c1ccc(Cc2n[nH]c(=O)c3cccnc23)cc1
Aliases
BDBM50589158 (preferred) 4-[(5-oxo-6H-pyrido[2,3-d]pyridazin-8-yl)methyl]-N-(4-phenyl-1,3-thiazol-2-yl)benzamide (source_name) BDBM50589158 (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:BDBM50589158 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50589158 Open - 10.7270/Q2WW7NNP PMID: 33129590
PubChem CID162534094 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1nc(-c2ccccc2)cs1)c1ccc(Cc2n[nH]c(=O)c3cccnc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061906/BDB061906.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061906/BDB061906.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061906/BDB061906.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061906/BDB061906.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061906/BDB061906.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50589158 IC50 46 nM High DOI: 10.7270/Q2WW7NNP
PMID: 33129590 		1