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BDBM50589151

E3L061899
Internal ID: BDB061899
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB061899/BDB061899.sdf
Basic Properties
Compound ID
E3L061899
Internal ID
BDB061899
Molecular formula
C19H18N4O2
Molecular weight
334.379000
Exact mass
334.142976
XLogP
2.1449
TPSA
78.9500
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 36.00000000 nM
2 activity record(s) imported
InChIKey
OSGZUJVIIAYEIN-UHFFFAOYSA-N
SMILES
O=C(c1ccc(Cc2n[nH]c(=O)c3cccnc23)cc1)N1CCCC1
Aliases
BDBM50589151 (preferred) 8-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-6H-pyrido[2,3-d]pyridazin-5-one (source_name) BDBM50589151 (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:BDBM50589151 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50589151 Open - 10.7270/Q2WW7NNP; 10.7270/Q2Z60T8W PMID: 33129590; 36512711
PubChem CID162534100 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccc(Cc2n[nH]c(=O)c3cccnc23)cc1)N1CCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061899/BDB061899.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061899/BDB061899.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061899/BDB061899.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061899/BDB061899.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061899/BDB061899.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50589151 IC50 36 nM High DOI: 10.7270/Q2Z60T8W
PMID: 36512711 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50589151 IC50 37 nM High DOI: 10.7270/Q2WW7NNP
PMID: 33129590 		1