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BDBM50630272

E3L064242
Internal ID: BDB064242
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB064242/BDB064242.sdf
Basic Properties
Compound ID
E3L064242
Internal ID
BDB064242
Molecular formula
C24H23FN4O4
Molecular weight
450.470000
Exact mass
450.170333
XLogP
1.7141
TPSA
95.4800
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 9.90000000 nM
1 activity record(s) imported
InChIKey
XVWZUMYLDUPVRN-UHFFFAOYSA-N
SMILES
O=C(c1cc(Cn2c(=O)[nH]c(=O)c3ccccc32)ccc1F)N1CC(=O)N2CCCCC2C1
Aliases
BDBM50630272 (preferred) 1-[[4-fluoro-3-(4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carbonyl)phenyl]methyl]quinazoline-2,4-dione (source_name) BDBM50630272 (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:BDBM50630272 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50630272 Open - 10.1021/acs.jmedchem.3c01152 PMID: 37843892
PubChem CID172450260 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1cc(Cn2c(=O)[nH]c(=O)c3ccccc32)ccc1F)N1CC(=O)N2CCCCC2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064242/BDB064242.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064242/BDB064242.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064242/BDB064242.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064242/BDB064242.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064242/BDB064242.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50630272 IC50 9.9 nM Very high DOI: 10.1021/acs.jmedchem.3c01152
PMID: 37843892 		1