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BDBM50631552

E3L064378
Internal ID: BDB064378
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB064378/BDB064378.sdf
Basic Properties
Compound ID
E3L064378
Internal ID
BDB064378
Molecular formula
C23H26FN3O
Molecular weight
379.479000
Exact mass
379.205991
XLogP
4.1828
TPSA
48.9900
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 16.00000000 nM
1 activity record(s) imported
InChIKey
HLAHINFHXDROJP-UHFFFAOYSA-N
SMILES
Cc1cccc2c(=O)[nH]c(CCCN3CCC(c4ccc(F)cc4)CC3)nc12
Aliases
BDBM50631552 (preferred) 2-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-8-methyl-3H-quinazolin-4-one (source_name) BDBM50631552 (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:BDBM50631552 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50631552 Open - 10.1021/acs.jmedchem.3c00865 PMID: 38088333
PubChem CID172440114 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc2c(=O)[nH]c(CCCN3CCC(c4ccc(F)cc4)CC3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064378/BDB064378.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064378/BDB064378.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064378/BDB064378.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064378/BDB064378.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064378/BDB064378.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50631552 IC50 16 nM High DOI: 10.1021/acs.jmedchem.3c00865
PMID: 38088333 		1