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BDBM50645120

E3L065004
Internal ID: BDB065004
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB065004/BDB065004.sdf
Basic Properties
Compound ID
E3L065004
Internal ID
BDB065004
Molecular formula
C26H19N3O2S
Molecular weight
437.524000
Exact mass
437.119798
XLogP
5.3136
TPSA
56.0300
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 140.00000000 nM
1 activity record(s) imported
InChIKey
CKRYXIPHARJMRT-UHFFFAOYSA-N
SMILES
O=C(Cn1c(=S)n(-c2ccccc2)c(=O)c2ccccc21)Nc1cccc2ccccc12
Aliases
BDBM50645120 (preferred) N-naphthalen-1-yl-2-(4-oxo-3-phenyl-2-sulfanylidenequinazolin-1-yl)acetamide (source_name) BDBM50645120 (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:BDBM50645120 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50645120 Open - 10.7270/Q2QC086X PMID: 38838546
PubChem CID177377066 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Cn1c(=S)n(-c2ccccc2)c(=O)c2ccccc21)Nc1cccc2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065004/BDB065004.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065004/BDB065004.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065004/BDB065004.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065004/BDB065004.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065004/BDB065004.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50645120 IC50 140 nM Moderate DOI: 10.7270/Q2QC086X
PMID: 38838546 		1