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BDBM50590269

E3L061936
Internal ID: BDB061936
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB061936/BDB061936.sdf
Basic Properties
Compound ID
E3L061936
Internal ID
BDB061936
Molecular formula
C14H12N4OS
Molecular weight
284.344000
Exact mass
284.073182
XLogP
2.3138
TPSA
71.5300
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 800.00000000 nM
1 activity record(s) imported
InChIKey
ANAUZAZPUGQDNM-UHFFFAOYSA-N
SMILES
Cc1cccc2c(=O)[nH]c(CSc3ncccn3)nc12
Aliases
BDBM50590269 (preferred) 8-Methyl-2-[(Pyrimidin-2-Ylsulfanyl)methyl]quinazolin-4(1h)-One (source_name) BDBM50590269 (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:BDBM50590269 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50590269 Open - 10.7270/Q26D5Z03 PMID: 35608571
PubChem CID135566723 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc2c(=O)[nH]c(CSc3ncccn3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061936/BDB061936.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061936/BDB061936.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061936/BDB061936.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061936/BDB061936.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061936/BDB061936.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50590269 IC50 800 nM Moderate DOI: 10.7270/Q26D5Z03
PMID: 35608571 		1