< Back to small molecule database

BDBM50590271

E3L061938
Internal ID: BDB061938
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB061938/BDB061938.sdf
Basic Properties
Compound ID
E3L061938
Internal ID
BDB061938
Molecular formula
C15H14N4OS
Molecular weight
298.371000
Exact mass
298.088832
XLogP
2.6222
TPSA
71.5300
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 100.00000000 nM
1 activity record(s) imported
InChIKey
JNLILESBBKKTIC-UHFFFAOYSA-N
SMILES
Cc1cc(C)c2nc(CSc3ncccn3)[nH]c(=O)c2c1
Aliases
BDBM50590271 (preferred) 6,8-dimethyl-2-(pyrimidin-2-ylsulfanylmethyl)-3H-quinazolin-4-one (source_name) BDBM50590271 (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:BDBM50590271 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50590271 Open - 10.7270/Q2H70KS1 PMID: 34825190
PubChem CID168287766 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C)c2nc(CSc3ncccn3)[nH]c(=O)c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061938/BDB061938.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061938/BDB061938.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061938/BDB061938.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061938/BDB061938.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061938/BDB061938.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50590271 IC50 100 nM High DOI: 10.7270/Q2H70KS1
PMID: 34825190 		1