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BDBM50540757

E3L059967
Internal ID: BDB059967
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB059967/BDB059967.sdf
Basic Properties
Compound ID
E3L059967
Internal ID
BDB059967
Molecular formula
C19H21N5OS
Molecular weight
367.478000
Exact mass
367.146681
XLogP
2.2324
TPSA
65.1200
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 9.30000000 nM
1 activity record(s) imported
InChIKey
AFXJUCILCGBUNX-UHFFFAOYSA-N
SMILES
O=c1[nH]c(SCCN2CCN(c3ccccn3)CC2)nc2ccccc12
Aliases
BDBM50540757 (preferred) 2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethylsulfanyl]-3H-quinazolin-4-one (source_name) BDBM50540757 (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:BDBM50540757 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50540757 Open - 10.1021/acsmedchemlett.9b00654 PMID: 32435397
PubChem CID136201717 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c(SCCN2CCN(c3ccccn3)CC2)nc2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059967/BDB059967.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059967/BDB059967.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059967/BDB059967.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059967/BDB059967.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059967/BDB059967.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50540757 IC50 9.3 nM Very high DOI: 10.1021/acsmedchemlett.9b00654
PMID: 32435397 		1