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Bis-quinazolinone 5

E3L059972
Internal ID: BDB059972
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB059972/BDB059972.sdf
Basic Properties
Compound ID
E3L059972
Internal ID
BDB059972
Molecular formula
C24H26N6O2S2
Molecular weight
494.646000
Exact mass
494.155866
XLogP
2.6616
TPSA
97.9800
HBA / HBD
8 / 2
Rotatable bonds
8
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 90.00000000 nM
1 activity record(s) imported
InChIKey
RHCZTJJJLXGIDT-UHFFFAOYSA-N
SMILES
O=c1[nH]c(SCCN2CCN(CCSc3nc4ccccc4c(=O)[nH]3)CC2)nc2ccccc12
Aliases
BDBM50540762 (preferred) Bis-quinazolinone 5 (source_name) BDBM50540762 (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:BDBM50540762 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50540762 Open - 10.1021/acsmedchemlett.9b00654 PMID: 32435397
PubChem CID145996538 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c(SCCN2CCN(CCSc3nc4ccccc4c(=O)[nH]3)CC2)nc2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059972/BDB059972.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059972/BDB059972.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059972/BDB059972.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059972/BDB059972.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059972/BDB059972.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50540762 IC50 90 nM High DOI: 10.1021/acsmedchemlett.9b00654
PMID: 32435397 		1