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BDBM50445840

E3L056499
Internal ID: BDB056499
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056499/BDB056499.sdf
Basic Properties
Compound ID
E3L056499
Internal ID
BDB056499
Molecular formula
C25H24N4O5S
Molecular weight
492.557000
Exact mass
492.146741
XLogP
3.0546
TPSA
130.1300
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 1280.00000000 nM
1 activity record(s) imported
InChIKey
DZRWXPIMJWIPGU-UHFFFAOYSA-N
SMILES
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)Cn3c(=O)[nH]c(=O)c4ccccc43)cc2C)c(C)c1
Aliases
BDBM50445840 (preferred) N-[4-[(2,4-dimethylphenyl)sulfamoyl]-3-methylphenyl]-2-(2,4-dioxoquinazolin-1-yl)acetamide (source_name) BDBM50445840 (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:BDBM50445840 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50445840 Open - 10.1016/j.bmcl.2013.12.048 PMID: 24388690
PubChem CID76321146 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)Cn3c(=O)[nH]c(=O)c4ccccc43)cc2C)c(C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056499/BDB056499.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056499/BDB056499.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056499/BDB056499.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056499/BDB056499.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056499/BDB056499.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50445840 IC50 1280 nM Low DOI: 10.1016/j.bmcl.2013.12.048
PMID: 24388690 		1