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BDBM50444032

E3L056462
Internal ID: BDB056462
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056462/BDB056462.sdf
Basic Properties
Compound ID
E3L056462
Internal ID
BDB056462
Molecular formula
C19H20N4O4S
Molecular weight
400.460000
Exact mass
400.120526
XLogP
1.3805
TPSA
135.0100
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 1500.00000000 nM
1 activity record(s) imported
InChIKey
HHRFLQNTWASYFZ-UHFFFAOYSA-N
SMILES
CC(NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccc(S(N)(=O)=O)cc1
Aliases
BDBM50444032 (preferred) 3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[1-(4-sulfamoylphenyl)ethyl]propanamide (source_name) BDBM50444032 (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:BDBM50444032 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50444032 Open - 10.1021/jm401394u PMID: 24188023
PubChem CID135893474 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccc(S(N)(=O)=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056462/BDB056462.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056462/BDB056462.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056462/BDB056462.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056462/BDB056462.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056462/BDB056462.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50444032 IC50 1500 nM Low DOI: 10.1021/jm401394u
PMID: 24188023 		1