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BDBM50445843

E3L056502
Internal ID: BDB056502
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056502/BDB056502.sdf
Basic Properties
Compound ID
E3L056502
Internal ID
BDB056502
Molecular formula
C17H17N5O5S
Molecular weight
403.420000
Exact mass
403.095040
XLogP
0.3340
TPSA
156.1500
HBA / HBD
5 / 4
Rotatable bonds
6
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 410.00000000 nM
1 activity record(s) imported
InChIKey
UYCZDKHMVAILOX-UHFFFAOYSA-N
SMILES
NS(=O)(=O)Nc1ccc(NC(=O)CCn2c(=O)[nH]c(=O)c3ccccc32)cc1
Aliases
BDBM50445843 (preferred) 3-(2,4-dioxoquinazolin-1-yl)-N-[4-(sulfamoylamino)phenyl]propanamide (source_name) BDBM50445843 (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:BDBM50445843 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50445843 Open - 10.1016/j.bmcl.2013.12.048 PMID: 24388690
PubChem CID76317419 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NS(=O)(=O)Nc1ccc(NC(=O)CCn2c(=O)[nH]c(=O)c3ccccc32)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056502/BDB056502.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056502/BDB056502.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056502/BDB056502.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056502/BDB056502.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056502/BDB056502.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50445843 IC50 410 nM Moderate DOI: 10.1016/j.bmcl.2013.12.048
PMID: 24388690 		1