< Back to small molecule database

BDBM371073

E3L016543
Internal ID: BDB016543
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB016543/BDB016543.sdf
Basic Properties
Compound ID
E3L016543
Internal ID
BDB016543
Molecular formula
C18H20N4O5S
Molecular weight
404.448000
Exact mass
404.115441
XLogP
0.8757
TPSA
116.2000
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
IC50 > 150000.00000000 nM
1 activity record(s) imported
InChIKey
JXROTDVXUCWZRJ-UHFFFAOYSA-N
SMILES
Cc1cc(Cn2c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc3n(C)c2=O)on1
Aliases
BDBM371073 (preferred) 1-methyl-N-(1-methylcyclopropyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide (source_name) BDBM371073 (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:BDBM371073 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM371073 Open - 10.7270/Q21R6SSM
PubChem CID134169699 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Cn2c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc3n(C)c2=O)on1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016543/BDB016543.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016543/BDB016543.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016543/BDB016543.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016543/BDB016543.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016543/BDB016543.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM371073 IC50 >150000 nM Low DOI: 10.7270/Q21R6SSM 1