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BDBM371054

E3L016538
Internal ID: BDB016538
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB016538/BDB016538.sdf
Basic Properties
Compound ID
E3L016538
Internal ID
BDB016538
Molecular formula
C20H20N4O4S2
Molecular weight
444.538000
Exact mass
444.092597
XLogP
1.4404
TPSA
103.0600
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
IC50 > 150000.00000000 nM
1 activity record(s) imported
InChIKey
ZTRGGZMUZCZXTL-UHFFFAOYSA-N
SMILES
C#CCn1c(=O)n(Cc2cnc(C)s2)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21
Aliases
BDBM371054 (preferred) N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-1-prop-2-ynylquinazoline-6-sulfonamide (source_name) BDBM371054 (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:BDBM371054 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM371054 Open - 10.7270/Q21R6SSM
PubChem CID121398292 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C#CCn1c(=O)n(Cc2cnc(C)s2)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016538/BDB016538.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016538/BDB016538.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016538/BDB016538.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016538/BDB016538.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016538/BDB016538.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM371054 IC50 >150000 nM Low DOI: 10.7270/Q21R6SSM 1