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BDBM371493

E3L016550
Internal ID: BDB016550
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB016550/BDB016550.sdf
Basic Properties
Compound ID
E3L016550
Internal ID
BDB016550
Molecular formula
C18H20FN5O4S2
Molecular weight
453.521000
Exact mass
453.094074
XLogP
1.1717
TPSA
115.9500
HBA / HBD
7 / 1
Rotatable bonds
7
Heavy atoms / rings
30 / 4
Activity summary
IC50 > 150000.00000000 nM
1 activity record(s) imported
InChIKey
XFDSEVCZBSTXSY-UHFFFAOYSA-N
SMILES
CCn1c(=O)n(Cc2nnc(C)s2)c(=O)c2cc(S(=O)(=O)NC3(CF)CC3)ccc21
Aliases
BDBM371493 (preferred) 1-ethyl-N-[1-(fluoromethyl)cyclopropyl]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide (source_name) BDBM371493 (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:BDBM371493 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM371493 Open - 10.7270/Q21R6SSM
PubChem CID121398761 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1c(=O)n(Cc2nnc(C)s2)c(=O)c2cc(S(=O)(=O)NC3(CF)CC3)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016550/BDB016550.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016550/BDB016550.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016550/BDB016550.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016550/BDB016550.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016550/BDB016550.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM371493 IC50 >150000 nM Low DOI: 10.7270/Q21R6SSM 1