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BDBM371355

E3L016548
Internal ID: BDB016548
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB016548/BDB016548.sdf
Basic Properties
Compound ID
E3L016548
Internal ID
BDB016548
Molecular formula
C23H25FN6O4S2
Molecular weight
532.623000
Exact mass
532.136273
XLogP
1.8470
TPSA
120.8800
HBA / HBD
7 / 1
Rotatable bonds
8
Heavy atoms / rings
36 / 5
Activity summary
IC50 > 150000.00000000 nM
1 activity record(s) imported
InChIKey
QSHKKNSDUMYDCS-UHFFFAOYSA-N
SMILES
Cc1nc(C)c(Cn2c(=O)n(Cc3cnn(C)c3)c(=O)c3cc(S(=O)(=O)NC4(CF)CC4)ccc32)s1
Aliases
BDBM371355 (preferred) 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide (source_name) BDBM371355 (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:BDBM371355 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM371355 Open - 10.7270/Q21R6SSM
PubChem CID121398131 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(C)c(Cn2c(=O)n(Cc3cnn(C)c3)c(=O)c3cc(S(=O)(=O)NC4(CF)CC4)ccc32)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016548/BDB016548.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016548/BDB016548.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016548/BDB016548.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016548/BDB016548.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016548/BDB016548.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM371355 IC50 >150000 nM Low DOI: 10.7270/Q21R6SSM 1