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PARP11 inhibitor ITK7

E3L062077
Internal ID: BDB062077
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB062077/BDB062077.sdf
Basic Properties
Compound ID
E3L062077
Internal ID
BDB062077
Molecular formula
C17H14N4OS
Molecular weight
322.393000
Exact mass
322.088832
XLogP
2.6852
TPSA
71.5300
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
23 / 3
Activity summary
IC50 > 30000.00000000 nM
1 activity record(s) imported
InChIKey
VRECINGNBPANGK-UHFFFAOYSA-N
SMILES
CC#Cc1ccc2c(=O)[nH]c(CSc3ncccn3)nc2c1C
Aliases
BDBM50594012 (preferred) PARP11 inhibitor ITK7 (source_name) BDBM50594012 (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:BDBM50594012 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50594012 Open - 10.7270/Q26D5Z03 PMID: 35608571
PubChem CID137701959 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC#Cc1ccc2c(=O)[nH]c(CSc3ncccn3)nc2c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062077/BDB062077.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062077/BDB062077.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062077/BDB062077.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062077/BDB062077.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062077/BDB062077.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50594012 IC50 >30000 nM Low DOI: 10.7270/Q26D5Z03
PMID: 35608571 		1