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BDBM50594250

E3L062117
Internal ID: BDB062117
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB062117/BDB062117.sdf
Basic Properties
Compound ID
E3L062117
Internal ID
BDB062117
Molecular formula
C20H16N2O3S
Molecular weight
364.426000
Exact mass
364.088163
XLogP
3.5934
TPSA
83.0500
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
26 / 3
Activity summary
IC50 > 30000.00000000 nM
1 activity record(s) imported
InChIKey
RMIJZTKTCJJVSA-UHFFFAOYSA-N
SMILES
CC#Cc1ccc2c(=O)[nH]c(CSc3ccc(C(=O)O)cc3)nc2c1C
Aliases
BDBM50594250 (preferred) 4-[(8-methyl-4-oxidanylidene-7-prop-1-ynyl-3~{H}-quinazolin-2-yl)methylsulfanyl]benzoic acid (source_name) BDBM50594250 (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:BDBM50594250 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50594250 Open - 10.7270/Q26D5Z03 PMID: 35608571
PubChem CID137332079 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC#Cc1ccc2c(=O)[nH]c(CSc3ccc(C(=O)O)cc3)nc2c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062117/BDB062117.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062117/BDB062117.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062117/BDB062117.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062117/BDB062117.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062117/BDB062117.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50594250 IC50 >30000 nM Low DOI: 10.7270/Q26D5Z03
PMID: 35608571 		1