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1-(4-Methoxyphenyl)-2-methyl-3-nitro-1H-indol-6-ol

E3L063154
Internal ID: BDB063154
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB063154/BDB063154.sdf
Basic Properties
Compound ID
E3L063154
Internal ID
BDB063154
Molecular formula
C16H14N2O4
Molecular weight
298.298000
Exact mass
298.095357
XLogP
3.5613
TPSA
77.5300
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
VVZNWYXIOADGSW-UHFFFAOYSA-N
SMILES
COc1ccc(-n2c(C)c([N+](=O)[O-])c3ccc(O)cc32)cc1
Aliases
BDBM50613093 (preferred) 1-(4-Methoxyphenyl)-2-methyl-3-nitro-1H-indol-6-ol (source_name) BDBM50613093 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92630 DYRK2
Dual specificity tyrosine-phosphorylation-regulated kinase 2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50613093 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50613093 Open - 10.7270/Q2X92GJT PMID: 36876904
PubChem CID791637 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-n2c(C)c([N+](=O)[O-])c3ccc(O)cc32)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063154/BDB063154.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063154/BDB063154.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063154/BDB063154.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063154/BDB063154.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063154/BDB063154.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Dual specificity tyrosine-phosphorylation-regulated kinase 2
Q92630
E3 ligase component 		BindingDB:BDBM50613093 IC50 >10000 nM Low DOI: 10.7270/Q2X92GJT
PMID: 36876904 		1