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1-Acetyl-Beta-Carboline

E3L063151
Internal ID: BDB063151
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB063151/BDB063151.sdf
Basic Properties
Compound ID
E3L063151
Internal ID
BDB063151
Molecular formula
C13H10N2O
Molecular weight
210.236000
Exact mass
210.079313
XLogP
2.9187
TPSA
45.7500
HBA / HBD
2 / 1
Rotatable bonds
1
Heavy atoms / rings
16 / 3
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
NXZSUJKPVSDFNF-UHFFFAOYSA-N
SMILES
CC(=O)c1nccc2c1[nH]c1ccccc12
Aliases
BDBM50613090 (preferred) 1-Acetyl-Beta-Carboline (source_name) BDBM50613090 (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:BDBM50613090 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50613090 Open - 10.7270/Q2X92GJT PMID: 36876904
PubChem CID638667 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)c1nccc2c1[nH]c1ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063151/BDB063151.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063151/BDB063151.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063151/BDB063151.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063151/BDB063151.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063151/BDB063151.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:BDBM50613090 IC50 >10000 nM Low DOI: 10.7270/Q2X92GJT
PMID: 36876904 		1