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(1-Chloro-7-Methoxy-9h-Beta-Carbolin-9-Yl)acetonitrile

E3L057329
Internal ID: BDB057329
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB057329/BDB057329.sdf
Basic Properties
Compound ID
E3L057329
Internal ID
BDB057329
Molecular formula
C14H10ClN3O
Molecular weight
271.707000
Exact mass
271.051240
XLogP
3.3751
TPSA
50.8400
HBA / HBD
3 / 0
Rotatable bonds
2
Heavy atoms / rings
19 / 3
Activity summary
IC50 unknown 814.00000000 nM
1 activity record(s) imported
InChIKey
BKIAHCJPMJSHSQ-UHFFFAOYSA-N
SMILES
COc1ccc2c3ccnc(Cl)c3n(CC#N)c2c1
Aliases
BDBM50466843 (preferred) (1-Chloro-7-Methoxy-9h-Beta-Carbolin-9-Yl)acetonitrile (source_name) BDBM50466843 (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:BDBM50466843 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50466843 Open - 10.7270/Q2X92GJT PMID: 36876904
PubChem CID91664024 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c3ccnc(Cl)c3n(CC#N)c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057329/BDB057329.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057329/BDB057329.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057329/BDB057329.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057329/BDB057329.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057329/BDB057329.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:BDBM50466843 IC50 814 nM Moderate DOI: 10.7270/Q2X92GJT
PMID: 36876904 		1