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BDBM50612926

E3L063126
Internal ID: BDB063126
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB063126/BDB063126.sdf
Basic Properties
Compound ID
E3L063126
Internal ID
BDB063126
Molecular formula
C27H29N7O3S
Molecular weight
531.642000
Exact mass
531.205259
XLogP
4.8932
TPSA
113.4400
HBA / HBD
9 / 1
Rotatable bonds
4
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 268.00000000 nM
1 activity record(s) imported
InChIKey
RRLZMTSNWJVIEZ-UHFFFAOYSA-N
SMILES
Cc1cnc(Nc2ccc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cn2)nc1-c1ccc2scnc2c1
Aliases
BDBM50612926 (preferred) Tert-butyl 4-[6-[[4-(1,3-benzothiazol-5-yl)-5-methylpyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate (source_name) BDBM50612926 (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:BDBM50612926 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50612926 Open - 10.7270/Q2TH8RXG PMID: 36800260
PubChem CID171343352 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cnc(Nc2ccc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cn2)nc1-c1ccc2scnc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063126/BDB063126.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063126/BDB063126.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063126/BDB063126.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063126/BDB063126.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063126/BDB063126.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:BDBM50612926 IC50 268 nM Moderate DOI: 10.7270/Q2TH8RXG
PMID: 36800260 		1