< Back to small molecule database

BDBM50612944

E3L063144
Internal ID: BDB063144
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB063144/BDB063144.sdf
Basic Properties
Compound ID
E3L063144
Internal ID
BDB063144
Molecular formula
C21H18FN7OS
Molecular weight
435.488000
Exact mass
435.127757
XLogP
3.0764
TPSA
95.9300
HBA / HBD
8 / 2
Rotatable bonds
4
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 4.00000000 nM
1 activity record(s) imported
InChIKey
ZFJBVEUELDGTAM-UHFFFAOYSA-N
SMILES
O=C(c1ccc(Nc2ncc(F)c(-c3ccc4scnc4c3)n2)cn1)N1CCNCC1
Aliases
BDBM50612944 (preferred) [5-[[4-(1,3-Benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-2-pyridinyl]-piperazin-1-ylmethanone (source_name) BDBM50612944 (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:BDBM50612944 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50612944 Open - 10.7270/Q2TH8RXG PMID: 36800260
PubChem CID171345949 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccc(Nc2ncc(F)c(-c3ccc4scnc4c3)n2)cn1)N1CCNCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063144/BDB063144.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063144/BDB063144.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063144/BDB063144.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063144/BDB063144.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063144/BDB063144.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:BDBM50612944 IC50 4 nM Very high DOI: 10.7270/Q2TH8RXG
PMID: 36800260 		1