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BDBM50236542

E3L049295
Internal ID: BDB049295
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB049295/BDB049295.sdf
Basic Properties
Compound ID
E3L049295
Internal ID
BDB049295
Molecular formula
C20H17N3O3S
Molecular weight
379.441000
Exact mass
379.099062
XLogP
3.9740
TPSA
95.0800
HBA / HBD
4 / 3
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 724.00000000 nM
1 activity record(s) imported
InChIKey
KOMXYYABYRRJBD-UHFFFAOYSA-N
SMILES
CS(=O)(=O)Nc1ccc(-c2cnc3[nH]cc(-c4ccc(O)cc4)c3c2)cc1
Aliases
BDBM50236542 (preferred) N-[4-[3-(4-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide (source_name) BDBM50236542 (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:BDBM50236542 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50236542 Open - 10.1021/acs.jmedchem.6b01840 PMID: 28206758
PubChem CID137643957 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)Nc1ccc(-c2cnc3[nH]cc(-c4ccc(O)cc4)c3c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049295/BDB049295.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049295/BDB049295.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049295/BDB049295.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049295/BDB049295.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049295/BDB049295.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:BDBM50236542 IC50 724 nM Moderate DOI: 10.1021/acs.jmedchem.6b01840
PMID: 28206758 		1