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BDBM50236548

E3L049301
Internal ID: BDB049301
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB049301/BDB049301.sdf
Basic Properties
Compound ID
E3L049301
Internal ID
BDB049301
Molecular formula
C20H15N3O3
Molecular weight
345.358000
Exact mass
345.111341
XLogP
3.8934
TPSA
98.2400
HBA / HBD
4 / 4
Rotatable bonds
3
Heavy atoms / rings
26 / 4
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
CMLCCTPKLYKIJA-UHFFFAOYSA-N
SMILES
O=C(Nc1cccc(O)c1)c1c[nH]c2ncc(-c3ccc(O)cc3)cc12
Aliases
BDBM50236548 (preferred) N-(3-hydroxyphenyl)-5-(4-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide (source_name) BDBM50236548 (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:BDBM50236548 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50236548 Open - 10.1021/acs.jmedchem.6b01840 PMID: 28206758
PubChem CID137658722 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1cccc(O)c1)c1c[nH]c2ncc(-c3ccc(O)cc3)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049301/BDB049301.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049301/BDB049301.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049301/BDB049301.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049301/BDB049301.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049301/BDB049301.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:BDBM50236548 IC50 >1000 nM Moderate DOI: 10.1021/acs.jmedchem.6b01840
PMID: 28206758 		1