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BDBM50236541

E3L049294
Internal ID: BDB049294
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB049294/BDB049294.sdf
Basic Properties
Compound ID
E3L049294
Internal ID
BDB049294
Molecular formula
C20H16N4O2
Molecular weight
344.374000
Exact mass
344.127326
XLogP
4.0931
TPSA
104.0300
HBA / HBD
3 / 4
Rotatable bonds
3
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 476.00000000 nM
1 activity record(s) imported
InChIKey
JJUHKRNDDMOYGK-UHFFFAOYSA-N
SMILES
NC(=O)Nc1ccc(-c2cnc3[nH]cc(-c4ccc(O)cc4)c3c2)cc1
Aliases
BDBM50236541 (preferred) [4-[3-(4-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]urea (source_name) BDBM50236541 (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:BDBM50236541 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50236541 Open - 10.1021/acs.jmedchem.6b01840 PMID: 28206758
PubChem CID137633814 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=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/BDB049294/BDB049294.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049294/BDB049294.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049294/BDB049294.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049294/BDB049294.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049294/BDB049294.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:BDBM50236541 IC50 476 nM Moderate DOI: 10.1021/acs.jmedchem.6b01840
PMID: 28206758 		1