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BDBM50613089

E3L063150
Internal ID: BDB063150
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB063150/BDB063150.sdf
Basic Properties
Compound ID
E3L063150
Internal ID
BDB063150
Molecular formula
C27H36N6O2
Molecular weight
476.625000
Exact mass
476.289974
XLogP
3.1428
TPSA
80.8100
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
35 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
WFAOJPLNRNZXIN-LXARNSNTSA-N
SMILES
Cc1cc(C(=O)NC2Nc3cccc(C)c3N2[C@H]2CCCCN(C(=O)/C=C/CN(C)C)C2)ccn1
Aliases
BDBM50613089 (preferred) N-[3-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-4-methyl-1,2-dihydrobenzimidazol-2-yl]-2-methylpyridine-4-carboxamide (source_name) BDBM50613089 (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:BDBM50613089 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50613089 Open - 10.7270/Q2X92GJT PMID: 36876904
PubChem CID171344856 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C(=O)NC2Nc3cccc(C)c3N2[C@H]2CCCCN(C(=O)/C=C/CN(C)C)C2)ccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063150/BDB063150.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063150/BDB063150.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063150/BDB063150.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063150/BDB063150.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063150/BDB063150.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:BDBM50613089 IC50 >10000 nM Low DOI: 10.7270/Q2X92GJT
PMID: 36876904 		1