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BDBM50613098

E3L063159
Internal ID: BDB063159
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB063159/BDB063159.sdf
Basic Properties
Compound ID
E3L063159
Internal ID
BDB063159
Molecular formula
C29H33N3O3
Molecular weight
471.601000
Exact mass
471.252192
XLogP
6.5689
TPSA
78.4500
HBA / HBD
4 / 2
Rotatable bonds
9
Heavy atoms / rings
35 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
XKLPRHHLSQBUIC-UHFFFAOYSA-N
SMILES
CCN(CC)Cc1ccc(OC)c(-c2cc3c(-c4ccc(C(=O)O)c(C(C)C)c4)ccnc3[nH]2)c1
Aliases
BDBM50613098 (preferred) BDBM50613098 (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:BDBM50613098 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50613098 Open - 10.7270/Q2X92GJT PMID: 36876904
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CC)Cc1ccc(OC)c(-c2cc3c(-c4ccc(C(=O)O)c(C(C)C)c4)ccnc3[nH]2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063159/BDB063159.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063159/BDB063159.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063159/BDB063159.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063159/BDB063159.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063159/BDB063159.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:BDBM50613098 IC50 >10000 nM Low DOI: 10.7270/Q2X92GJT
PMID: 36876904 		1