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Lorecivivint

E3L061908
Internal ID: BDB061908
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB061908/BDB061908.sdf
Basic Properties
Compound ID
E3L061908
Internal ID
BDB061908
Molecular formula
C29H24FN7O
Molecular weight
505.557000
Exact mass
505.202637
XLogP
6.3539
TPSA
112.2400
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
38 / 6
Activity summary
IC50 unknown 6049.00000000 nM
1 activity record(s) imported
InChIKey
AQDWDWAYVBQMAM-UHFFFAOYSA-N
SMILES
CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5cncc(-c6cccc(F)c6)c5[nH]4)c3c2)c1
Aliases
BDBM50589392 (preferred) Lorecivivint (source_name) BDBM50589392 (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:BDBM50589392 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50589392 Open - 10.7270/Q2X92GJT PMID: 36876904
PubChem CID135565709 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5cncc(-c6cccc(F)c6)c5[nH]4)c3c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061908/BDB061908.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061908/BDB061908.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061908/BDB061908.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061908/BDB061908.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061908/BDB061908.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:BDBM50589392 IC50 6049 nM Low DOI: 10.7270/Q2X92GJT
PMID: 36876904 		1