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Azd-4573

E3L059460
Internal ID: BDB059460
Activity data available Local docking-ready structure
Dock with P51948 Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB059460/BDB059460.sdf
Basic Properties
Compound ID
E3L059460
Internal ID
BDB059460
Molecular formula
C22H28ClN5O2
Molecular weight
429.952000
Exact mass
429.193153
XLogP
3.8142
TPSA
88.9100
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 1370.00000000 nM
2 activity record(s) imported
InChIKey
AVIWDYSJSPOOAR-LSDHHAIUSA-N
SMILES
CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3CC(C)(C)C4)c(Cl)cn2)C1
Aliases
BDBM50528817 (preferred) Azd-4573 (source_name) BDBM50528817 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P51948 MNAT1;CAP35;MAT1;RNF66
CDK-activating kinase assembly factor MAT1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50528817 medium
; target=Cyclin-H
Q92630 DYRK2
Dual specificity tyrosine-phosphorylation-regulated kinase 2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50528817 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50528817 Open - 10.1021/acs.jmedchem.0c01754 PMID: 33306391
PubChem CID124155204 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3CC(C)(C)C4)c(Cl)cn2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059460/BDB059460.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059460/BDB059460.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059460/BDB059460.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059460/BDB059460.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059460/BDB059460.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM50528817 IC50 1370 nM Low DOI: 10.1021/acs.jmedchem.0c01754
PMID: 33306391 		1
Dual specificity tyrosine-phosphorylation-regulated kinase 2
Q92630
E3 ligase component 		BindingDB:BDBM50528817 IC50 8620 nM Low DOI: 10.1021/acs.jmedchem.0c01754
PMID: 33306391 		1