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BDBM50543549

E3L060032
Internal ID: BDB060032
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB060032/BDB060032.sdf
Basic Properties
Compound ID
E3L060032
Internal ID
BDB060032
Molecular formula
C21H17ClN6O2
Molecular weight
420.860000
Exact mass
420.110151
XLogP
4.1573
TPSA
107.9500
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 190.00000000 nM
1 activity record(s) imported
InChIKey
GVBXGRYWKSAQLW-UHFFFAOYSA-N
SMILES
Cn1cc(-c2cnc(N)c(Oc3ccc(C(=O)Nc4ccc(Cl)cc4)cc3)n2)cn1
Aliases
BDBM50543549 (preferred) 4-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]oxy-N-(4-chlorophenyl)benzamide (source_name) BDBM50543549 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14965 AURKA;AIK;AIRK1;ARK1;AURA;AYK1;BTAK;IAK1;STK15;STK6
Aurora kinase A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50543549 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50543549 Open - 10.1016/j.bmc.2020.115351 PMID: 32035750
PubChem CID156016118 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2cnc(N)c(Oc3ccc(C(=O)Nc4ccc(Cl)cc4)cc3)n2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060032/BDB060032.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060032/BDB060032.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060032/BDB060032.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060032/BDB060032.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060032/BDB060032.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50543549 IC50 190 nM Moderate DOI: 10.1016/j.bmc.2020.115351
PMID: 32035750 		1