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BDBM50543546

E3L060029
Internal ID: BDB060029
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB060029/BDB060029.sdf
Basic Properties
Compound ID
E3L060029
Internal ID
BDB060029
Molecular formula
C22H18ClN5O3
Molecular weight
435.871000
Exact mass
435.109817
XLogP
5.0286
TPSA
116.1600
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 458.00000000 nM
1 activity record(s) imported
InChIKey
ABPYUTLLWASPRF-UHFFFAOYSA-N
SMILES
Cc1noc(C)c1-c1cnc(N)c(Oc2ccc(C(=O)Nc3ccc(Cl)cc3)cc2)n1
Aliases
BDBM50543546 (preferred) 4-[3-amino-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]oxy-N-(4-chlorophenyl)benzamide (source_name) BDBM50543546 (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:BDBM50543546 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50543546 Open - 10.1016/j.bmc.2020.115351 PMID: 32035750
PubChem CID156014146 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1noc(C)c1-c1cnc(N)c(Oc2ccc(C(=O)Nc3ccc(Cl)cc3)cc2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060029/BDB060029.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060029/BDB060029.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060029/BDB060029.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060029/BDB060029.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060029/BDB060029.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50543546 IC50 458 nM Moderate DOI: 10.1016/j.bmc.2020.115351
PMID: 32035750 		1