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BDBM50434611

E3L056014
Internal ID: BDB056014
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB056014/BDB056014.sdf
Basic Properties
Compound ID
E3L056014
Internal ID
BDB056014
Molecular formula
C28H36N10O2
Molecular weight
544.664000
Exact mass
544.302270
XLogP
4.2777
TPSA
140.1300
HBA / HBD
9 / 4
Rotatable bonds
7
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 120.00000000 nM
1 activity record(s) imported
InChIKey
CTKQPPMTGQKFRE-UHFFFAOYSA-N
SMILES
Cc1nc(Nc2cc(-c3ccc(CNC(=O)Nc4cc(C(C)(C)C)on4)cc3)n[nH]2)cc(N2CCN(C)CC2)n1
Aliases
BDBM50434611 (preferred) 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[[4-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]urea (source_name) BDBM50434611 (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:BDBM50434611 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50434611 Open - 10.1016/j.bmc.2013.03.083 PMID: 23618709
PubChem CID70654979 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(Nc2cc(-c3ccc(CNC(=O)Nc4cc(C(C)(C)C)on4)cc3)n[nH]2)cc(N2CCN(C)CC2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056014/BDB056014.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056014/BDB056014.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056014/BDB056014.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056014/BDB056014.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056014/BDB056014.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50434611 IC50 120 nM Moderate DOI: 10.1016/j.bmc.2013.03.083
PMID: 23618709 		1