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BDBM50004212

E3L043204
Internal ID: BDB043204
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB043204/BDB043204.sdf
Basic Properties
Compound ID
E3L043204
Internal ID
BDB043204
Molecular formula
C27H30N8O4S
Molecular weight
562.656000
Exact mass
562.211072
XLogP
3.6012
TPSA
145.4400
HBA / HBD
10 / 3
Rotatable bonds
8
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 573.00000000 nM
1 activity record(s) imported
InChIKey
WCHNXJKSQIUKDO-UHFFFAOYSA-N
SMILES
COC(=O)c1ccc(Nc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)n2)cc1
Aliases
BDBM50004212 (preferred) methyl 4-[[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoate (source_name) BDBM50004212 (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:BDBM50004212 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50004212 Open - 10.1016/j.ejmech.2014.03.027 PMID: 24681066
PubChem CID90654766 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1ccc(Nc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043204/BDB043204.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043204/BDB043204.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043204/BDB043204.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043204/BDB043204.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043204/BDB043204.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50004212 IC50 573 nM Moderate DOI: 10.1016/j.ejmech.2014.03.027
PMID: 24681066 		1