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MK-5108

E3L004429
Internal ID: BDB004429
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004429/BDB004429.sdf
Basic Properties
Compound ID
E3L004429
Internal ID
BDB004429
Molecular formula
C22H21ClFN3O3S
Molecular weight
461.946000
Exact mass
461.097618
XLogP
5.7093
TPSA
84.3400
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
31 / 4
Activity summary
Ki unknown 0.01550000 nM
3 activity record(s) imported
InChIKey
LCVIRAZGMYMNNT-UHFFFAOYSA-N
SMILES
O=C(O)C1(Cc2cccc(Nc3nccs3)n2)CCC(Oc2cccc(Cl)c2F)CC1
Aliases
BDBM109209 (preferred) MK-5108 (source_name) BDBM109209 (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:BDBM109209 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM109209 Open - 10.1002/cbic.201300613 PMID: 24403173
PubChem CID24748204 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)C1(Cc2cccc(Nc3nccs3)n2)CCC(Oc2cccc(Cl)c2F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004429/BDB004429.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004429/BDB004429.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004429/BDB004429.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004429/BDB004429.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004429/BDB004429.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM109209 IC50 0.6 nM Very high DOI: 10.1002/cbic.201300613
PMID: 24403173 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM109209 Ki 0.0155 nM Very high DOI: 10.1002/cbic.201300613
PMID: 24403173 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM109209 Ki 2.17 nM Very high DOI: 10.1002/cbic.201300613
PMID: 24403173 		1