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BDBM109209 VX-689

SMILES: OC(=O)[C@]1(Cc2cccc(Nc3nccs3)n2)CCC(CC1)Oc1cccc(Cl)c1F

InChI Key: InChIKey=LCVIRAZGMYMNNT-CWISFOPVSA-N

Data: 2 KI  3 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 109209   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Serine/threonine-protein kinase Aurora


(Homo sapiens (human))
BDBM109209
PNG
(VX-689)
Show SMILES OC(=O)[C@]1(Cc2cccc(Nc3nccs3)n2)CCC(CC1)Oc1cccc(Cl)c1F
Show InChI InChI=1S/C22H21ClFN3O3S/c23-16-4-2-5-17(19(16)24)30-15-7-9-22(10-8-15,20(28)29)13-14-3-1-6-18(26-14)27-21-25-11-12-31-21/h1-6,11-12,15H,7-10,13H2,(H,28,29)(H,25,26,27)/t15?,22-
PDB
MMDB

NCI pathway
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KEGG

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
Article
PubMed
0.0155n/a 3.88n/an/an/an/an/an/a



University of Tartu, Ravila 14A, 50411 Tartu (Estonia)



Assay Description
Threefold dilution series of inhibitors in assay buffer were prepared in wells of a microtiter plate (final concentration stating from 2uM), and TAMR...


Chembiochem 15: 443-50 (2014)

More data for this
Ligand-Target Pair
Aurora A/TPX2 (1-43)


(Homo sapiens (human)-Homo sapiens (Human))
BDBM109209
PNG
(VX-689)
Show SMILES OC(=O)[C@]1(Cc2cccc(Nc3nccs3)n2)CCC(CC1)Oc1cccc(Cl)c1F
Show InChI InChI=1S/C22H21ClFN3O3S/c23-16-4-2-5-17(19(16)24)30-15-7-9-22(10-8-15,20(28)29)13-14-3-1-6-18(26-14)27-21-25-11-12-31-21/h1-6,11-12,15H,7-10,13H2,(H,28,29)(H,25,26,27)/t15?,22-
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
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PC cid
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UniChem
Article
PubMed
2.17n/a 2.07E+3n/an/an/an/an/an/a



University of Tartu, Ravila 14A, 50411 Tartu (Estonia)



Assay Description
Threefold dilution series of inhibitors in assay buffer were prepared in wells of a microtiter plate (final concentration stating from 2uM), and TAMR...


Chembiochem 15: 443-50 (2014)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora


(Homo sapiens (human))
BDBM109209
PNG
(VX-689)
Show SMILES OC(=O)[C@]1(Cc2cccc(Nc3nccs3)n2)CCC(CC1)Oc1cccc(Cl)c1F
Show InChI InChI=1S/C22H21ClFN3O3S/c23-16-4-2-5-17(19(16)24)30-15-7-9-22(10-8-15,20(28)29)13-14-3-1-6-18(26-14)27-21-25-11-12-31-21/h1-6,11-12,15H,7-10,13H2,(H,28,29)(H,25,26,27)/t15?,22-
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.600n/an/an/an/an/an/a



University of Tartu, Ravila 14A, 50411 Tartu (Estonia)



Assay Description
Threefold dilution series of inhibitors in assay buffer were prepared in wells of a microtiter plate (final concentration stating from 2uM). Subseque...


Chembiochem 15: 443-50 (2014)

More data for this
Ligand-Target Pair