Reaction Details Report a problem with these data
Target
Serine/threonine-protein phosphatase
Ligand
BDBM378885
Substrate
n/a
Meas. Tech.
Kinase Inhibition Assays
IC50
8.00±n/a nM
Citation
 Yang, S; Wei, Y 3-acetylenyl-pyrazole-pyrimidine derivative, and preparation method therefor and uses thereof US Patent  US10266537 Publication Date 4/23/2019 
Target
Name:
Serine/threonine-protein phosphatase
Synonyms:
calcineurin A1, putative | calmodulin-binding protein 1, putative | serine/threonine-protein phosphatase 2B catalytic subunit A1, putative
Type:
Enzyme Catalytic Domain
Mol. Mass.:
69558.03
Organism:
Candida dubliniensis CD36
Description:
gi_223640082
Residue:
607
Sequence:
MSGNTVQRNTEQINNALNAIQHRRTTTGNDLNHTNQRIISQNSINDKDYTIYITDDGEKYSTVERAVKSVDPPVTFKPKDEQVFLSNGKPNHQFLKQHFIHEGRLHEHQAIQILKQATHLLSKESNLLNVPAPVTICGDVHGQYYDLMKLFEVGGDPATTKYLFLGDYVDRGSFSIECLLYLYSLKINYPDTFWMLRGNHECRHLTEYFTFKNECLHKYSEQLYEECLVSFNALPLAAIMNEQFFCVHGGLSPQLTSLDSLRKLHRFREPPTKGLMCDLLWADPIEEYDEDNIDQEYVTNVVRGCSFAFTYKAACKFLDKTKLLSVIRAHEAQNAGYRMYKRTKTMGFPSLLTMFSAPNYLDSYNNKAAVLKYENNVMNIRQFNASPHPYWLPHFMDVFTWSLPFVGEKVTDMLVSILNVCTEEELDEDLPFSESEIGVATKTTKTTTPVSPVSPKAHPPSTRITSPYKSTKLVESDNNPNTNNDDSEMTLEEKKQALRNKIIAIGKMSRMFQVLREEQENVAHLKELNRGSLPKGSLLHGVDGLKNTINSFEEAKAADRINEALPPSPEDIQRLKQEKNTRIRQQIENQEMSGPVFQRLIRRLSQS
  
Inhibitor
Name:
BDBM378885
Synonyms:
US10266537, Compound 93
Type:
Small organic molecule
Emp. Form.:
C29H27F3N6O2
Mol. Mass.:
548.5589
SMILES:
Cc1ccc(NC(=O)c2ccc(C)c(c2)C(F)(F)F)cc1C#Cc1nn([C@H]2CC[C@H](O)CC2)c2ncnc(N)c12 |r,wU:26.27,wD:29.31,(-5.46,5.4,;-3.98,5.8,;-3.58,7.29,;-2.09,7.69,;-1,6.6,;.49,7,;1.57,5.91,;1.18,4.42,;3.06,6.31,;3.46,7.79,;4.95,8.19,;6.04,7.1,;7.53,7.5,;5.64,5.62,;4.15,5.22,;6.73,4.53,;8.22,4.93,;6.33,3.04,;7.82,3.44,;-1.4,5.11,;-2.89,4.71,;-3.29,3.22,;-3.68,1.74,;-4.08,.25,;-3.18,-1,;-4.08,-2.24,;-3.68,-3.73,;-2.2,-4.13,;-1.8,-5.62,;-2.89,-6.7,;-2.49,-8.19,;-4.38,-6.31,;-4.77,-4.82,;-5.55,-1.77,;-6.88,-2.54,;-8.22,-1.77,;-8.22,-.23,;-6.88,.54,;-6.88,2.08,;-5.55,-.23,)|
Structure:
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