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    InvivoChem Cat #: V4432
    CAS #: 1007647-73-5Purity ≥98%

    Description: Smurf1-IN-A01 is a novel, potent, high affinity and selective inhibitor of E3 ubiquitin-protein ligase Smurf1 (Smad ubiquitination regulatory factor-1) with Kd value of 3.7 nM. It disturbs Smurf1-Smad1/5 interaction and blocks Smurf1 mediated Smad1/5 ubiquitination. Smurf1-IN-A01 increases responsiveness to BMP-2 in myoblasts and osteoblasts. The ubiquitin ligase Smad ubiquitination regulatory factor-1 (Smurf1) negatively regulates bone morphogenetic protein (BMP) pathway by ubiquitinating certain signal components for degradation. Thus, it can be an eligible pharmacological target for increasing BMP signal responsiveness. 

    References:  2014 May 14;4:4965. 

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    Name: Smurf1-IN-A01
    CAS#: 1007647-73-5
    Chemical Formula: C22H20ClF3N4O3S
    Exact Mass: 512.0897
    Molecular Weight: 512.93
    Elemental Analysis: C, 51.52; H, 3.93; Cl, 6.91; F, 11.11; N, 10.92; O, 9.36; S, 6.25
    Storage-20℃ for 3 years in powder form
    -80℃ for 2 years in solvent
    Technical InformationSynonym: Smurf1-IN-A01; Smurf1INA01; Smurf1 IN A01; Smurf1 inhibitor A01; Smurf1-inhibitor-A01;
    IUPAC/Chemical Name: [4-[[4-Chloro-3-(trifluoromethyl)phenyl]sulfonyl]-1-piperazinyl][4-(5-methyl-1H-pyrazol-1-yl)phenyl]-methanone
    InChi Code: InChI=1S/C22H20ClF3N4O3S/c1-15-8-9-27-30(15)17-4-2-16(3-5-17)21(31)28-10-12-29(13-11-28)34(32,33)18-6-7-20(23)19(14-18)22(24,25)26/h2-9,14H,10-13H2,1H3
    SMILES Code: O=C(N1CCN(S(=O)(C2=CC=C(Cl)C(C(F)(F)F)=C2)=O)CC1)C3=CC=C(N4N=CC=C4C)C=C3

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    Primary selection of potential bio-active compounds. (a) Determination of the efficacy of various selected compounds of enhancing BMP induced ALP activity. (b) Chemical structures of A01 and A17.   2014 May 14;4:4965.


    Selective compounds stabilize Smad1/5 protein level.  2014 May 14;4:4965.


    Selective compounds impair Smurf1-mediated Smad1/5 degradation.  2014 May 14;4:4965.


    Selective compounds enhance BMP-2 signaling responsiveness.


    Predicted binding modes of selective compounds to the defined pocket.  2014 May 14;4:4965.


    Selective compounds potentiate BMP-2 induced osteoblastic activity.  2014 May 14;4:4965.


    Binding pocket definition and in silico screening. a) Refined structure of the Smurf1 WW1 domain bound to the diphosphorylated (pS210/pS214) region of the Smad1 linker. (b) Refined structure of the Smurf1 WW1 domain bound to the monophosphorylated (pS214) region of the Smad1 linker. (c) Receptor model of the Smurf1 WW1 domain (multiple colored) and diphosphorylated (pS210/pS214) region of the Smad1 linker (yellow). (d) Workflow of in silicoscreening.


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