CCR7 Ligand 1

• CAT Number: I016307
• CAS Number: 681514-83-0
• Molecular Formula: C22H29N5O5S
• Molecular Weight: 475.56
• Purity: ≥95%
• Synonyms: 3-[[4-[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N,6-trimethylbenzamide
• InChI: InChI=1S/C22H29N5O5S/c1-12-8-10-14(17(28)16(12)21(29)27(6)7)23-19-20(26-33(30,31)25-19)24-18(22(3,4)5)15-11-9-13(2)32-15/h8-11,18,28H,1-7H3,(H,23,25)(H,24,26)/t18-/m0/s1
• InChIKey: MAYXLCLBDVEYAL-SFHVURJKSA-N
• SMILES: CC1=C(C(=C(C=C1)NC2=NS(=O)(=O)NC2=NC(C3=CC=C(O3)C)C(C)(C)C)O)C(=O)N(C)C

CCR7 Ligand 1 (CCR7-Cmp2105) is an allosteric Ligand and antagonist for human CC chemokine receptor 7 (CCR7) with a Kd of 3 nM. CCR7 Ligand 1, thiadiazole-dioxide ligan, suppresses arrestin binding in response to activation by CCL19 with an IC50 of 7.3 μM[1].
CCR7 Ligand 1 (CCR7-Cmp2105) binds to a pocket at the intracellular part of CCR7 between the ends of TM1, TM2, TM3, and TM6 and the loop between TM7 and H8[1].
CCR7 Ligand 1 allosterically inhibits binding of the native chemokine CCL19 ligand in scintillation proximity assays (bottom) with an IC50 of 35 nM[1].
CCR7 Ligand 1 (20, 40, 60, 80, 100 μM) has dose-dependent thermo-stabilizing effect on CCR7[1].

Reference

[1]. Jaeger K, et al. Structural Basis for Allosteric Ligand Recognition in the Human CC Chemokine Receptor 7. Cell. 2019 Aug 22;178(5):1222-1230.e10.
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