CodeUK1
Name3-{(1S)-1-[5-(2,2-dimethylmorpholin-4-yl)-2-{(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methyl-1H-indazol-5-yl)-2-oxo-2,3-dihydro-1H-imidazol-1-yl]-4-methyl-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-indol-1-yl]butyl}-1,2,4-oxadiazol-5(4H)-one
Synonyms
Identifier3-[(1~{S})-1-[5-(2,2-dimethylmorpholin-4-yl)-2-[[(4~{S})-2-(4-fluoranyl-3,5-dimethyl-phenyl)-3-[3-(4-fluoranyl-1-methyl-indazol-5-yl)-2-oxidanylidene-imidazol-1-yl]-4-methyl-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]carbonyl]indol-1-yl]butyl]-4~{H}-1,2,4-oxadiazol-5-one
FormulaC47 H49 F2 N11 O5
Molecular Weight885.959
SMILESCCC[C@@H](C1=NOC(=O)N1)n2c3ccc(cc3cc2C(=O)N4CCc5c(c(n(n5)c6cc(c(c(c6)C)F)C)N7C=CN(C7=O)c8ccc9c(c8F)cnn9C)[C@@H]4C)N1CCOC(C1)(C)C
PubChem154584718
Formal Charge0
Total Atoms114
Total Chiral Atoms2
Total Bonds123
Total Aromatic Bonds31
Networks1
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This ligand is also present in the following network:
Show PDB Class SubFamily Type SubType Species Orthosteric Ligand Other Ligand(s) Protein Partners Resolution Date DOI
6X19 B1 Peptide Glucagon GLP-1 Homo sapiens CHU-128 - Gs/Beta1/Gamma2 2.1 2020-09-09 10.1016/j.molcel.2020.09.020

A 2D representation of the interactions of UK1 in 6X19
colored according to ConSurf Conservation Grade (See documentation): 

 n/a   1    2    3    4    5    6    7    8    9  

(Click to enlarge 🔍)
Node1 Node2 LinkStrength Comm IsNode1Hub? IsNode2Hub? Node1Cons Node2Cons Node1Shell Node2Shell
R:R:P137 R:R:T29 10.49 1 Yes No 3 2 1 2
R:R:Q140 R:R:T29 5.67 0 No No 4 2 2 2
R:R:S136 R:R:S31 3.26 1 Yes No 1 4 2 2
R:R:S31 R:R:Y205 5.09 0 No Yes 4 3 2 1
R:R:L32 R:R:Y205 14.07 0 No Yes 4 3 2 1
R:R:Q37 R:R:W33 7.67 1 Yes Yes 4 3 2 1
R:R:Q221 R:R:W33 25.19 1 Yes Yes 4 3 2 1
R:R:C296 R:R:W33 3.92 1 No Yes 9 3 2 1
R:R:T298 R:R:W33 13.34 1 No Yes 5 3 1 1
R:R:W33 W:W:?99 20.57 1 Yes Yes 3 0 1 0
R:R:E34 W:W:?99 5.52 0 No Yes 4 0 1 0
R:R:Q221 R:R:Q37 10.24 1 Yes Yes 4 4 2 2
R:R:P137 R:R:S136 5.34 1 Yes Yes 3 1 1 2
R:R:E138 R:R:S136 10.06 1 Yes Yes 2 1 1 2
R:R:E138 R:R:P137 3.14 1 Yes Yes 2 3 1 1
R:R:P137 W:W:?99 11.4 1 Yes Yes 3 0 1 0
R:R:E138 R:R:Y205 5.61 1 Yes Yes 2 3 1 1
R:R:E138 W:W:?99 15.34 1 Yes Yes 2 0 1 0
R:R:L141 R:R:Q140 5.32 1 Yes No 5 4 1 2
R:R:L141 R:R:L144 4.15 1 Yes Yes 5 6 1 1
R:R:F381 R:R:L141 3.65 0 No Yes 4 5 2 1
R:R:L141 W:W:?99 9.61 1 Yes Yes 5 0 1 0
R:R:F385 R:R:L144 25.58 0 No Yes 6 6 2 1
R:R:L144 W:W:?99 3.85 1 Yes Yes 6 0 1 0
R:R:Y145 R:R:Y148 7.94 1 Yes No 5 7 1 1
R:R:D198 R:R:Y145 10.34 1 Yes Yes 7 5 1 1
R:R:Y145 W:W:?99 8.14 1 Yes Yes 5 0 1 0
R:R:D198 R:R:Y148 5.75 1 Yes No 7 7 1 1
R:R:Y148 W:W:?99 3.8 1 No Yes 7 0 1 0
R:R:D198 R:R:V194 4.38 1 Yes No 7 7 1 2
R:R:K197 R:R:M233 8.64 1 No No 6 6 1 1
R:R:K197 W:W:?99 10.45 1 No Yes 6 0 1 0
R:R:D198 W:W:?99 5.66 1 Yes Yes 7 0 1 0
R:R:L201 R:R:Y205 3.52 1 No Yes 7 3 1 1
R:R:L201 W:W:?99 8.33 1 No Yes 7 0 1 0
R:R:K202 W:W:?99 7.83 0 No Yes 4 0 1 0
R:R:M204 R:R:Y220 11.97 0 No No 3 3 2 1
R:R:Y205 W:W:?99 3.8 1 Yes Yes 3 0 1 0
R:R:C226 R:R:Y220 12.1 0 No No 9 3 2 1
R:R:Y220 W:W:?99 7.6 0 No Yes 3 0 1 0
R:R:C226 R:R:C296 7.28 0 No No 9 9 2 2
R:R:V229 W:W:?99 4.83 0 No Yes 7 0 1 0
R:R:F230 R:R:Q234 9.37 1 No No 5 7 1 2
R:R:F230 R:R:W284 7.02 1 No Yes 5 8 1 2
R:R:F230 W:W:?99 5.08 1 No Yes 5 0 1 0
R:R:M233 W:W:?99 3.27 1 No Yes 6 0 1 0
R:R:Q234 R:R:W284 10.95 1 No Yes 7 8 2 2
R:R:C296 R:R:T298 3.38 1 No No 9 5 2 1
R:R:T298 W:W:?99 15.7 1 No Yes 5 0 1 0
R:R:F381 R:R:F385 6.43 0 No No 4 6 2 2
R:R:M233 R:R:S193 3.07 1 No No 6 6 1 2
R:R:L141 R:R:L384 2.77 1 Yes No 5 5 1 2
R:R:L144 R:R:L384 2.77 1 Yes No 6 5 1 2
R:R:A200 W:W:?99 1.46 0 No Yes 4 0 1 0
R:R:L142 R:R:Y145 1.17 0 No Yes 3 5 2 1
StatisticsValue
Average Number Of Links19.00
Average Number Of Links With An Hub8.00
Average Interaction Strength8.01
Average Nodes In Shell38.00
Average Hubs In Shell13.00
Average Links In Shell55.00
Average Links Mediated by Hubs In Shell46.00
Physico-chemical properties of the nodes interacting with this ligand (click to enlarge 🔍)
Location of the nodes interacting with this ligand (click to enlarge 🔍)
StatisticsValue
Average Number Of Links19.00
Average Number Of Links With An Hub8.00
Average Interaction Strength8.01
Average Nodes In Shell38.00
Average Hubs In Shell13.00
Average Links In Shell55.00
Average Links Mediated by Hubs In Shell46.00

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Physico-chemical properties of the nodes interacting with this ligand

(Click to enlarge 🔍)

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Location of the nodes interacting with this ligand

(Click to enlarge 🔍)