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Sugi Predict / Compounds / SCHEMBL19370528

SCHEMBL19370528

SCHEMBL19370528

C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CCCCCNC(=O)CCC(=O)Nc1nnc(S(N)(=O)=O)s1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)O

nearest known ligand 0.55

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
▸ CA1 P00915 19/20 0.55
▸ CA2 P00918 19/20 0.55
▸ CA9 Q16790 14/20 0.55
▸ CA4 P22748 14/20 0.55
▸ CA12 O43570 12/20 0.55
▸ CA14 Q9ULX7 12/20 0.55
▸ CA3 P07451 10/20 0.55
▸ CA6 P23280 10/20 0.55
▸ CA5A P35218 10/20 0.55
▸ CA7 P43166 10/20 0.55
▸ CA13 Q8N1Q1 10/20 0.55
▸ CA5B Q9Y2D0 10/20 0.55
▸ ALB P02768 1/20 0.55

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL19370519 0.95 CA1 (0.61) CA1CA2CA9CA4CA12
SCHEMBL19370498 0.89 CA9 (0.59) CA1CA2CA9CA4CA12
SCHEMBL19370525 0.83 CA1 (0.54) CA1CA2CA9CA4CA12
SCHEMBL20832191 0.80 CA9 (0.51) CA1CA2CA9CA4CA12
SCHEMBL16983571 0.78 CA9 (0.53) CA1CA2CA9CA4CA12
SCHEMBL26259415 0.77 CA1 (0.54) CA1CA2CA9CA4CA12
SCHEMBL18475601 0.76 CA9 (0.49) CA1CA2CA9CA4CA12
SCHEMBL19370529 0.75 CA9 (0.40) CA1CA2CA9CA4CA12
SCHEMBL19359112 0.73 CA1 (0.83) CA1CA2CA9CA4CA12
SCHEMBL19359120 0.73 CA2 (0.77) CA1CA2CA9CA4CA12

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 1 patent. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2017161144-A1 CARBONIC ANHYDRASE IX INHIBITOR CONJUGATES AND USES THEREOF ENDOCYTE, INC. (US) 2017-09-21 — — WO disclosed
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