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Sugi Predict / Compounds / Dodecanoate

Dodecanoate

Dodecanoate

SCHEMBL5301290

CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].CCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCC(=O)[O-].CCCC[Sn+2]CCCC.[Sn+2]

nearest known ligand 0.58

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Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
▸ CA2 P00918 5/20 0.58
▸ FABP3 P05413 6/20 0.44
▸ NFKB1 P19838 1/20 0.43
▸ GPR84 Q9NQS5 1/20 0.42
▸ MAPK1 P28482 1/20 0.41
▸ CA1 P00915 1/20 0.41

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
Dodecanoate SCHEMBL16266110 0.97 CA2 (0.58) CA2FABP3NFKB1GPR84MAPK1
2-Ethylhexanoic Acid SCHEMBL9247433 0.89 CA2 (0.72) CA2NFKB1MAPK1CA1
2-Ethylhexanoic Acid SCHEMBL6328306 0.89 CA2 (0.72) CA2FABP3NFKB1GPR84MAPK1
2-Ethylhexanoic Acid SCHEMBL8913340 0.88 CA2 (0.70) CA2NFKB1MAPK1CA1
2-Ethylhexanoic Acid SCHEMBL4444995 0.88 CA2 (0.70) CA2NFKB1GPR84MAPK1CA1
2-Ethylhexanoic Acid SCHEMBL342218 0.88 CA2 (0.70) CA2NFKB1GPR84MAPK1CA1
2-Ethylhexanoic Acid SCHEMBL673434 0.88 CA2 (0.70) CA2NFKB1GPR84MAPK1CA1
2-Ethylhexanoic Acid SCHEMBL9116442 0.88 CA2 (0.70) CA2NFKB1GPR84MAPK1CA1
2-Ethylhexanoic Acid SCHEMBL31503113 0.88 CA2 (0.70) CA2FABP3NFKB1GPR84MAPK1
2-Ethylhexanoic Acid SCHEMBL29893966 0.88 CA2 (0.70) CA2FABP3NFKB1GPR84MAPK1

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 6 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20070213456-A1 One-step process for rapid structure repair SINGH RINA 2007-09-13 — — US disclosed
WO-2007016053-A2 ONE-STEP PROCESS FOR RAPID STRUCTURE REPAIR ASHLAND LICENSING AND INTELLECTUAL PROPERTY LLC (US) 2007-02-08 — — WO disclosed
US-20070026142-A1 One-step process for rapid structure repair SINGH RINA 2007-02-01 — — US disclosed
US-20060293428-A1 Two-step process for rapid structure repair ASHLAND LICENSING AND INTELLECTUAL PROPERTY LLC 2006-12-28 — — US disclosed
WO-2006127568-A2 ONE-STEP PROCESS FOR RAPID STRUCTURE REPAIR ASHLAND LICENSING AND INTELLECTUAL PROPERTY LLC (US) 2006-11-30 — — WO disclosed
WO-2006127564-A2 TWO-STEP PROCESS FOR RAPID STRUCTURE REPAIR ASHLAND LICENSING AND INTELLECTUAL PROPERTY LLC (US) 2006-11-30 — — WO disclosed