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Sugi Predict / Compounds / SCHEMBL7332565

SCHEMBL7332565

SCHEMBL7332565

C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(N)=O

nearest known ligand 0.62

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
▸ ERBB2 P04626 1/20 0.62
▸ GHSR Q92847 1/20 0.56
▸ CCKBR P32239 11/20 0.55
▸ ERAP2 Q6P179 1/20 0.54
▸ KISS1R Q969F8 1/20 0.53

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
SCHEMBL8176476 0.94 ERBB2 (0.63) ERBB2CCKBRERAP2KISS1R
SCHEMBL7329450 0.93 ERBB2 (0.64) ERBB2CCKBRERAP2KISS1R
SCHEMBL8182752 0.93 ERBB2 (0.64) ERBB2CCKBRERAP2KISS1R
SCHEMBL7324578 0.91 ERBB2 (0.64) ERBB2GHSRCCKBRERAP2KISS1R
SCHEMBL8182763 0.91 ERBB2 (0.67) ERBB2GHSRCCKBRERAP2KISS1R
SCHEMBL1369580 0.90 KISS1R (0.66) ERBB2ERAP2KISS1R
SCHEMBL7328007 0.89 ERBB2 (0.69) ERBB2CCKBRKISS1R
SCHEMBL10865665 0.89 ERAP2 (0.64) GHSRERAP2
SCHEMBL29488096 0.87 ACE (0.60) GHSRCCKBRERAP2
SCHEMBL30830320 0.86 ERAP2 (0.58) ERBB2CCKBRERAP2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0602194-A1 PEPTIDE INHIBITORS OF INFLAMMATION MEDIATED BY SELECTINS CENTOCOR, INC. (US) 1994-06-22 — — EP disclosed
WO-1994004568-A1 PEPTIDE INHIBITORS OF INFLAMMATION MEDIATED BY SELECTINS CENTOCOR, INC. (US) 1994-03-03 — — WO disclosed
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