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Sugi Predict / Compounds / SCHEMBL7327449

SCHEMBL7327449

SCHEMBL7327449

CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CS)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)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)[C@@H](C)O

nearest known ligand 0.61

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
▸ ERBB2 P04626 1/20 0.61
▸ IL23R Q5VWK5 4/20 0.57
▸ KISS1R Q969F8 10/20 0.57
▸ NPBWR1 P48145 1/20 0.55
▸ UTS2R Q9UKP6 1/20 0.53
▸ GLP1R P43220 2/20 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
SCHEMBL8177162 0.96 ERBB2 (0.63) ERBB2IL23RKISS1RNPBWR1GLP1R
SCHEMBL8177170 0.94 ERBB2 (0.65) ERBB2IL23RKISS1RGLP1R
SCHEMBL30262220 0.87 ERBB2 (0.62) ERBB2GLP1R
SCHEMBL30116707 0.87 ERBB2 (0.59) ERBB2KISS1RNPBWR1GLP1R
SCHEMBL31243564 0.87 KISS1R (0.60) ERBB2KISS1RGLP1R
SCHEMBL30262173 0.87 ERAP2 (0.56) ERBB2IL23RKISS1R
SCHEMBL18854333 0.87 ERAP2 (0.57) KISS1RNPBWR1
SCHEMBL29427175 0.87 MAGI3 (0.59) ERBB2KISS1RUTS2RGLP1R
SCHEMBL30512525 0.87 KISS1R (0.66) IL23RKISS1R
SCHEMBL29404414 0.86 ERBB2 (0.61) ERBB2IL23RKISS1RGLP1R

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-6111065-A INHIBIT NEUTROPHIL ADHESION TO P-SELECTIN; ANTIINFLAMMATORY AGENTS; ANTICOAGULANTS; DIAGNOSTICS CENTOCOR, INC. (US) 2000-08-29 — — US disclosed
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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