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Sugi Predict / Compounds / SCHEMBL21553589

SCHEMBL21553589

SCHEMBL21553589

CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C)NC1=O

nearest known ligand 0.59

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
▸ KLKB1 P03952 6/20 0.59
▸ ITGB3 P05106 1/20 0.58
▸ ITGB1 P05556 1/20 0.58
▸ ITGAV P06756 1/20 0.58
▸ ITGA5 P08648 1/20 0.58
▸ ITGB5 P18084 1/20 0.58
▸ ELANE P08246 4/20 0.55
▸ ERBB2 P04626 1/20 0.55
▸ KRAS P01116 5/20 0.53
▸ ST14 Q9Y5Y6 2/20 0.50
▸ F10 P00742 1/20 0.50
▸ F11 P03951 1/20 0.50
▸ KLK1 P06870 1/20 0.50
▸ KLK2 P20151 1/20 0.50
▸ KLK14 Q9P0G3 1/20 0.50
▸ KLK13 Q9UKR3 1/20 0.50
▸ KLK5 Q9Y337 1/20 0.50
▸ PIN1 Q13526 1/20 0.50

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
SCHEMBL21553618 0.90 KRAS (0.54) KLKB1ITGB3ITGB1ITGAVITGA5
SCHEMBL18257587 0.86 KLKB1 (0.65) KLKB1ITGB3ITGB1ITGAVITGA5
SCHEMBL21869407 0.86 TET2 (0.51) KLKB1ITGB3ITGB1ITGAVITGA5
SCHEMBL29666555 0.83 HDAC4 (0.57) KLKB1ITGB3ITGB1ITGAVITGA5
SCHEMBL29666785 0.82 HDAC4 (0.60) KLKB1ITGB3ITGB1ITGAVITGA5
SCHEMBL16128318 0.80 KLKB1 (0.62) KLKB1ITGB3ITGB1ITGAVITGA5
SCHEMBL16128560 0.80 KLKB1 (0.62) KLKB1ITGB3ITGB1ITGAVITGA5
SCHEMBL17815079 0.80 KLKB1 (0.62) KLKB1ITGB3ITGB1ITGAVITGA5
SCHEMBL29666543 0.79 PIN1 (0.58) ITGB3ITGB1ITGAVITGA5ITGB5
SCHEMBL29666877 0.79 HDAC4 (0.56) KLKB1ITGB3ITGB1ITGAVITGA5

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-3626732-A1 MACROCYCLIC INHIBITORS OF THE PD-1/PD-L1 AND CD80(B7-1)/PD-L1 PROTEIN/PROTEIN INTERACTIONS Bristol-Myers Squibb Company (US) 2020-03-25 — — EP disclosed
EP-2970390-B1 MACROCYCLIC INHIBITORS OF THE PD-1/PD-L1 AND CD80(B7-1)/PD-L1 PROTEIN/PROTEIN INTERACTIONS BRISTOL MYERS SQUIBB CO (US) 2019-11-06 — — EP disclosed