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Sugi Predict / Compounds / SCHEMBL29697161

SCHEMBL29697161

SCHEMBL29697161

CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O

nearest known ligand 0.68

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
▸ CXCR4 P61073 13/20 0.68
▸ C5AR1 P21730 1/20 0.68
▸ CTSL P07711 3/20 0.64
▸ CTSS P25774 3/20 0.64
▸ CTSK P43235 3/20 0.64
▸ CTSH P09668 1/20 0.64
▸ MC4R P32245 1/20 0.61
▸ MC5R P33032 1/20 0.61
▸ MC3R P41968 1/20 0.61
▸ MC1R Q01726 1/20 0.61
▸ APLNR P35414 1/20 0.60

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
SCHEMBL30561567 0.91 C5AR1 (0.69) CXCR4C5AR1
SCHEMBL30432159 0.89 C5AR1 (0.73) CXCR4C5AR1
SCHEMBL30432050 0.89 KEAP1 (0.68) CXCR4C5AR1
SCHEMBL30355009 0.89 C5AR1 (0.64) CXCR4C5AR1CTSLCTSSCTSK
Trifluoroacetic Acid SCHEMBL29375947 0.89 C5AR1 (0.67) CXCR4C5AR1
SCHEMBL30429341 0.89 GLP1R (0.68) CXCR4C5AR1
SCHEMBL29900449 0.88 C5AR1 (0.64) CXCR4C5AR1CTSLCTSSCTSK
SCHEMBL29416022 0.88 CXCR4 (0.72) CXCR4C5AR1MC4RMC5RMC3R
SCHEMBL31183002 0.88 CXCR4 (0.71) CXCR4C5AR1MC4R
SCHEMBL31307939 0.88 CXCR4 (0.65) CXCR4C5AR1CTSLCTSSCTSK

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-11851664-B2 Methods for producing biochemicals using enzyme genes derived from a strain of Brevundimonas, and compositions made thereby Oakbio, Inc. (US) 2023-12-26 — — US disclosed
EP-4267551-A1 METHODS FOR PRODUCING BIOCHEMICALS USING ENZYME GENES DERIVED FROM A STRAIN OF BREVUNDIMONAS, AND COMPOSITIONS MADE THEREBY Oakbio Inc. (US) 2023-11-01 — — EP disclosed
WO-2022140493-A1 METHODS FOR PRODUCING BIOCHEMICALS USING ENZYME GENES DERIVED FROM A STRAIN OF BREVUNDIMONAS, AND COMPOSITIONS MADE THEREBY Oakbio, Inc. (US) 2022-06-30 — — WO disclosed
US-20220204979-A1 METHODS FOR PRODUCING BIOCHEMICALS USING ENZYME GENES DERIVED FROM A STRAIN OF BREVUNDIMONAS, AND COMPOSITIONS MADE THEREBY ARCOLOGY INC. (DBA BIOSPHERE) 2022-06-30 — — US disclosed
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