SCHEMBL31182882

CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CO)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)O

nearest known ligand 0.62

Predicted protein targets (top 4)

	gene	UniProt	supporting neighbours	confidence
▸	CALCR	P30988	4/20	0.62

▸	OPRD1	P41143	9/20	0.60

▸	OPRM1	P35372	2/20	0.57

▸	OPRK1	P41145	2/20	0.57

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.

Compound	similarity	top predicted	shared targets
SCHEMBL29509550	0.88	OPRD1 (0.59)	CALCROPRD1OPRM1OPRK1
SCHEMBL29826838	0.88	OPRD1 (0.59)	CALCROPRD1OPRM1OPRK1
SCHEMBL30262225	0.88	CALCR (0.64)	CALCROPRD1
SCHEMBL30304511	0.87	CALCR (0.69)	CALCROPRD1
SCHEMBL30726573	0.87	CALCR (0.62)	CALCROPRD1OPRM1OPRK1
SCHEMBL30658198	0.87	CALCR (0.70)	CALCROPRD1OPRM1OPRK1
SCHEMBL30433441	0.86	CALCR (0.65)	CALCROPRD1
SCHEMBL31174217	0.85	KEAP1 (0.55)	CALCROPRD1OPRM1OPRK1
SCHEMBL31182792	0.85	CALCR (0.76)	CALCR
SCHEMBL29536416	0.85	OPRD1 (0.66)	CALCROPRD1OPRM1OPRK1

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

Patent	Title	Assignee	Published	Priority	Filing	Country	Status
US-20240350475-A1	TRIGONELLINE MITIGATES CARDIOMYOPATHY CAUSED BY SARS-COV-2 SPIKE PROTEIN UNDER OBESITY	UNIVERSITY OF SOUTH CAROLINA (US)	2024-10-24	—	—	US	disclosed