SCHEMBL30571123

CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC

nearest known ligand 0.61

Predicted protein targets (top 9)

	gene	UniProt	supporting neighbours	confidence
▸	CALCRL	Q16602	6/20	0.61

▸	SLC6A2	P23975	1/20	0.54

▸	MAPK8	P45983	1/20	0.53

▸	MAPK9	P45984	1/20	0.53

▸	MAPK10	P53779	1/20	0.53

▸	RAMP1	O60894	1/20	0.51

▸	REN	P00797	1/20	0.49

▸	AGTR2	P50052	5/20	0.49

▸	AGTR1	P30556	4/20	0.49

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
SCHEMBL30712946	0.87	CALCRL (0.58)	CALCRLSLC6A2MAPK8MAPK9MAPK10
SCHEMBL18272188	0.86	CALCRL (0.72)	CALCRLSLC6A2MAPK8MAPK9MAPK10
SCHEMBL31465645	0.85	SLC6A2 (0.55)	CALCRLSLC6A2MAPK8MAPK9MAPK10
SCHEMBL30432286	0.85	CRHR1 (0.55)	CALCRLMAPK8MAPK9MAPK10
SCHEMBL30980376	0.85	MAPK8 (0.56)	CALCRLSLC6A2MAPK8MAPK9MAPK10
SCHEMBL31362696	0.84	CALCRL (0.57)	CALCRLSLC6A2RENAGTR2AGTR1
SCHEMBL29545383	0.84	MAPK8 (0.67)	MAPK8MAPK9MAPK10
SCHEMBL18272124	0.84	CALCRL (0.76)	CALCRLSLC6A2MAPK8MAPK9MAPK10
SCHEMBL29713810	0.84	CALCRL (0.54)	CALCRLSLC6A2RENAGTR2AGTR1
SCHEMBL31575685	0.83	CALCRL (0.56)	CALCRLSLC6A2RAMP1AGTR2AGTR1

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-20230263881-A1	Vaccine compositions for SARS-related coronaviruses and methods of use	ASCIONE RICHARD (US)	2023-08-24	—	—	US	disclosed