SCHEMBL29679838

CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](C)C(=O)NCC(=O)O

nearest known ligand 0.43

Predicted protein targets (top 9)

	gene	UniProt	supporting neighbours	confidence
▸	CALCRL	Q16602	4/20	0.43

▸	KEAP1	Q14145	1/20	0.42

▸	XIAP	P98170	1/20	0.42

▸	F2	P00734	5/20	0.42

▸	CALCR	P30988	3/20	0.40

▸	CXCR4	P61073	1/20	0.40

▸	MAPK8	P45983	1/20	0.40

▸	MAPK9	P45984	1/20	0.40

▸	MAPK10	P53779	1/20	0.40

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
SCHEMBL29679669	0.95	CALCRL (0.43)	CALCRLKEAP1XIAPF2CALCR
SCHEMBL29679565	0.95	XIAP (0.44)	CALCRLKEAP1XIAPF2MAPK8
SCHEMBL29680178	0.90	CALCRL (0.45)	CALCRLXIAPF2CALCR
SCHEMBL29679788	0.84	F2 (0.54)	F2CALCR
SCHEMBL30102186	0.81	XIAP (0.46)	XIAPF2
SCHEMBL31235886	0.78	XIAP (0.45)	CALCRLKEAP1XIAPF2
SCHEMBL30607218	0.78	OPRD1 (0.53)	CALCRLF2
SCHEMBL25524242	0.78	AGTR2 (0.50)	CALCRLXIAP
SCHEMBL30102036	0.78	XIAP (0.46)	CALCRLXIAP
SCHEMBL22484304	0.77	XIAP (0.50)	CALCRLXIAP

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
WO-2022069704-A2	IMMUNODIAGNOSTIC AGENTS AND METHODS FOR THE DETECTION AND DIFFERENTIATION OF CORONAVIRUS INFECTIONS	INSTITUT FÜR MOLEKULARE DIAGNOSTIK UND BIOANALYTIK (IMDB) GGMBH (DE)	2022-04-07	—	—	WO	disclosed