SCHEMBL31554820

N=C(N)NCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O

nearest known ligand 0.54

Predicted protein targets (top 13)

	gene	UniProt	supporting neighbours	confidence
▸	CXCR4	P61073	2/20	0.54

▸	IL23R	Q5VWK5	6/20	0.51

▸	PTH1R	Q03431	3/20	0.50

▸	GLP1R	P43220	1/20	0.50

▸	GCGR	P47871	1/20	0.50

▸	GIPR	P48546	1/20	0.50

▸	KISS1R	Q969F8	3/20	0.49

▸	PRMT1	Q99873	1/20	0.49

▸	GHSR	Q92847	1/20	0.48

▸	PRKACB	P22694	1/20	0.48

▸	CCKAR	P32238	1/20	0.48

▸	CCKBR	P32239	1/20	0.48

▸	C5AR1	P21730	1/20	0.48

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
SCHEMBL29894744	0.94	GHSR (0.53)	CXCR4IL23RKISS1RPRMT1GHSR
SCHEMBL30701871	0.94	IL23R (0.58)	CXCR4IL23RPTH1RGLP1RGCGR
SCHEMBL30701867	0.94	IL23R (0.58)	CXCR4IL23RPTH1RGLP1RGCGR
SCHEMBL31593244	0.92	GHSR (0.51)	IL23RPTH1RKISS1RGHSRPRKACB
SCHEMBL29939242	0.92	CXCR4 (0.59)	CXCR4PTH1RGLP1RGCGRGIPR
SCHEMBL31607064	0.92	ERAP2 (0.52)	CXCR4IL23RKISS1RCCKARCCKBR
SCHEMBL31593359	0.91	GHSR (0.56)	GHSRPRKACB
SCHEMBL29790108	0.91	GHSR (0.56)	GHSRPRKACB
SCHEMBL29609515	0.91	GHSR (0.56)	GHSRPRKACB
SCHEMBL29790169	0.91	GHSR (0.56)	GHSRPRKACB

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-2025094953-A1	ESTIMATION SYSTEM, METHOD FOR ESTIMATING MOLECULAR CONFORMATION, AND ESTIMATION PROGRAM	中外製薬株式会社	2025-05-08	—	—	WO	disclosed