SCHEMBL29949577

CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)CC)C(C)C)[C@@H](C)O)C(C)C

nearest known ligand 0.69

Predicted protein targets (top 10)

	gene	UniProt	supporting neighbours	confidence
▸	CXCR4	P61073	5/20	0.69

▸	NPY1R	P25929	1/20	0.65

▸	NPY2R	P49146	1/20	0.65

▸	NPY4R	P50391	1/20	0.65

▸	NPY5R	Q15761	1/20	0.65

▸	GLP1R	P43220	6/20	0.64

▸	KEAP1	Q14145	2/20	0.63

▸	CALCR	P30988	3/20	0.62

▸	PTH1R	Q03431	1/20	0.60

▸	GCGR	P47871	1/20	0.59

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
SCHEMBL30658352	0.92	CXCR4 (0.71)	CXCR4NPY1RNPY2RNPY4RNPY5R
SCHEMBL31182822	0.92	NPY2R (0.68)	CXCR4NPY1RNPY2RNPY4RNPY5R
SCHEMBL30658320	0.91	NPY1R (0.68)	CXCR4NPY1RNPY2RNPY4RNPY5R
SCHEMBL30658335	0.91	KEAP1 (0.70)	CXCR4NPY1RNPY2RNPY4RNPY5R
SCHEMBL30658324	0.91	NPY2R (0.71)	CXCR4NPY1RNPY2RNPY4RNPY5R
SCHEMBL30658403	0.91	CXCR4 (0.71)	CXCR4NPY1RNPY2RNPY4RNPY5R
SCHEMBL30658318	0.91	CXCR4 (0.68)	CXCR4NPY1RNPY2RNPY4RNPY5R
SCHEMBL30658327	0.91	GLP1R (0.69)	CXCR4NPY1RNPY2RNPY4RNPY5R
SCHEMBL30712903	0.90	CXCR4 (0.65)	CXCR4NPY1RNPY2RNPY4RNPY5R
SCHEMBL29352195	0.89	NPY2R (0.70)	CXCR4NPY1RNPY2RNPY4RNPY5R

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
CN-113308448-B	Rice leaf color regulation gene WSS1 and encoding protein and application thereof	中国农业科学院作物科学研究所	2022-11-18	—	—	CN	disclosed