SCHEMBL29496923

N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CS)C(=O)O

nearest known ligand 0.62

Predicted protein targets (top 9)

	gene	UniProt	supporting neighbours	confidence
▸	BDKRB2	P30411	6/20	0.62

▸	OPRM1	P35372	6/20	0.56

▸	OPRD1	P41143	5/20	0.56

▸	F2	P00734	1/20	0.53

▸	C5AR1	P21730	1/20	0.52

▸	NMUR2	Q9GZQ4	2/20	0.52

▸	NMUR1	Q9HB89	2/20	0.52

▸	OPRK1	P41145	2/20	0.51

▸	CXCR4	P61073	1/20	0.51

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
SCHEMBL30549403	0.98	BDKRB2 (0.63)	BDKRB2OPRM1OPRD1F2C5AR1
SCHEMBL31289572	0.94	BDKRB2 (0.66)	BDKRB2OPRM1OPRD1F2C5AR1
SCHEMBL31289571	0.94	BDKRB2 (0.66)	BDKRB2OPRM1OPRD1F2C5AR1
SCHEMBL30526215	0.94	BDKRB2 (0.68)	BDKRB2OPRM1OPRD1F2C5AR1
SCHEMBL30672603	0.94	BDKRB2 (0.66)	BDKRB2OPRM1OPRD1F2C5AR1
SCHEMBL25335885	0.94	BDKRB2 (0.68)	BDKRB2OPRM1OPRD1F2C5AR1
SCHEMBL31289567	0.92	BDKRB2 (0.59)	BDKRB2OPRM1OPRD1F2NMUR2
SCHEMBL31289576	0.91	BDKRB2 (0.58)	BDKRB2OPRM1OPRD1NMUR2NMUR1
SCHEMBL30672572	0.91	BDKRB2 (0.72)	BDKRB2OPRM1OPRD1NMUR2NMUR1
SCHEMBL30526200	0.91	BDKRB2 (0.61)	BDKRB2OPRM1OPRD1F2C5AR1

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

Patent	Title	Assignee	Published	Priority	Filing	Country	Status
CN-114288426-A	Application of icatibant and derivatives thereof in preparation of tumor diagnosis and/or treatment reagents	江西中医药大学	2022-04-08	—	—	CN	claimed
CN-114288426-A	Application of icatibant and derivatives thereof in preparation of tumor diagnosis and/or treatment reagents	江西中医药大学	2022-04-08	—	—	CN	disclosed