Bioactivity Information

Brief Information of the Compound and Protein

Compound Name

Compound Info

(3S,6S,9R,12S,15S,23S)-15-((S)-2-acetylamino-hexanoylamino)-9-benzyl-6-(3-guanidino-propyl)-12-(3H-imidazol-4-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18hexaaza-cyclotricosane-23-carboxylic acid amide

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PubChem ID

CID: 92432

SID: 16659180

Canonical SMILES	CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O)C(N)=O Show/Hide
Compound Formula	C50H69N15O9

Compound Structure

Protein Name

Protein Info

Melanocyte-stimulating hormone receptor

Protein Classification

Membrane receptor

Family A G protein-coupled receptor

Peptide receptor (family A GPCR)

Short peptide receptor (family A GPCR)

Melanocortin receptor

Uniprot ID

Q01726

Gene Name

MC1R

Table of Molecular Bioactivities Related to the Compound and Protein

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000045	A-375 Cell Line Info	Homo sapiens (Human)	2
1	EC50 = 110 nM	TI LI LO TS
2	IC50 = 6.7 nM	TI LI LO TS
CL000006	HEK293 Cell Line Info	Homo sapiens (Human)	12
1	EC50 < 0.03162 nM	TI LI LO TS
2	EC50 = 0.3 nM	TI LI LO TS
3	EC50 = 1 nM	TI LI LO TS
4	EC50 = 1.02 nM	TI LI LO TS
5	EC50 = 1.8 nM	TI LI LO TS
6	EC50 = 4.4 nM	TI LI LO TS
7	IC50 = 0.1 nM	TI LI LO TS
8	IC50 = 0.2 nM	TI LI LO TS
9	IC50 = 1 nM	TI LI LO TS
10	IC50 = 1.2 nM	TI LI LO TS
11	IC50 = 1.9 nM	TI LI LO TS
12	Ki = 0.1122 nM	TI LI LO TS
CL000154	HEK293-EBNA1-6E Cell Line Info	Homo sapiens (Human)	1
1	EC50 < 0.03162 nM	TI LI LO TS
CL000309	NCTC clone 929 Cell Line Info	Mus musculus (Mouse)	1
1	EC50 = 0.19 nM	TI LI LO TS
CL000058	T-REx-293 Cell Line Info	Homo sapiens (Human)	1
1	EC50 < 0.05012 nM	TI LI LO TS

Biochemical Assays

1	EC50 = 0.1 nM
2	IC50 = 0.25 nM
3	IC50 = 1 nM

Cite

About MolBiC

Correspondence

Prof. Feng ZHU

Prof. Leo, Lianyi Han