Bioactivity Information

Brief Information of the Compound and Protein

Compound Name

Compound Info

(4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(2S)-6-amino-1-[(2S)-2-{[(1S)-1-carbamoyl-2-methylpropyl]carbamoyl}pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamoyl}methyl)carbamoyl]-2-(1H-indol-3-yl)ethyl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-acetamido-3-hydroxypropanamido]-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanamido]-4-(methylsulfanyl)butanamido]butanoic acid

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PubChem ID

CID: 44273719

SID: 16336609

Canonical SMILES	CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(N)=O Show/Hide
Compound Formula	C77H109N21O19S

Compound Structure

Protein Name

Protein Info

Melanocortin receptor 4

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

P32245

Gene Name

MC4R

Table of Molecular Bioactivities Related to the Compound and Protein

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000404	BHK570 Cell Line Info	Mesocricetus auratus (Golden hamster)	1
1	EC50 = 3.4 nM	TI LI LO TS
CL000011	CHO Cell Line Info	Cricetulus griseus (Chinese hamster)	4
1	EC50 = 1.9 nM	TI LI LO TS
2	EC50 = 2.2 nM	TI LI LO TS
3	IC50 = 19 nM	TI LI LO TS
4	Ki = 21 nM	TI LI LO TS
CL000006	HEK293 Cell Line Info	Homo sapiens (Human)	25
1	EC50 = 0.65 nM	TI LI LO TS
2	EC50 = 1.8 nM	TI LI LO TS
3	EC50 = 2.1 nM	TI LI LO TS
4	EC50 = 2.6 nM	TI LI LO TS
5	EC50 = 2.9 nM	TI LI LO TS
6	EC50 = 6.1 nM	TI LI LO TS
7	EC50 = 7.1 nM	TI LI LO TS
8	EC50 = 9.2 nM	TI LI LO TS
9	EC50 = 18 nM	TI LI LO TS
10	EC50 = 21 nM	TI LI LO TS
11	EC50 = 24.4 nM	TI LI LO TS
12	EC50 = 27 nM	TI LI LO TS
13	EC50 = 89 nM	TI LI LO TS
14	EC50 = 156 nM	TI LI LO TS
15	IC50 = 5 nM	TI LI LO TS
16	Ki = 8.6 nM	TI LI LO TS
17	Ki = 9.3 nM	TI LI LO TS
18	Ki = 22 nM	TI LI LO TS
19	Ki = 25 nM	TI LI LO TS
20	Ki = 32 nM	TI LI LO TS
21	Ki = 116 nM	TI LI LO TS
22	Ki = 130 nM	TI LI LO TS
23	Ki = 137 nM	TI LI LO TS
24	Ki = 231 nM	TI LI LO TS
25	Ki = 257 nM	TI LI LO TS
CL000099	SaOS-2 Cell Line Info	Homo sapiens (Human)	1
1	EC50 = 72.9 nM	TI LI LO TS

Biochemical Assays

1	EC50 = 0.21 nM
2	IC50 = 5 nM
3	IC50 = 38.7 nM
4	Ki = 26 nM

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About MolBiC

Correspondence

Prof. Feng ZHU

Prof. Leo, Lianyi Han