Bioactivity Information

Brief Information of the Compound and Protein

Compound Name

Compound Info

(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-{2-[(2S,3R)-2-[(2S)-2-(2-{2-[(2S)-2-amino-3-phenylpropanamido]acetamido}acetamido)-3-phenylpropanamido]-3-hydroxybutanamido]acetamido}propanamido]-5-carbamimidamidopentanamido]hexanamido]-3-hydroxypropanamido]propanamido]-5-carbamimidamidopentanamido]hexanamido]-4-methylpentanamido]propanamido]butanediamido]-4-carbamoylbutanoic acid

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PubChem ID

CID: 44361543

SID: 14890950

Canonical SMILES	CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(O)=O Show/Hide
Compound Formula	C79H129N27O22

Compound Structure

Protein Name

Protein Info

Nociceptin receptor

Protein Classification

Membrane receptor

Family A G protein-coupled receptor

Peptide receptor (family A GPCR)

Short peptide receptor (family A GPCR)

Opioid receptor

Uniprot ID

P41146

Gene Name

OPRL1

Table of Molecular Bioactivities Related to the Compound and Protein

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000011	CHO Cell Line Info	Cricetulus griseus (Chinese hamster)	14
1	EC50 = 0.08 nM	TI LI LO TS
2	EC50 = 0.1148 nM	TI LI LO TS
3	EC50 = 0.2089 nM	TI LI LO TS
4	EC50 = 0.4266 nM	TI LI LO TS
5	EC50 = 0.912 nM	TI LI LO TS
6	EC50 = 1.047 nM	TI LI LO TS
7	EC50 = 3.6 nM	TI LI LO TS
8	EC50 = 8.1 nM	TI LI LO TS
9	Ki = 0.04898 nM	TI LI LO TS
10	Ki = 0.06 nM	TI LI LO TS
11	Ki = 0.08 nM	TI LI LO TS
12	Ki = 0.12 nM	TI LI LO TS
13	Ki = 0.214 nM	TI LI LO TS
14	Ki = 0.3162 nM	TI LI LO TS
CL000053	COS-7 Cell Line Info	Chlorocebus aethiops (Green monkey)	6
1	EC50 = 3.91 nM	TI LI LO TS
2	IC50 = 0.084 nM	TI LI LO TS
3	IC50 = 0.6 nM	TI LI LO TS
4	IC50 = 0.65 nM	TI LI LO TS
5	IC50 = 1.83 nM	TI LI LO TS
6	Kd = 0.19 nM	TI LI LO TS
CL000006	HEK293 Cell Line Info	Homo sapiens (Human)	7
1	EC50 = 0.23 nM	TI LI LO TS
2	EC50 = 0.45 nM	TI LI LO TS
3	EC50 = 1.5 nM	TI LI LO TS
4	IC50 = 1.3 nM	TI LI LO TS
5	Ki = 0.13 nM	TI LI LO TS
6	Ki = 0.3 nM	TI LI LO TS
7	Ki = 0.39 nM	TI LI LO TS

Biochemical Assays

1	EC50 = 63 nM
2	IC50 = 0.29 nM
3	IC50 = 1.5 nM
4	IC50 = 1.7 nM
5	IC50 = 2.1 nM
6	Ki = 0.18 nM
7	Ki = 0.48 nM
8	Ki = 0.55 nM

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About MolBiC

Correspondence

Prof. Feng ZHU

Prof. Leo, Lianyi Han