Brief Information of the Compound and Protein
Compound Name
 Compound Info 
(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
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 PubChem ID
CID: 439302
SID: 14865724
Canonical SMILES
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O
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Compound Formula C43H66N12O12S2
Compound Structure
Protein Name
 Protein Info 
Oxytocin receptor
Protein Classification
Membrane receptor
>
Family A G protein-coupled receptor
>
Peptide receptor (family A GPCR)
>
Short peptide receptor (family A GPCR)
>
Vasopressin and oxytocin receptor
Uniprot ID
P30559
Gene Name
OXTR
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)  4
1
EC50 = 0.04 nM
   TI
   LI
   LO
   TS
2
EC50 = 0.3 nM
   TI
   LI
   LO
   TS
3
EC50 = 10.8 nM
   TI
   LI
   LO
   TS
4
Ki = 0.44 nM
   TI
   LI
   LO
   TS
CL000941 CHO-DUKX-A2
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  2
1
EC50 = 3 nM
   TI
   LI
   LO
   TS
2
Ki = 0.8 nM
   TI
   LI
   LO
   TS
CL000026 CHO-K1
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  3
1
EC50 = 1.28 nM
   TI
   LI
   LO
   TS
2
EC50 = 2.29 nM
   TI
   LI
   LO
   TS
3
EC50 = 2.3 nM
   TI
   LI
   LO
   TS
CL000109 COS-1
 Cell Line Info 
Chlorocebus aethiops (Green monkey)  2
1
EC50 = 15 nM
   TI
   LI
   LO
   TS
2
Ki = 0.79 nM
   TI
   LI
   LO
   TS
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  9
1
EC50 = 0.01 nM
   TI
   LI
   LO
   TS
2
EC50 = 2.1 nM
   TI
   LI
   LO
   TS
3
EC50 = 5 nM
   TI
   LI
   LO
   TS
4
EC50 = 9 nM
   TI
   LI
   LO
   TS
5
IC50 = 2.7 nM
   TI
   LI
   LO
   TS
6
Ki = 0.58 nM
   TI
   LI
   LO
   TS
7
Ki = 1.2 nM
   TI
   LI
   LO
   TS
8
Ki = 6.6 nM
   TI
   LI
   LO
   TS
9
Ki = 9.53 nM
   TI
   LI
   LO
   TS
CL000524 HEK293-FT
 Cell Line Info 
Homo sapiens (Human)  2
1
EC50 = 0.7 nM
   TI
   LI
   LO
   TS
2
EC50 = 26 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Kd = 6.7 nM
2 Ki = 0.79 nM
3 Ki = 0.8 nM
4 Ki = 6.8 nM