Reaction Details Report a problem with these data
Target
Melanocyte-stimulating hormone receptor
Ligand
BDBM50427687
Substrate
n/a
Meas. Tech.
ChEMBL_941843 (CHEMBL2329876)
EC50
0.500000±n/a nM
Citation
 Singh, A; Dirain, M; Witek, R; Rocca, JR; Edison, AS; Haskell-Luevano, C Structure-activity relationships of peptides incorporating a bioactive reverse-turn heterocycle at the melanocortin receptors: identification of a 5800-fold mouse melanocortin-3 receptor (mMC3R) selective antagonist/partial agonist versus the mouse melanocortin-4 receptor (mMC4R). J Med Chem 56:2747-63 (2013) [PubMed]  Article 
Target
Name:
Melanocyte-stimulating hormone receptor
Synonyms:
MC1-R | MSHR_MOUSE | Mc1r | Melanocortin receptor 1 | Melanocyte-stimulating hormone receptor | Msh-r
Type:
PROTEIN
Mol. Mass.:
35238.60
Organism:
Mus musculus
Description:
ChEMBL_1498846
Residue:
315
Sequence:
MSTQEPQKSLLGSLNSNATSHLGLATNQSEPWCLYVSIPDGLFLSLGLVSLVENVLVVIAITKNRNLHSPMYYFICCLALSDLMVSVSIVLETTIILLLEAGILVARVALVQQLDNLIDVLICGSMVSSLCFLGIIAIDRYISIFYALRYHSIVTLPRARRAVVGIWMVSIVSSTLFITYYKHTAVLLCLVTFFLAMLALMAILYAHMFTRACQHAQGIAQLHKRRRSIRQGFCLKGAATLTILLGIFFLCWGPFFLHLLLIVLCPQHPTCSCIFKNFNLFLLLIVLSSTVDPLIYAFRSQELRMTLKEVLLCSW
  
Inhibitor
Name:
BDBM50427687
Synonyms:
CHEMBL2323795
Type:
Small organic molecule
Emp. Form.:
C77H93IN20O15S3
Mol. Mass.:
1761.787
SMILES:
C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N2C[C@H](CCCN=C(N)N)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H](Cc2ccc(I)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1 |r,wU:91.97,77.82,5.5,58.62,37.38,13.13,wD:106.114,68.110,73.94,46.49,26.28,1.0,(20.58,-54.64,;21.92,-55.4,;23.25,-54.63,;24.59,-55.39,;24.59,-56.93,;25.92,-54.61,;27.26,-55.38,;27.26,-56.92,;28.59,-57.68,;25.93,-57.69,;25.91,-53.08,;27.25,-52.3,;28.58,-53.07,;27.26,-50.74,;28.59,-49.98,;29.88,-50.83,;31.31,-50.3,;32.26,-51.51,;31.41,-52.79,;31.79,-54.27,;30.7,-55.34,;29.21,-54.93,;28.84,-53.45,;29.93,-52.37,;25.92,-49.98,;25.93,-48.45,;24.59,-47.68,;25.93,-46.92,;27.26,-47.69,;28.59,-46.93,;29.92,-47.7,;31.26,-46.94,;32.59,-47.71,;31.26,-45.39,;24.6,-46.16,;23.27,-45.38,;23.28,-43.84,;21.93,-46.14,;21.93,-47.68,;23.26,-48.44,;23.27,-49.99,;24.6,-50.76,;24.61,-52.3,;20.61,-45.37,;19.27,-46.14,;17.92,-45.35,;19.27,-47.68,;17.94,-48.45,;16.58,-47.66,;15.23,-48.45,;13.87,-47.67,;13.87,-46.09,;12.51,-45.3,;15.22,-45.31,;16.59,-46.1,;20.6,-48.45,;15.29,-50.04,;16.56,-50.8,;13.9,-50.81,;12.55,-50.03,;10.98,-50.07,;10.08,-51.36,;8.58,-50.91,;8.54,-49.34,;10.03,-48.82,;13.91,-52.35,;12.58,-53.13,;11.24,-52.36,;12.59,-54.67,;13.92,-55.43,;13.92,-56.97,;15.26,-57.74,;15.27,-59.28,;16.6,-60.04,;17.94,-59.26,;19.27,-60.03,;19.27,-61.57,;20.6,-59.25,;21.93,-60.02,;21.94,-61.56,;20.61,-62.33,;20.62,-63.87,;21.96,-64.63,;23.29,-63.85,;23.28,-62.32,;20.6,-57.72,;21.92,-56.94,;23.26,-57.71,;16.61,-61.58,;17.95,-62.35,;15.28,-62.36,;15.29,-63.89,;16.62,-64.66,;16.63,-66.2,;15.29,-66.97,;15.3,-68.51,;16.64,-69.27,;16.64,-70.81,;17.97,-68.49,;17.96,-66.96,;13.95,-64.67,;13.96,-66.21,;12.62,-63.9,;11.25,-55.44,;11.26,-56.98,;12.6,-57.75,;9.93,-57.75,;8.59,-56.99,;9.93,-59.29,;8.6,-60.07,;7.27,-59.31,;5.93,-60.08,;5.94,-61.62,;4.6,-62.39,;7.27,-62.4,;8.61,-61.62,)|
Structure:
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