Reaction Details Report a problem with these data
Target
Melanocyte-stimulating hormone receptor
Ligand
BDBM50354717
Substrate
n/a
Meas. Tech.
ChEMBL_771453 (CHEMBL1837213)
IC50
0.590000±n/a nM
Citation
 Baumhover, NJ; Martin, ME; Parameswarappa, SG; Kloepping, KC; O'Dorisio, MS; Pigge, FC; Schultz, MK Improved synthesis and biological evaluation of chelator-modifieda-MSH analogs prepared by copper-free click chemistry. Bioorg Med Chem Lett 21:5757-61 (2011) [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:
BDBM50354717
Synonyms:
CHEMBL1834393
Type:
Small organic molecule
Emp. Form.:
C92H135N25O25
Mol. Mass.:
1991.2088
SMILES:
CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)CN1CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC1)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](CCCN=C(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 |r,wU:26.29,8.10,4.4,101.104,119.124,135.141,wD:14.23,60.61,69.70,79.81,90.93,131.138,(18.92,-28.29,;18.93,-29.83,;17.6,-30.6,;17.6,-32.14,;16.26,-32.92,;14.93,-32.14,;13.59,-32.92,;13.59,-34.45,;12.25,-32.14,;12.25,-30.6,;13.59,-29.83,;10.92,-32.92,;9.58,-32.14,;9.58,-30.6,;8.25,-32.92,;8.25,-34.45,;9.58,-35.23,;10.91,-34.46,;12.24,-35.22,;12.24,-36.77,;13.58,-37.54,;10.91,-37.54,;9.58,-36.76,;6.92,-32.14,;5.57,-32.92,;5.57,-34.45,;4.24,-32.14,;4.24,-30.6,;2.91,-29.83,;2.91,-32.92,;1.57,-32.15,;1.57,-30.61,;.24,-32.92,;-1.09,-32.16,;.38,-31.8,;.38,-30.27,;-1.12,-29.93,;-.04,-28.83,;-.45,-27.35,;-1.93,-26.96,;.64,-26.26,;-1.48,-28.45,;-3.03,-28.45,;-3.37,-29.93,;-4.47,-28.83,;-5.96,-29.23,;-7.04,-28.15,;-6.35,-30.72,;-4.84,-30.29,;-4.83,-31.81,;-3.32,-32.14,;-4.42,-33.23,;-4.03,-34.72,;-2.55,-35.12,;-5.12,-35.8,;-2.97,-33.65,;-1.43,-33.65,;16.26,-34.45,;14.93,-35.23,;17.6,-35.23,;17.6,-36.77,;16.26,-37.54,;16.26,-39.08,;14.93,-39.86,;13.59,-39.08,;14.93,-41.39,;18.93,-37.54,;20.27,-36.77,;18.93,-39.08,;20.27,-39.86,;20.27,-41.39,;18.93,-42.17,;18.77,-43.7,;17.27,-44.02,;16.5,-42.69,;17.53,-41.54,;21.6,-39.08,;21.6,-37.54,;22.94,-39.86,;24.27,-39.08,;24.27,-37.54,;25.61,-36.77,;26.94,-37.54,;28.28,-36.76,;28.28,-35.23,;26.94,-34.45,;25.61,-35.23,;25.61,-39.86,;25.61,-41.39,;26.95,-39.08,;28.28,-39.86,;28.28,-41.39,;29.62,-42.17,;29.62,-43.71,;30.96,-44.48,;30.96,-46.02,;29.62,-46.8,;32.29,-46.8,;29.62,-39.08,;29.62,-37.54,;30.96,-39.86,;32.29,-39.08,;32.29,-37.54,;33.63,-36.77,;35.03,-37.39,;36.07,-36.25,;35.3,-34.91,;35.78,-33.45,;34.75,-32.3,;33.24,-32.62,;32.76,-34.09,;33.79,-35.23,;33.63,-39.86,;33.63,-41.39,;34.97,-39.08,;36.3,-39.86,;37.63,-39.08,;37.63,-37.54,;38.97,-39.86,;40.3,-39.08,;40.3,-37.54,;38.97,-36.77,;38.97,-35.23,;40.3,-34.45,;40.3,-32.92,;41.64,-39.86,;42.98,-39.08,;41.64,-41.39,;40.39,-42.31,;40.87,-43.77,;42.41,-43.77,;42.89,-42.31,;44.19,-41.48,;44.2,-39.94,;45.52,-42.26,;46.86,-41.49,;46.87,-39.95,;48.21,-39.2,;45.54,-39.17,;48.19,-42.28,;48.17,-43.82,;49.53,-41.52,)|
Structure:
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