Reaction Details Report a problem with these data
Target
Melanocyte-stimulating hormone receptor
Ligand
BDBM50354716
Substrate
n/a
Meas. Tech.
ChEMBL_771453 (CHEMBL1837213)
IC50
0.760000±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:
BDBM50354716
Synonyms:
CHEMBL1834394
Type:
Small organic molecule
Emp. Form.:
C111H167FN30O26
Mol. Mass.:
2356.6975
SMILES:
CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NCCCCCCn1nnc2c1CCCCCC2(F)C(=O)NCCCCNC(=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:26.29,8.10,4.4,127.132,145.152,161.169,wD:14.23,86.89,95.98,105.109,116.121,157.166,(27.78,-6.77,;27.78,-8.31,;26.45,-9.09,;26.45,-10.63,;25.11,-11.4,;23.78,-10.63,;22.45,-11.4,;22.45,-12.94,;21.1,-10.63,;21.1,-9.09,;22.45,-8.31,;19.77,-11.4,;18.44,-10.63,;18.44,-9.09,;17.1,-11.4,;17.1,-12.94,;18.44,-13.72,;19.77,-12.95,;21.09,-13.71,;21.09,-15.26,;22.43,-16.03,;19.76,-16.03,;18.44,-15.25,;15.77,-10.63,;14.43,-11.4,;14.43,-12.94,;13.09,-10.63,;13.09,-9.09,;11.76,-8.31,;11.76,-11.4,;10.42,-10.64,;9.1,-11.41,;7.76,-10.65,;6.43,-11.42,;5.1,-10.66,;3.77,-11.43,;2.44,-10.66,;2.27,-9.13,;.77,-8.81,;.14,-10.04,;1.04,-11.29,;.79,-12.81,;-.44,-13.71,;-1.97,-13.47,;-2.87,-12.23,;-2.63,-10.7,;-1.38,-9.8,;-.62,-8.46,;-2.72,-9.02,;-4.05,-9.78,;-2.71,-7.48,;-4.03,-6.7,;-4.02,-5.16,;-5.35,-4.39,;-5.34,-2.85,;-6.67,-2.07,;-6.66,-.53,;-7.98,.24,;-5.32,.23,;-5.31,1.76,;-4.02,.95,;-2.93,2.02,;-3.73,3.34,;-2.18,3.32,;-1.4,4.64,;-2.16,5.98,;.14,4.63,;-2.91,4.63,;-3.98,5.73,;-5.29,4.95,;-5.27,6.5,;-6.59,7.29,;-6.56,8.84,;-7.93,6.54,;-6.57,5.76,;-7.66,4.69,;-6.84,3.37,;-8.39,3.41,;-9.18,2.09,;-10.72,2.13,;-8.44,.75,;-7.68,2.07,;-6.62,.97,;25.11,-12.94,;23.78,-13.72,;26.45,-13.72,;26.45,-15.25,;25.11,-16.03,;25.11,-17.57,;23.78,-18.34,;22.45,-17.57,;23.78,-19.88,;27.78,-16.03,;29.12,-15.25,;27.78,-17.57,;29.12,-18.34,;29.12,-19.88,;27.78,-20.66,;27.63,-22.19,;26.12,-22.51,;25.35,-21.18,;26.38,-20.03,;30.46,-17.57,;30.46,-16.03,;31.79,-18.34,;33.13,-17.57,;33.13,-16.03,;34.47,-15.25,;35.8,-16.03,;37.13,-15.25,;37.13,-13.72,;35.8,-12.94,;34.47,-13.72,;34.47,-18.34,;34.47,-19.88,;35.8,-17.57,;37.14,-18.34,;37.14,-19.88,;38.47,-20.66,;38.47,-22.2,;39.81,-22.97,;39.81,-24.51,;38.47,-25.29,;41.15,-25.29,;38.47,-17.57,;38.47,-16.03,;39.81,-18.34,;41.15,-17.57,;41.15,-16.03,;42.48,-15.25,;43.89,-15.88,;44.92,-14.74,;44.15,-13.4,;44.63,-11.94,;43.6,-10.79,;42.1,-11.11,;41.61,-12.57,;42.65,-13.72,;42.48,-18.34,;42.48,-19.88,;43.82,-17.57,;45.16,-18.34,;46.49,-17.57,;46.49,-16.03,;47.82,-18.34,;49.16,-17.57,;49.16,-16.03,;47.82,-15.25,;47.82,-13.72,;49.16,-12.94,;49.16,-11.4,;50.5,-18.34,;51.83,-17.57,;50.5,-19.88,;49.25,-20.8,;49.72,-22.26,;51.26,-22.26,;51.75,-20.79,;53.04,-19.97,;53.06,-18.42,;54.38,-20.74,;55.72,-19.98,;55.72,-18.44,;57.07,-17.69,;54.4,-17.66,;57.04,-20.77,;57.03,-22.31,;58.39,-20.01,)|
Structure:
Search PDB for entries with ligand similarity: