Reaction Details Report a problem with these data
Target
Melanocyte-stimulating hormone receptor
Ligand
BDBM50389778
Substrate
n/a
Meas. Tech.
ChEMBL_834297 (CHEMBL2073117)
Ki
44±n/a nM
Citation
 Conde-Frieboes, K; Thøgersen, H; Lau, JF; Sensfuss, U; Hansen, TK; Christensen, L; Spetzler, J; Olsen, HB; Nilsson, C; Raun, K; Dahl, K; Hansen, BS; Wulff, BS Identification and in vivo and in vitro characterization of long acting and melanocortin 4 receptor (MC4-R) selectivea-melanocyte-stimulating hormone (a-MSH) analogues. J Med Chem 55:1969-77 (2012) [PubMed]  Article 
Target
Name:
Melanocyte-stimulating hormone receptor
Synonyms:
MC1-R | MC1R | MSH-R | MSHR | MSHR_HUMAN | Melanocortin MC1 | Melanocortin receptor (M1 and M4) | Melanocortin receptor 1 (MC-1) | Melanocortin receptor 1 (MC1-R) | Melanocortin receptor 1 (MC1R)
Type:
Enzyme
Mol. Mass.:
34717.23
Organism:
Homo sapiens (Human)
Description:
Q01726
Residue:
317
Sequence:
MAVQGSQRRLLGSLNSTPTAIPQLGLAANQTGARCLEVSISDGLFLSLGLVSLVENALVVATIAKNRNLHSPMYCFICCLALSDLLVSGSNVLETAVILLLEAGALVARAAVLQQLDNVIDVITCSSMLSSLCFLGAIAVDRYISIFYALRYHSIVTLPRARRAVAAIWVASVVFSTLFIAYYDHVAVLLCLVVFFLAMLVLMAVLYVHMLARACQHAQGIARLHKRQRPVHQGFGLKGAVTLTILLGIFFLCWGPFFLHLTLIVLCPEHPTCGCIFKNFNLFLALIICNAIIDPLIYAFHSQELRRTLKEVLTCSW
  
Inhibitor
Name:
BDBM50389778
Synonyms:
CHEMBL2070251
Type:
Small organic molecule
Emp. Form.:
C93H145N29O20
Mol. Mass.:
1989.3287
SMILES:
CCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCc1nnn[nH]1)C(=O)N[C@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O)C(N)=O |r,wU:81.82,131.141,120.124,109.113,91.145,38.41,29.35,wD:4.4,95.97,133.138,19.26,8.15,(27.51,-14.26,;28.31,-12.94,;27.56,-11.59,;28.36,-10.27,;27.6,-8.92,;26.07,-8.9,;25.32,-7.56,;26.11,-6.23,;23.78,-7.53,;22.99,-8.85,;23.73,-10.19,;22.94,-11.51,;21.4,-11.48,;20.6,-12.8,;19.06,-12.77,;21.35,-14.15,;23.03,-6.18,;23.82,-4.86,;25.36,-4.89,;23.07,-3.52,;21.53,-3.49,;20.74,-4.81,;21.34,-6.23,;20.18,-7.24,;18.86,-6.45,;19.21,-4.95,;23.86,-2.2,;23.11,-.84,;21.58,-.82,;23.9,.47,;25.45,.44,;26.24,1.77,;27.78,1.74,;28.52,.4,;28.57,3.06,;23.16,1.82,;23.95,3.14,;25.49,3.11,;23.2,4.48,;23.99,5.81,;25.53,5.78,;21.66,4.51,;20.91,5.86,;21.7,7.18,;19.37,5.88,;18.62,7.23,;19.42,8.56,;20.96,8.53,;18.67,9.91,;19.47,11.23,;21.01,11.2,;21.75,9.85,;23.29,9.82,;24.04,8.47,;25.58,8.45,;26.37,9.76,;27.91,9.74,;28.66,8.4,;28.7,11.07,;30.24,11.03,;30.99,9.69,;32.53,9.65,;33.28,8.31,;34.82,8.29,;35.56,6.93,;37.1,6.9,;37.85,5.56,;39.39,5.53,;40.18,6.85,;39.44,8.2,;40.23,9.53,;39.48,10.87,;40.28,12.19,;39.53,13.54,;37.99,13.72,;37.71,15.22,;39.04,15.98,;40.18,14.92,;28.4,-7.61,;27.65,-6.26,;29.94,-7.63,;30.73,-6.31,;30.15,-4.88,;31.2,-3.25,;31.18,5.06,;30.09,6.14,;53.17,5.11,;53.13,-.09,;51.79,-.84,;51.76,-2.38,;50.42,-3.13,;50.4,-4.67,;49.05,-5.42,;47.73,-4.63,;47.75,-3.1,;46.39,-5.38,;46.36,-6.93,;47.68,-7.71,;49.1,-7.11,;50.12,-8.26,;49.33,-9.59,;49.78,-11.06,;48.73,-12.19,;47.23,-11.85,;46.78,-10.38,;47.82,-9.25,;45.06,-4.6,;43.72,-5.35,;43.7,-6.88,;42.39,-4.56,;42.42,-3.02,;43.76,-2.26,;43.79,-.73,;45.13,.02,;45.15,1.56,;43.83,2.35,;46.5,2.31,;41.05,-5.3,;39.73,-4.52,;39.75,-2.98,;38.39,-5.27,;38.36,-6.81,;39.68,-7.6,;41.03,-6.85,;42.35,-7.64,;42.32,-9.17,;40.99,-9.92,;39.67,-9.13,;37.07,-4.48,;35.72,-5.23,;35.69,-6.77,;34.4,-4.44,;34.5,-2.89,;32.86,-2.53,;32.18,-1,;32.01,-3.98,;33.12,-5.25,;32.26,-6.52,;32.92,-7.91,;51.72,-5.46,;53.07,-4.71,;51.7,-7,)|
Structure:
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