Reaction Details Report a problem with these data
Target
Melanocyte-stimulating hormone receptor
Ligand
BDBM50389781
Substrate
n/a
Meas. Tech.
ChEMBL_834297 (CHEMBL2073117)
Ki
>10000±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:
BDBM50389781
Synonyms:
CHEMBL2070254
Type:
Small organic molecule
Emp. Form.:
C94H146N26O24
Mol. Mass.:
2024.3248
SMILES:
CCCC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)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:37.42,28.33,83.83,133.142,122.125,111.114,93.146,wD:17.24,8.13,4.4,97.98,135.139,(40.6,-30.05,;41.4,-28.73,;40.65,-27.38,;41.45,-26.06,;40.69,-24.71,;39.16,-24.71,;38.41,-23.32,;39.2,-22.02,;36.87,-23.32,;36.08,-24.63,;36.82,-25.98,;36.03,-27.3,;34.49,-27.3,;36.78,-28.65,;36.12,-21.97,;36.91,-20.65,;38.45,-20.65,;36.16,-19.31,;34.62,-19.31,;33.88,-17.93,;32.34,-17.93,;31.59,-16.53,;30.05,-16.53,;29.3,-15.19,;29.26,-17.86,;36.95,-17.98,;36.2,-16.63,;34.67,-16.63,;36.99,-15.32,;38.54,-15.32,;39.33,-14.05,;40.87,-14.05,;41.61,-15.39,;41.66,-12.73,;36.25,-13.97,;37.04,-12.65,;38.58,-12.65,;36.29,-11.31,;37.08,-9.98,;38.62,-9.98,;39.41,-8.69,;40.95,-8.69,;38.07,-7.91,;34.75,-11.31,;34,-9.93,;34.79,-8.61,;32.46,-9.93,;31.71,-8.56,;32.51,-7.24,;34.05,-7.24,;31.76,-5.89,;32.56,-4.57,;34.1,-4.57,;34.84,-5.95,;36.38,-5.95,;37.13,-7.32,;38.67,-7.32,;39.46,-6.06,;41,-6.06,;41.75,-7.4,;41.79,-4.74,;43.33,-4.74,;44.08,-6.11,;45.62,-6.11,;46.37,-7.48,;47.91,-7.48,;48.65,-8.86,;50.19,-8.86,;50.94,-10.23,;52.48,-10.23,;53.27,-8.94,;52.53,-7.59,;53.32,-6.27,;52.57,-4.93,;53.37,-3.61,;52.62,-2.26,;51.08,-2.07,;50.8,-.57,;52.13,.19,;53.27,-.87,;41.49,-23.39,;40.74,-22.05,;43.03,-23.39,;43.82,-22.1,;43.24,-20.67,;44.27,-19.04,;44.27,-10.73,;43.18,-9.65,;66.22,-10.73,;66.22,-15.88,;64.85,-16.63,;64.85,-18.17,;63.49,-18.92,;63.49,-20.46,;62.14,-21.21,;60.82,-20.42,;60.82,-18.89,;59.48,-21.17,;59.48,-22.72,;60.77,-23.5,;62.19,-22.9,;63.21,-24.05,;62.42,-25.37,;62.87,-26.85,;61.82,-27.98,;60.32,-27.64,;59.87,-26.17,;60.91,-25.04,;58.15,-20.39,;56.81,-21.14,;56.81,-22.67,;55.48,-20.35,;55.48,-18.8,;56.85,-18.05,;56.85,-16.52,;58.24,-15.76,;58.24,-14.23,;56.92,-13.44,;59.59,-13.47,;54.14,-21.09,;52.82,-20.31,;52.82,-18.77,;51.48,-21.06,;51.48,-22.6,;52.77,-23.39,;54.12,-22.64,;55.44,-23.43,;55.44,-24.96,;54.08,-25.71,;52.77,-24.92,;50.16,-20.27,;48.81,-21.02,;48.81,-22.55,;47.49,-20.23,;47.59,-18.67,;45.95,-18.32,;45.27,-16.79,;45.1,-19.76,;46.21,-21.03,;45.35,-22.31,;46.01,-23.7,;64.81,-21.25,;66.16,-20.5,;64.81,-22.79,)|
Structure:
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