Reaction Details Report a problem with these data
Target
Melanocortin receptor 4
Ligand
BDBM50355387
Substrate
n/a
Meas. Tech.
ChEMBL_772015 (CHEMBL1837479)
IC50
310±n/a nM
Citation
 Brabez, N; Lynch, RM; Xu, L; Gillies, RJ; Chassaing, G; Lavielle, S; Hruby, VJ Design, synthesis, and biological studies of efficient multivalent melanotropin ligands: tools toward melanoma diagnosis and treatment. J Med Chem 54:7375-84 (2011) [PubMed]  Article 
Target
Name:
Melanocortin receptor 4
Synonyms:
MC4-R | MC4R | MC4R_HUMAN | Melanocortin MC4 | Melanocortin receptor 4 (MC-4) | Melanocortin receptor 4 (MC4-R) | Melanocortin receptor 4 (MC4R)
Type:
Enzyme
Mol. Mass.:
36949.50
Organism:
Homo sapiens (Human)
Description:
P32245
Residue:
332
Sequence:
MVNSTHRGMHTSLHLWNRSSYRLHSNASESLGKGYSDGGCYEQLFVSPEVFVTLGVISLLENILVIVAIAKNKNLHSPMYFFICSLAVADMLVSVSNGSETIVITLLNSTDTDAQSFTVNIDNVIDSVICSSLLASICSLLSIAVDRYFTIFYALQYHNIMTVKRVGIIISCIWAACTVSGILFIIYSDSSAVIICLITMFFTMLALMASLYVHMFLMARLHIKRIAVLPGTGAIRQGANMKGAITLTILIGVFVVCWAPFFLHLIFYISCPQNPYCVCFMSHFNLYLILIMCNSIIDPLIYALRSQELRKTFKEIICCYPLGGLCDLSSRY
  
Inhibitor
Name:
BDBM50355387
Synonyms:
CHEMBL1835948
Type:
Small organic molecule
Emp. Form.:
C98H124N34O16
Mol. Mass.:
2034.2514
SMILES:
CC(=O)NCC(=O)NC(CCCNC(=O)Cn1cc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CCCC#C)nn1)(CCCNC(=O)Cn1cc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CCC#C)nn1)C(=O)NCCC(N)=O |r,wU:124.139,113.128,102.116,22.34,wD:88.105,58.68,47.57,36.45,(6.42,-26.78,;7.73,-26.01,;7.72,-24.48,;9.06,-26.76,;10.39,-25.99,;11.72,-26.76,;11.72,-28.3,;13.05,-25.99,;14.39,-26.75,;15.72,-27.53,;15.72,-29.07,;17.06,-29.84,;17.06,-31.37,;18.38,-32.14,;19.7,-31.37,;18.38,-33.67,;19.7,-34.43,;21.22,-34.39,;21.72,-35.81,;23.06,-36.56,;24.4,-35.77,;24.39,-34.24,;25.73,-36.54,;25.74,-38.08,;24.41,-38.86,;23.16,-37.95,;21.92,-38.87,;22.4,-40.33,;21.63,-41.67,;22.4,-42.99,;23.94,-42.99,;24.71,-41.66,;23.94,-40.33,;27.06,-35.76,;28.39,-36.52,;28.4,-38.06,;29.73,-35.74,;29.72,-34.2,;28.38,-33.44,;28.37,-31.9,;27.03,-31.14,;27.02,-29.6,;28.34,-28.82,;25.68,-28.84,;31.06,-36.5,;32.39,-35.72,;32.38,-34.18,;33.74,-36.48,;33.74,-38.02,;32.41,-38.8,;31.08,-38.04,;29.74,-38.82,;29.75,-40.37,;31.1,-41.12,;32.43,-40.35,;35.07,-35.71,;36.4,-36.46,;36.41,-38,;37.73,-35.69,;37.72,-34.15,;36.38,-33.38,;34.91,-33.86,;34.01,-32.6,;34.93,-31.36,;36.39,-31.84,;39.06,-36.45,;40.39,-35.69,;40.38,-34.15,;41.72,-36.45,;43.05,-35.68,;44.35,-36.43,;45.7,-35.67,;47.03,-36.43,;20.54,-36.74,;19.29,-35.89,;13.04,-27.52,;13.03,-29.06,;11.68,-29.82,;11.66,-31.35,;10.34,-32.11,;9.02,-31.35,;10.34,-33.64,;9.02,-34.41,;7.51,-34.36,;7,-35.78,;5.66,-36.53,;4.33,-35.75,;4.34,-34.22,;2.99,-36.51,;2.99,-38.05,;4.31,-38.84,;5.56,-37.93,;6.8,-38.84,;6.33,-40.31,;7.09,-41.65,;6.32,-42.97,;4.78,-42.96,;4.01,-41.64,;4.79,-40.31,;1.66,-35.74,;.33,-36.49,;.32,-38.04,;-1,-35.72,;-1,-34.18,;.35,-33.41,;.35,-31.88,;1.7,-31.12,;1.7,-29.58,;.38,-28.8,;3.04,-28.81,;-2.34,-36.47,;-3.67,-35.7,;-3.66,-34.16,;-5.01,-36.45,;-5.02,-38,;-3.69,-38.78,;-2.35,-38.02,;-1.02,-38.8,;-1.03,-40.34,;-2.38,-41.1,;-3.7,-40.32,;-6.34,-35.68,;-7.68,-36.44,;-7.69,-37.98,;-9.01,-35.67,;-9,-34.13,;-7.66,-33.35,;-6.19,-33.83,;-5.28,-32.58,;-6.21,-31.34,;-7.67,-31.82,;-10.34,-36.43,;-11.68,-35.66,;-11.67,-34.13,;-13,-36.42,;-14.33,-35.66,;-15.63,-36.4,;-16.98,-35.65,;8.18,-36.71,;9.43,-35.86,;15.73,-25.99,;15.73,-24.45,;17.07,-26.76,;18.41,-25.99,;19.75,-26.76,;21.07,-25.99,;22.41,-26.76,;21.07,-24.45,)|
Structure:
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