Reaction Details Report a problem with these data
Target
Melanocortin receptor 4
Ligand
BDBM50355384
Substrate
n/a
Meas. Tech.
ChEMBL_772015 (CHEMBL1837479)
IC50
73±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:
BDBM50355384
Synonyms:
CHEMBL1835945
Type:
Small organic molecule
Emp. Form.:
C139H172N48O21
Mol. Mass.:
2851.162
SMILES:
NC(=O)CCNC(=O)C(CCCNC(=O)CCn1cc(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)(CCCNC(=O)CCn1cc(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)NC(=O)CNC(=O)CCn1cc(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 |r,wU:23.35,192.212,181.201,170.189,125.140,114.129,103.117,wD:59.69,48.58,37.46,156.178,89.106,(27.76,1.61,;26.43,2.38,;26.43,3.92,;25.1,1.61,;23.76,2.38,;22.43,1.61,;21.09,2.38,;21.09,3.92,;19.74,1.62,;21.08,.84,;21.07,-.7,;22.41,-1.47,;22.41,-3,;23.73,-3.77,;25.06,-3,;23.74,-5.29,;22.41,-6.06,;22.42,-7.58,;23.65,-8.46,;23.2,-9.9,;24.53,-10.66,;25.87,-9.88,;25.87,-8.35,;27.2,-10.65,;27.2,-12.19,;25.87,-12.97,;24.62,-12.05,;23.37,-12.96,;23.84,-14.43,;23.07,-15.76,;23.83,-17.09,;25.38,-17.1,;26.15,-15.78,;25.38,-14.44,;28.54,-9.89,;29.86,-10.65,;29.86,-12.2,;31.2,-9.88,;31.2,-8.34,;29.86,-7.57,;29.86,-6.03,;28.53,-5.27,;28.53,-3.73,;29.86,-2.95,;27.2,-2.95,;32.53,-10.64,;33.87,-9.88,;33.87,-8.34,;35.21,-10.64,;35.21,-12.19,;33.87,-12.96,;32.54,-12.19,;31.2,-12.97,;31.2,-14.51,;32.54,-15.27,;33.87,-14.5,;36.54,-9.88,;37.87,-10.64,;37.87,-12.18,;39.21,-9.87,;39.21,-8.34,;37.87,-7.55,;36.4,-8.02,;35.5,-6.76,;36.43,-5.53,;37.89,-6.02,;40.53,-10.64,;41.86,-9.89,;41.87,-8.35,;43.19,-10.65,;44.53,-9.89,;45.85,-10.66,;47.18,-11.43,;21.69,-9.92,;21.21,-8.49,;18.39,.85,;18.38,-.69,;17.04,-1.45,;17.02,-2.98,;15.7,-3.74,;14.37,-2.98,;15.7,-5.27,;17.02,-6.03,;17.01,-7.56,;15.78,-8.45,;16.23,-9.88,;14.9,-10.64,;13.56,-9.87,;13.56,-8.34,;12.23,-10.64,;12.23,-12.18,;13.56,-12.95,;14.81,-12.04,;16.06,-12.95,;15.59,-14.41,;16.36,-15.75,;15.6,-17.08,;14.05,-17.08,;13.28,-15.76,;14.05,-14.42,;10.9,-9.87,;9.57,-10.63,;9.57,-12.18,;8.23,-9.87,;8.23,-8.33,;9.57,-7.55,;9.57,-6.02,;10.9,-5.25,;12.23,-6.02,;12.22,-7.54,;13.55,-5.25,;6.9,-10.63,;5.56,-9.86,;5.56,-8.32,;4.22,-10.62,;4.22,-12.17,;5.56,-12.94,;6.89,-12.18,;8.23,-12.95,;8.23,-14.49,;6.89,-15.25,;5.56,-14.49,;2.89,-9.86,;1.56,-10.62,;1.56,-12.17,;.22,-9.86,;.22,-8.32,;1.56,-7.54,;3.03,-8.01,;3.93,-6.75,;3,-5.51,;1.54,-6,;-1.1,-10.63,;-2.43,-9.87,;-2.44,-8.33,;-3.76,-10.64,;-5.09,-9.88,;-6.42,-10.65,;-7.75,-9.89,;17.74,-9.91,;18.22,-8.48,;18.41,2.38,;17.07,1.61,;17.07,.07,;15.74,2.38,;14.42,1.61,;13.09,2.37,;13.08,3.89,;11.77,1.59,;11.79,.06,;10.58,-.92,;9.31,-.08,;8.13,-1.01,;6.75,-.45,;6.74,1.1,;8.06,1.87,;5.4,1.85,;4.07,1.07,;4.08,-.47,;5.49,-1.08,;5.35,-2.62,;3.85,-2.95,;3.08,-4.3,;1.54,-4.31,;.76,-2.99,;1.51,-1.65,;3.05,-1.63,;5.38,3.39,;4.05,4.16,;2.71,3.37,;4.03,5.7,;5.36,6.47,;6.7,5.72,;8.03,6.49,;9.37,5.73,;10.69,6.5,;10.68,8.06,;12.03,5.75,;2.7,6.45,;2.68,7.99,;4.01,8.78,;1.34,8.77,;.01,7.98,;.03,6.43,;1.36,5.67,;1.37,4.13,;.04,3.35,;-1.3,4.12,;-1.31,5.66,;1.33,10.3,;-.01,11.06,;-1.34,10.28,;-.02,12.6,;1.3,13.38,;2.65,12.63,;3.14,11.16,;4.68,11.18,;5.15,12.65,;3.89,13.55,;-1.36,13.36,;-1.38,14.9,;-.06,15.67,;-2.71,15.64,;-2.73,17.18,;-4.07,17.94,;-5.4,18.68,;8.64,-2.42,;10.15,-2.37,)|
Structure:
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