Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Melanocortin receptor 4' and Ligand = 'BDBM50427678'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Melanocortin receptor 4 (Mus musculus)	BDBM50427678 (CHEMBL2323788) Show SMILES C[C@@H]1NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N2C[C@H](CCCN=C(N)N)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H](Cc2ccccc2)NC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1 |r,wU:85.90,14.14,30.31,1.0,62.64,38.39,wD:100.107,5.103,10.87,71.75,51.54,25.26,(29.25,-18.72,;30.6,-19.49,;30.61,-21.03,;29.27,-21.81,;27.94,-21.04,;29.28,-23.35,;30.62,-24.11,;30.62,-25.65,;31.96,-26.42,;31.97,-27.96,;33.3,-28.73,;34.64,-27.95,;35.97,-28.72,;35.98,-30.26,;37.3,-27.94,;38.64,-28.71,;38.65,-30.25,;37.31,-31.02,;37.32,-32.56,;38.66,-33.33,;39.99,-32.54,;39.98,-31.01,;37.3,-26.4,;38.63,-25.62,;39.96,-26.39,;38.63,-24.08,;37.28,-23.32,;39.96,-23.31,;41.29,-24.08,;41.3,-25.62,;42.63,-23.3,;43.96,-24.07,;43.96,-25.61,;45.3,-26.37,;42.64,-26.38,;42.62,-21.76,;43.95,-20.98,;45.29,-21.75,;43.97,-19.42,;45.3,-18.66,;46.59,-19.51,;48.02,-18.98,;48.98,-20.19,;48.12,-21.48,;48.5,-22.95,;47.41,-24.02,;45.92,-23.62,;45.55,-22.13,;46.64,-21.06,;42.63,-18.66,;42.64,-17.13,;41.3,-16.36,;42.63,-15.6,;43.97,-16.37,;45.3,-15.6,;46.63,-16.38,;47.97,-15.61,;49.31,-16.39,;47.98,-14.07,;41.3,-14.84,;39.98,-14.06,;39.99,-12.52,;38.63,-14.82,;38.63,-16.36,;39.97,-17.12,;39.97,-18.67,;41.31,-19.44,;41.31,-20.98,;37.31,-14.05,;35.98,-14.81,;34.65,-14.04,;35.98,-16.35,;34.64,-17.12,;33.3,-16.35,;33.31,-14.81,;31.99,-14.03,;30.64,-14.8,;30.65,-16.35,;31.98,-17.12,;37.3,-17.13,;31.99,-18.72,;33.26,-19.48,;33.31,-30.27,;34.65,-31.04,;31.98,-31.04,;31.98,-32.58,;33.32,-33.35,;33.33,-34.89,;31.99,-35.67,;32,-37.2,;33.34,-37.97,;33.34,-39.51,;34.67,-37.19,;34.66,-35.65,;30.65,-33.36,;30.66,-34.9,;29.31,-32.59,;27.95,-24.12,;27.96,-25.67,;29.29,-26.43,;26.62,-26.44,;25.28,-25.68,;26.63,-27.98,;25.29,-28.76,;23.96,-28,;22.63,-28.77,;22.63,-30.31,;21.29,-31.08,;23.96,-31.09,;25.3,-30.31,)| Show InChI InChI=1S/C74H92N18O15S3/c1-40-64(98)87-55(31-43-14-7-4-8-15-43)69(103)91-59(72(106)85-53(63(77)97)29-45-21-25-49(94)26-22-45)38-110-109-37-58(89-66(100)51(75)28-44-19-23-48(93)24-20-44)70(104)83-41(2)65(99)86-54(30-42-12-5-3-6-13-42)68(102)90-57-36-108-39-62(96)92(35-47(84-71(57)105)16-11-27-80-74(78)79)60(32-46-34-81-52-18-10-9-17-50(46)52)73(107)88-56(33-61(76)95)67(101)82-40/h3-10,12-15,17-26,34,40-41,47,51,53-60,81,93-94H,11,16,27-33,35-39,75H2,1-2H3,(H2,76,95)(H2,77,97)(H,82,101)(H,83,104)(H,84,105)(H,85,106)(H,86,99)(H,87,98)(H,88,107)(H,89,100)(H,90,102)(H,91,103)(H4,78,79,80)/t40-,41-,47-,51-,53-,54+,55-,56-,57+,58-,59-,60-/m0/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	705	n/a	n/a	n/a	n/a
University of Florida Curated by ChEMBL					Assay Description Agonist activity at mouse MC4 receptor expressed in HEK293 cells after 6 hrs by cAMP-based beta-galactosidase reporter gene assay				J Med Chem 56: 2747-63 (2013) Article DOI: 10.1021/jm301253y BindingDB Entry DOI: 10.7270/Q2NS0W8S
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