Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Melanocortin receptor 4' and Ligand = 'BDBM50427681'   

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)	BDBM50427681 (CHEMBL2323785) Show SMILES C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc3ccccc3c2)N2C[C@H](CCCN=C(N)N)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CSSC[C@H](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:91.97,77.82,5.5,58.62,38.39,13.13,wD:106.114,68.110,73.94,47.50,27.29,1.0,(18.43,-11.75,;19.77,-12.51,;21.1,-11.75,;22.43,-12.51,;22.44,-14.04,;23.77,-11.73,;25.1,-12.5,;25.1,-14.04,;26.44,-14.8,;23.78,-14.81,;23.76,-10.19,;25.09,-9.42,;26.42,-10.19,;25.11,-7.86,;26.43,-7.1,;27.79,-7.89,;27.78,-9.46,;29.13,-10.24,;30.49,-9.46,;31.85,-10.24,;33.21,-9.46,;33.21,-7.88,;31.85,-7.1,;30.49,-7.88,;29.14,-7.1,;23.76,-7.1,;23.77,-5.57,;22.44,-4.8,;23.77,-4.04,;25.11,-4.81,;26.43,-4.05,;27.77,-4.82,;29.1,-4.06,;30.43,-4.83,;29.11,-2.51,;22.44,-3.28,;21.12,-2.51,;21.13,-.97,;19.78,-3.26,;19.78,-4.8,;21.11,-5.57,;21.11,-7.11,;22.45,-7.88,;22.45,-9.42,;18.46,-2.5,;17.13,-3.26,;15.77,-2.47,;17.13,-4.8,;15.79,-5.57,;14.43,-4.78,;13.09,-5.57,;11.73,-4.79,;11.72,-3.21,;13.08,-2.44,;14.44,-3.22,;18.45,-5.57,;13.14,-7.16,;14.42,-7.92,;11.76,-7.93,;10.41,-7.15,;8.84,-7.19,;7.94,-8.48,;6.44,-8.03,;6.41,-6.46,;7.89,-5.94,;11.77,-9.47,;10.43,-10.25,;9.1,-9.48,;10.44,-11.78,;11.78,-12.55,;11.78,-14.08,;13.11,-14.85,;13.12,-16.39,;14.46,-17.15,;15.79,-16.37,;17.12,-17.14,;17.13,-18.68,;18.45,-16.37,;19.78,-17.13,;19.79,-18.67,;18.46,-19.44,;18.47,-20.98,;19.81,-21.74,;21.14,-20.96,;21.13,-19.43,;18.45,-14.83,;19.77,-14.05,;21.11,-14.82,;14.47,-18.69,;15.8,-19.46,;13.13,-19.46,;13.14,-21,;14.48,-21.77,;14.48,-23.31,;13.15,-24.08,;13.15,-25.61,;14.49,-26.38,;14.5,-27.91,;15.82,-25.59,;15.81,-24.06,;11.81,-21.78,;11.82,-23.32,;10.47,-21.01,;9.11,-12.55,;9.12,-14.1,;10.45,-14.86,;7.79,-14.87,;6.45,-14.11,;7.8,-16.4,;6.46,-17.18,;5.13,-16.42,;3.8,-17.19,;3.8,-18.73,;2.46,-19.5,;5.13,-19.51,;6.47,-18.73,)| Show InChI InChI=1S/C79H95N19O15S3/c1-44-69(104)91-58(32-45-11-4-2-5-12-45)72(107)97-64(76(111)90-57(68(82)103)31-48-21-26-55(100)27-22-48)41-116-115-40-63(95-70(105)56(80)30-47-19-24-54(99)25-20-47)77(112)93-60(35-53-37-85-43-87-53)74(109)92-59(33-46-13-6-3-7-14-46)73(108)96-62-39-114-42-67(102)98(38-52(89-75(62)110)17-10-28-86-79(83)84)65(78(113)94-61(36-66(81)101)71(106)88-44)34-49-18-23-50-15-8-9-16-51(50)29-49/h2-9,11-16,18-27,29,37,43-44,52,56-65,99-100H,10,17,28,30-36,38-42,80H2,1H3,(H2,81,101)(H2,82,103)(H,85,87)(H,88,106)(H,89,110)(H,90,111)(H,91,104)(H,92,109)(H,93,112)(H,94,113)(H,95,105)(H,96,108)(H,97,107)(H4,83,84,86)/t44-,52-,56-,57-,58-,59+,60-,61-,62+,63-,64-,65-/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	220	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
					More data for this Ligand-Target Pair