Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Melanocortin receptor 3' and Ligand = 'BDBM50427680'   

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 3 (Mus musculus)	BDBM50427680 (CHEMBL2323786) 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,wD:106.114,68.110,73.94,47.50,27.29,13.13,1.0,(34.2,-28.89,;35.54,-29.65,;36.87,-28.88,;38.2,-29.64,;38.21,-31.18,;39.54,-28.86,;40.87,-29.63,;40.87,-31.17,;42.21,-31.93,;39.55,-31.94,;39.53,-27.33,;40.86,-26.55,;42.2,-27.32,;40.88,-25,;42.2,-24.23,;43.56,-25.02,;43.55,-26.59,;44.9,-27.38,;46.26,-26.59,;47.62,-27.38,;48.98,-26.59,;48.98,-25.01,;47.62,-24.23,;46.26,-25.02,;44.91,-24.24,;39.54,-24.23,;39.54,-22.7,;38.21,-21.94,;39.54,-21.18,;40.88,-21.94,;42.2,-21.18,;43.54,-21.96,;44.87,-21.19,;46.2,-21.97,;44.88,-19.65,;38.21,-20.42,;36.89,-19.64,;36.9,-18.1,;35.55,-20.4,;35.55,-21.93,;36.88,-22.7,;36.88,-24.25,;38.22,-25.01,;38.22,-26.55,;34.23,-19.63,;32.9,-20.39,;31.54,-19.61,;32.9,-21.93,;31.56,-22.7,;30.2,-21.92,;28.86,-22.7,;27.5,-21.92,;27.49,-20.35,;28.85,-19.57,;30.22,-20.36,;34.22,-22.71,;28.92,-24.29,;30.19,-25.05,;27.53,-25.07,;26.18,-24.28,;24.61,-24.32,;23.71,-25.61,;22.21,-25.16,;22.18,-23.59,;23.66,-23.07,;27.54,-26.6,;26.21,-27.38,;24.87,-26.61,;26.21,-28.92,;27.55,-29.68,;27.55,-31.22,;28.88,-31.99,;28.89,-33.52,;30.23,-34.28,;31.56,-33.51,;32.89,-34.28,;32.9,-35.81,;34.22,-33.5,;35.55,-34.27,;35.56,-35.81,;34.23,-36.58,;34.24,-38.11,;35.58,-38.88,;36.91,-38.09,;36.9,-36.56,;34.22,-31.96,;35.54,-31.19,;36.88,-31.95,;30.24,-35.82,;31.57,-36.59,;28.9,-36.6,;28.91,-38.14,;30.25,-38.9,;30.26,-40.44,;28.92,-41.21,;28.93,-42.75,;30.26,-43.51,;30.27,-45.05,;31.59,-42.73,;31.58,-41.2,;27.58,-38.91,;27.59,-40.45,;26.24,-38.14,;24.88,-29.69,;24.89,-31.23,;26.22,-31.99,;23.56,-32,;22.22,-31.24,;23.57,-33.54,;22.23,-34.31,;20.9,-33.56,;19.57,-34.33,;19.57,-35.86,;18.24,-36.64,;20.9,-36.64,;22.24,-35.86,)| 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 Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	180	n/a	n/a	n/a	n/a
University of Florida Curated by ChEMBL					Assay Description Agonist activity at mouse MC3 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