Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Melanocortin receptor 4' and Ligand = 'BDBM50339344'   

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)	BDBM50339344 ((R)-trans-(2S,5S,8S,11S,14S,17S,22R,25S,28R,31R)-2...) Show SMILES C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)N2C[C@@H](Cc3ccccc3)NC(=O)[C@H](CSCC2=O)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:5.5,72.93,37.39,67.109,90.96,wD:27.29,13.13,1.0,76.81,48.50,57.61,105.113,(15.46,-1.16,;14.14,-1.97,;14.18,-3.5,;15.53,-4.24,;16.85,-3.43,;15.58,-5.77,;14.26,-6.58,;12.91,-5.84,;12.87,-4.31,;11.6,-6.65,;16.93,-6.52,;16.96,-8.05,;15.65,-8.86,;18.31,-8.79,;19.63,-7.98,;19.59,-6.45,;18.32,-5.57,;18.76,-4.1,;20.3,-4.05,;21.3,-2.88,;22.82,-3.16,;23.33,-4.62,;22.33,-5.79,;20.82,-5.51,;18.36,-10.32,;19.71,-11.06,;21.02,-10.26,;19.75,-12.62,;21.09,-13.38,;21.11,-14.92,;22.45,-15.68,;22.46,-17.22,;23.79,-17.98,;25.12,-17.19,;23.8,-19.51,;18.45,-13.44,;17.09,-12.72,;15.79,-13.54,;15.7,-12,;14.37,-11.22,;14.4,-9.67,;13.07,-8.89,;11.72,-9.65,;11.71,-11.2,;13.04,-11.98,;14.42,-12.83,;13.12,-13.66,;11.75,-12.95,;13.19,-15.21,;14.56,-15.91,;15.85,-15.09,;17.21,-15.8,;18.52,-14.98,;19.89,-15.71,;11.89,-16.04,;10.52,-15.32,;10.45,-13.78,;9.22,-16.16,;9.29,-17.7,;7.98,-18.54,;7.9,-20.07,;6.41,-20.47,;5.59,-19.17,;6.56,-17.98,;7.84,-15.45,;7.77,-13.9,;9.07,-13.07,;6.38,-13.18,;6.39,-11.64,;5.07,-10.85,;7.49,-4.4,;8.81,-3.6,;8.77,-2.07,;10.1,-1.28,;10.08,.27,;8.73,1,;11.4,1.05,;11.36,2.59,;12.68,3.39,;14.03,2.65,;15.35,3.44,;15.3,4.99,;13.96,5.73,;12.64,4.93,;12.75,.31,;12.78,-1.22,;11.43,-1.96,;7.47,-1.27,;6.12,-2.02,;7.5,.27,;6.19,1.07,;4.84,.33,;3.52,1.13,;3.56,2.66,;2.25,3.46,;.9,2.73,;-.42,3.52,;.87,1.18,;2.18,.39,;6.22,2.61,;4.91,3.41,;7.57,3.35,;5.06,-13.97,;3.71,-13.22,;3.69,-11.68,;2.39,-14.01,;1.05,-13.26,;2.41,-15.55,;1.09,-16.33,;-.25,-15.58,;-1.57,-16.37,;-1.55,-17.9,;-2.87,-18.69,;-.2,-18.66,;1.12,-17.87,)| Show InChI InChI=1S/C77H94N20O15S3/c1-42-67(103)90-56(30-44-13-6-3-7-14-44)70(106)96-62(74(110)89-55(66(80)102)29-46-20-24-51(99)25-21-46)39-115-114-38-61(94-68(104)53(78)28-45-18-22-50(98)23-19-45)75(111)91-58(32-48-35-83-41-86-48)72(108)95-60-37-113-40-65(101)97(36-49(88-73(60)109)27-43-11-4-2-5-12-43)63(17-10-26-84-77(81)82)76(112)93-57(31-47-34-85-54-16-9-8-15-52(47)54)71(107)92-59(33-64(79)100)69(105)87-42/h2-9,11-16,18-25,34-35,41-42,49,53,55-63,85,98-99H,10,17,26-33,36-40,78H2,1H3,(H2,79,100)(H2,80,102)(H,83,86)(H,87,105)(H,88,109)(H,89,110)(H,90,103)(H,91,111)(H,92,107)(H,93,112)(H,94,104)(H,95,108)(H,96,106)(H4,81,82,84)/t42-,49+,53-,55-,56-,57-,58-,59-,60-,61-,62-,63-/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	2.73E+3	n/a	n/a	n/a	n/a
University of Florida Curated by ChEMBL					Assay Description Agonist activity at mouse melanocortin 4 receptor expressed in HEK293 cells after 48 hrs by cAMP based beta-galactosidase reporter gene assay				J Med Chem 54: 1379-90 (2011) Article DOI: 10.1021/jm101425m BindingDB Entry DOI: 10.7270/Q2FB537C
					More data for this Ligand-Target Pair