Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Melanocortin receptor 4' and Ligand = 'BDBM50339346'   

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)	BDBM50339346 ((R)-trans-(2S,5S,8S,11S,14R,19R,22S,25R,28R,31S)-2...) Show SMILES C[C@@H]1NC(=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)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:1.0,46.49,67.109,72.93,wD:13.13,5.5,76.81,57.61,37.38,26.28,90.96,105.113,(13.98,-2.99,;15.3,-2.22,;16.62,-2.98,;16.62,-4.5,;15.31,-5.27,;17.94,-5.26,;19.26,-4.5,;19.26,-2.98,;17.94,-2.21,;20.58,-2.21,;17.95,-6.79,;19.28,-7.53,;20.59,-6.77,;19.29,-9.07,;20.8,-9.31,;21.35,-10.73,;20.53,-12.02,;21.5,-13.2,;22.92,-12.64,;24.28,-13.33,;25.55,-12.49,;25.46,-10.96,;24.1,-10.28,;22.83,-11.11,;17.97,-9.85,;16.62,-9.13,;15.33,-9.95,;15.25,-8.42,;13.88,-7.66,;13.87,-6.09,;12.5,-5.32,;11.16,-6.12,;9.8,-5.35,;11.18,-7.69,;13.98,-9.24,;12.69,-10.07,;11.34,-9.36,;12.76,-11.6,;14.11,-12.3,;15.4,-11.48,;16.73,-12.19,;18.03,-11.38,;19.41,-12.11,;11.48,-12.43,;10.09,-11.71,;10,-10.15,;8.76,-12.55,;8.73,-14.12,;10.1,-14.87,;10.12,-16.44,;11.48,-17.2,;12.82,-16.4,;12.8,-14.82,;11.43,-14.07,;7.37,-11.81,;6.07,-12.7,;6.12,-14.27,;4.75,-11.9,;3.5,-12.79,;3.49,-14.32,;2.24,-15.19,;2.7,-16.65,;4.22,-16.66,;4.71,-15.22,;4.77,-10.37,;3.46,-9.57,;2.12,-10.31,;3.49,-8.03,;4.87,-7.3,;4.93,-5.73,;12.79,-2.24,;12.76,-.68,;11.39,.08,;11.36,1.61,;12.67,2.4,;12.67,3.96,;13.97,1.6,;15.27,2.4,;15.24,3.92,;13.9,4.65,;13.86,6.17,;15.17,6.96,;16.5,6.24,;16.54,4.71,;13.98,.06,;15.3,-.68,;16.57,.14,;10.04,-.73,;10.07,-2.3,;8.68,.03,;7.33,-.78,;5.96,-.03,;5.93,1.55,;7.28,2.35,;7.25,3.91,;5.88,4.67,;5.85,6.23,;4.53,3.86,;4.57,2.29,;7.36,-2.35,;8.73,-3.1,;6.02,-3.15,;2.16,-7.2,;2.2,-5.64,;3.58,-4.89,;.88,-4.82,;.92,-3.26,;-.51,-5.56,;-1.84,-4.73,;-1.78,-3.17,;-3.11,-2.35,;-4.49,-3.09,;-5.83,-2.27,;-4.54,-4.67,;-3.2,-5.48,)| Show InChI InChI=1S/C77H94N20O15S3/c1-42-67(103)90-56(29-43-11-4-2-5-12-43)70(106)96-62(74(110)89-55(66(80)102)28-46-20-24-51(99)25-21-46)39-115-114-38-61(94-68(104)53(78)27-45-18-22-50(98)23-19-45)75(111)92-58(32-49-35-83-41-86-49)72(108)91-57(30-44-13-6-3-7-14-44)71(107)95-60-37-113-40-65(101)97(36-48(88-73(60)109)15-10-26-84-77(81)82)63(31-47-34-85-54-17-9-8-16-52(47)54)76(112)93-59(33-64(79)100)69(105)87-42/h2-9,11-14,16-25,34-35,41-42,48,53,55-63,85,98-99H,10,15,26-33,36-40,78H2,1H3,(H2,79,100)(H2,80,102)(H,83,86)(H,87,105)(H,88,109)(H,89,110)(H,90,103)(H,91,108)(H,92,111)(H,93,112)(H,94,104)(H,95,107)(H,96,106)(H4,81,82,84)/t42-,48-,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	85	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