Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Melanocortin receptor 4' and Ligand = 'BDBM50339345'   

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)	BDBM50339345 ((S)-cis-(2S,5S,8S,11S,14S,17S,22R,25S,28S,31R)-25-...) 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:5.5,72.93,48.50,37.39,67.109,90.96,wD:27.29,13.13,1.0,76.81,57.61,105.113,(15.4,-29.67,;14.08,-30.48,;14.12,-32.01,;15.48,-32.75,;16.79,-31.94,;15.52,-34.28,;14.2,-35.09,;12.85,-34.35,;12.81,-32.82,;11.54,-35.16,;16.87,-35.03,;16.9,-36.56,;15.59,-37.37,;18.25,-37.3,;19.57,-36.49,;19.53,-34.96,;18.26,-34.08,;18.7,-32.61,;20.24,-32.56,;21.24,-31.39,;22.76,-31.67,;23.27,-33.13,;22.27,-34.3,;20.76,-34.02,;18.3,-38.83,;19.65,-39.57,;20.96,-38.77,;19.7,-41.13,;21.04,-41.89,;21.05,-43.43,;22.39,-44.19,;22.4,-45.73,;23.73,-46.49,;25.06,-45.71,;23.74,-48.02,;18.4,-41.95,;17.03,-41.23,;15.73,-42.05,;15.65,-40.51,;14.31,-39.73,;14.34,-38.18,;13.01,-37.4,;11.66,-38.16,;11.65,-39.71,;12.98,-40.49,;14.36,-41.34,;13.06,-42.17,;11.69,-41.46,;13.13,-43.72,;14.5,-44.42,;15.79,-43.6,;17.15,-44.31,;18.46,-43.49,;19.83,-44.22,;11.84,-44.55,;10.46,-43.83,;10.39,-42.29,;9.16,-44.67,;9.23,-46.22,;7.92,-47.05,;7.84,-48.58,;6.35,-48.98,;5.53,-47.68,;6.5,-46.49,;7.78,-43.96,;7.71,-42.41,;9.01,-41.58,;6.32,-41.69,;6.33,-40.15,;5.01,-39.36,;7.43,-32.91,;8.75,-32.11,;8.71,-30.58,;10.04,-29.79,;10.02,-28.24,;8.67,-27.51,;11.34,-27.46,;11.3,-25.92,;12.62,-25.12,;13.97,-25.86,;15.29,-25.07,;15.24,-23.52,;13.9,-22.78,;12.58,-23.58,;12.69,-28.2,;12.72,-29.73,;11.37,-30.47,;7.41,-29.78,;6.06,-30.53,;7.44,-28.24,;6.13,-27.44,;4.78,-28.18,;3.46,-27.38,;3.5,-25.84,;2.19,-25.05,;.84,-25.78,;-.48,-24.99,;.81,-27.33,;2.12,-28.12,;6.16,-25.9,;4.85,-25.1,;7.51,-25.16,;5,-42.48,;3.65,-41.73,;3.63,-40.19,;2.33,-42.52,;.99,-41.77,;2.35,-44.06,;1.03,-44.84,;-.31,-44.09,;-1.63,-44.88,;-1.61,-46.42,;-2.93,-47.2,;-.26,-47.17,;1.06,-46.38,)| 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	3.21E+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