Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Melanocortin receptor 4' and Ligand = 'BDBM50339343'   

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)	BDBM50339343 ((S)-cis-(2R,5S,8S,11S,14S,17S,20R,25R,28S,31S)-31-...) 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)NC(=O)[C@@H](Cc2ccccc2)N2C[C@H](Cc3cnc[nH]3)NC(=O)[C@@H](CSCC2=O)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:27.29,13.13,1.0,76.81,58.61,90.96,wD:5.5,67.109,48.51,38.40,72.93,105.113,(16.35,-42.78,;15.03,-41.99,;15.05,-40.44,;16.39,-39.69,;17.71,-40.47,;16.41,-38.16,;15.08,-37.36,;13.74,-38.12,;13.72,-39.66,;12.42,-37.32,;17.75,-37.4,;17.77,-35.85,;16.45,-35.07,;19.12,-35.1,;20.44,-35.89,;20.43,-37.42,;19.17,-38.32,;19.63,-39.8,;21.17,-39.82,;22.19,-40.97,;23.71,-40.67,;24.21,-39.21,;23.19,-38.05,;21.67,-38.35,;19.15,-33.56,;20.48,-32.8,;21.81,-33.59,;20.51,-31.26,;21.83,-30.48,;21.82,-28.93,;23.15,-28.16,;23.14,-26.62,;24.46,-25.83,;25.81,-26.59,;24.46,-24.29,;19.17,-30.49,;17.82,-31.26,;17.82,-32.8,;16.49,-30.49,;16.5,-28.94,;17.83,-28.18,;19.16,-28.96,;20.49,-28.2,;20.5,-26.66,;19.17,-25.88,;17.83,-26.65,;15.14,-31.25,;13.81,-30.47,;12.47,-31.23,;12.46,-29.69,;13.72,-28.81,;15.17,-29.3,;16.09,-28.06,;15.21,-26.81,;13.74,-27.26,;11.14,-30.46,;9.81,-31.23,;8.47,-30.47,;9.81,-32.78,;11.14,-33.55,;12.46,-32.78,;13.8,-33.56,;15.14,-32.79,;16.48,-33.58,;8.47,-33.56,;7.14,-32.8,;7.13,-31.26,;5.81,-33.58,;5.82,-35.11,;7.16,-35.87,;8.21,-39.74,;9.53,-40.52,;9.5,-42.06,;10.87,-42.79,;10.92,-44.33,;9.62,-45.15,;12.3,-45.03,;12.25,-46.58,;13.57,-47.38,;14.93,-46.65,;16.24,-47.46,;16.2,-49,;14.84,-49.74,;13.52,-48.93,;13.66,-44.28,;13.68,-42.74,;12.36,-41.95,;8.18,-42.85,;8.2,-44.39,;6.84,-42.09,;5.52,-42.88,;5.54,-44.42,;4.21,-45.2,;2.88,-44.44,;1.55,-45.22,;1.57,-46.76,;.25,-47.55,;2.92,-47.52,;4.23,-46.73,;4.17,-42.12,;2.85,-42.91,;4.16,-40.59,;4.48,-32.81,;3.14,-33.59,;3.15,-35.13,;1.81,-32.82,;1.8,-31.29,;.48,-33.6,;-.85,-32.84,;-.85,-31.3,;-2.18,-30.54,;-3.52,-31.32,;-4.85,-30.55,;-3.5,-32.86,;-2.17,-33.61,)| Show InChI InChI=1S/C77H94N20O15S3/c1-42-67(103)91-57(29-43-11-4-2-5-12-43)71(107)96-62(74(110)90-56(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)95-60-37-113-40-65(101)97(36-49(88-73(60)109)32-48-35-83-41-86-48)63(30-44-13-6-3-7-14-44)76(112)89-55(17-10-26-84-77(81)82)69(105)92-58(31-47-34-85-54-16-9-8-15-52(47)54)72(108)93-59(33-64(79)100)70(106)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,87,106)(H,88,109)(H,89,112)(H,90,110)(H,91,103)(H,92,105)(H,93,108)(H,94,104)(H,95,111)(H,96,107)(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	3.06E+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