Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Melanocortin receptor 4' and Ligand = 'BDBM50105882'   

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 (Homo sapiens (Human))	BDBM50105882 (CHEMBL2370533 | Cyclo Ac-Cys-Glu-His-D-Phe-(3,4-di...) Show SMILES CC(=O)N[C@@H]1CSSC[C@H](NC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(Cl)c(Cl)c2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CCC(O)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC(O)=O |wU:80.86,87.94,4.3,55.58,42.44,99.106,31.33,wD:9.78,90.102,17.17,65.69,(.52,-47.47,;1.54,-48.61,;1.05,-50.07,;3.03,-48.31,;3.52,-46.84,;5.04,-47.16,;6.57,-47.1,;8.05,-46.66,;9.39,-45.89,;10.5,-44.84,;11.32,-43.53,;11.81,-42.07,;13.32,-42.38,;11.93,-40.54,;11.69,-39.02,;11.09,-37.6,;12.42,-36.83,;10.16,-36.37,;11.27,-35.3,;12.74,-35.72,;13.97,-34.78,;15.23,-35.65,;14.81,-37.13,;15.63,-38.43,;14.9,-39.79,;13.35,-39.84,;12.55,-38.53,;13.27,-37.18,;8.97,-35.39,;7.57,-34.73,;8.06,-33.27,;6.06,-34.41,;6.19,-32.88,;7.57,-32.23,;7.71,-30.69,;9.1,-30.03,;9.23,-28.49,;10.62,-27.83,;7.95,-27.62,;4.52,-34.48,;3.05,-34.9,;2.45,-33.5,;1.71,-35.69,;.79,-34.45,;.78,-32.92,;2.1,-32.13,;2.1,-30.6,;.75,-29.85,;.73,-28.31,;-.57,-30.63,;-1.91,-29.87,;-.55,-32.16,;.61,-36.74,;-.22,-38.05,;-1.62,-37.39,;-.71,-39.51,;-2.23,-39.21,;-2.7,-37.74,;-1.81,-36.49,;-2.72,-35.25,;-4.18,-35.74,;-4.18,-37.28,;-.83,-41.05,;-.58,-42.56,;-2.06,-43,;.02,-43.98,;-1.32,-44.75,;-2.65,-43.98,;-3.98,-44.75,;-5.32,-43.98,;-3.98,-46.29,;.94,-45.22,;2.14,-46.19,;1.31,-47.49,;11.69,-45.8,;11.44,-47.33,;13.14,-45.26,;13.04,-43.73,;14.49,-43.18,;15.44,-44.38,;14.62,-45.66,;15.16,-47.1,;14.2,-48.29,;16.69,-47.33,;16.61,-45.8,;18.04,-45.24,;19,-46.44,;18.17,-47.73,;18.93,-49.06,;18.16,-50.38,;20.47,-49.06,;21.24,-47.73,;20.47,-46.39,;21.24,-45.07,;20.47,-43.73,;21.25,-42.4,;21.23,-50.38,;22.77,-50.38,;23.54,-49.06,;23.53,-51.73,;25.07,-51.73,;22.75,-53.04,;23.52,-54.39,;22.75,-55.71,;25.06,-54.39,)| Show InChI InChI=1S/C66H89Cl2N19O16S2/c1-34(88)78-49-31-104-105-32-50(64(102)87-22-8-14-52(87)65(103)86-21-7-13-51(86)56(94)43(11-4-5-19-69)80-57(95)41(70)27-55(92)93)79-53(89)30-76-58(96)47(25-36-28-75-42-10-3-2-9-38(36)42)84-59(97)44(12-6-20-74-66(71)72)81-61(99)46(24-35-15-16-39(67)40(68)23-35)83-62(100)48(26-37-29-73-33-77-37)85-60(98)45(82-63(49)101)17-18-54(90)91/h2-3,9-10,15-16,23,28-29,33,41,43-52,75H,4-8,11-14,17-22,24-27,30-32,69-70H2,1H3,(H,73,77)(H,76,96)(H,78,88)(H,79,89)(H,80,95)(H,81,99)(H,82,101)(H,83,100)(H,84,97)(H,85,98)(H,90,91)(H,92,93)(H4,71,72,74)/t41?,43?,44-,45+,46-,47+,48-,49+,50-,51?,52?/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity against human melanocortin receptor 4 (hMC4R) (concentration of the peptide at 50% specific binding)				J Med Chem 44: 3665-72 (2001) BindingDB Entry DOI: 10.7270/Q2RF5T9S
					More data for this Ligand-Target Pair