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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cathepsin S' and Ligand = 'BDBM50349203'   
Target/Host
(Institution)		LigandTarget/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		pHTemp
°C
Cathepsin S


(Homo sapiens (Human))		BDBM50349203
PNG
(CHEMBL1807698)
Show SMILES CC1CCC(C[C@H](NC(=O)c2ccco2)C(=O)N[C@H]2CC[C@@H](C)N(CC2=O)S(=O)(=O)c2ccccn2)CC1 |r,wU:6.6,wD:21.22,18.18,(28.97,-10.04,;27.63,-10.81,;27.63,-12.35,;26.31,-13.13,;24.98,-12.36,;23.65,-13.13,;23.65,-14.69,;22.31,-15.43,;20.99,-14.64,;21.01,-13.11,;19.65,-15.4,;18.26,-14.75,;17.2,-15.88,;17.95,-17.22,;19.46,-16.92,;24.98,-15.47,;24.96,-17.01,;26.33,-14.72,;27.64,-15.51,;27.51,-17.06,;28.62,-18.12,;30.15,-17.9,;31,-19.19,;30.94,-16.59,;30.39,-15.15,;28.92,-14.67,;28.91,-13.13,;32.47,-16.72,;33.12,-18.11,;31.95,-18.17,;33.36,-15.46,;32.7,-14.06,;33.57,-12.8,;35.12,-12.92,;35.77,-14.33,;34.89,-15.59,;24.96,-10.82,;26.3,-10.04,)|
Show InChI InChI=1S/C27H36N4O6S/c1-18-8-11-20(12-9-18)16-22(30-27(34)24-6-5-15-37-24)26(33)29-21-13-10-19(2)31(17-23(21)32)38(35,36)25-7-3-4-14-28-25/h3-7,14-15,18-22H,8-13,16-17H2,1-2H3,(H,29,33)(H,30,34)/t18?,19-,20?,21+,22+/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S using Ac-KQLR-AMC as substrate by fluorescence assay

Bioorg Med Chem Lett 21: 4409-15 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.045
BindingDB Entry DOI: 10.7270/Q2TT4R90
More data for this
Ligand-Target Pair