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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cathepsin B' and Ligand = 'BDBM50514790'   
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 B


(Homo sapiens (Human))		BDBM50514790
PNG
(CHEMBL4565998)
Show SMILES CC(C)C[C@H](NC(=O)CCCCCn1cc(CCCC2=C3C(C)=CC(C)=[N+]3[B-](F)(F)n3c(C)cc(C)c23)nn1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)COC(=O)c1c(C)cccc1C |r,c:19,22,25|
Show InChI InChI=1S/C54H79BF2N12O8/c1-31(2)25-42(61-45(72)22-12-11-13-24-67-28-39(65-66-67)19-15-20-40-48-35(7)26-37(9)68(48)55(56,57)69-38(10)27-36(8)49(40)69)50(73)64-47(32(3)4)52(75)63-43(29-70)51(74)62-41(21-16-23-60-54(58)59)44(71)30-77-53(76)46-33(5)17-14-18-34(46)6/h14,17-18,26-28,31-32,41-43,47,70H,11-13,15-16,19-25,29-30H2,1-10H3,(H,61,72)(H,62,74)(H,63,75)(H,64,73)(H4,58,59,60)/t41-,42-,43-,47-/m0/s1
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MMDB

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 210n/an/an/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Inhibition of recombinant human cathepsin B expressed in Escherichia coli BL21 (DE3) using zRR-AMC as substrate measured after 2 hrs by fluorescence ...

J Med Chem 63: 3996-4004 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01879
BindingDB Entry DOI: 10.7270/Q2SN0DBR
More data for this
Ligand-Target Pair