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7 similar compounds to monomer 50221227

Compile data set for download or QSAR
Wt: 678.7
BDBM50221231
Wt: 776.9
BDBM50221214
Wt: 706.8
BDBM50221233
Wt: 636.7
BDBM50221234
Wt: 691.8
BDBM50221235
Wt: 694.7
BDBM50221242
Wt: 664.7
BDBM50221226

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 11 hits for monomerid = 50221231,50221214,50221233,50221234,50221235,50221242,50221226   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cathepsin S


(Homo sapiens (Human))
BDBM50221214
PNG
(6-fluoro-3-(1-(3-(5-(methylsulfonyl)-3-(4-(trifluo...)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CCCN1CCC(CC1)c1c(sc2cc(F)ccc12)C(=O)NCCN1CCOCC1)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C37H44F4N6O4S2/c1-53(49,50)46-17-11-31-30(24-46)34(26-3-5-27(6-4-26)37(39,40)41)43-47(31)14-2-13-44-15-9-25(10-16-44)33-29-8-7-28(38)23-32(29)52-35(33)36(48)42-12-18-45-19-21-51-22-20-45/h3-8,23,25H,2,9-22,24H2,1H3,(H,42,48)
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n/an/a 340n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S in human JY cells by invariant chain degradation assay


Bioorg Med Chem Lett 17: 5525-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.038
BindingDB Entry DOI: 10.7270/Q2ST7PKK
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50221226
PNG
(6-fluoro-3-(1-(3-(5-(methylsulfonyl)-3-(4-(trifluo...)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CCCN1CCC(CC1)c1c(sc2cc(F)ccc12)C(O)=O)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C31H32F4N4O4S2/c1-45(42,43)38-16-11-25-24(18-38)28(20-3-5-21(6-4-20)31(33,34)35)36-39(25)13-2-12-37-14-9-19(10-15-37)27-23-8-7-22(32)17-26(23)44-29(27)30(40)41/h3-8,17,19H,2,9-16,18H2,1H3,(H,40,41)
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n/an/a 100n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S


Bioorg Med Chem Lett 17: 5525-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.038
BindingDB Entry DOI: 10.7270/Q2ST7PKK
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50221233
PNG
(CHEMBL395039 | N-(2-aminoethyl)-6-fluoro-3-(1-(3-(...)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CCCN1CCC(CC1)c1c(sc2cc(F)ccc12)C(=O)NCCN)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C33H38F4N6O3S2/c1-48(45,46)42-18-11-27-26(20-42)30(22-3-5-23(6-4-22)33(35,36)37)40-43(27)15-2-14-41-16-9-21(10-17-41)29-25-8-7-24(34)19-28(25)47-31(29)32(44)39-13-12-38/h3-8,19,21H,2,9-18,20,38H2,1H3,(H,39,44)
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n/an/a 5.50E+3n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S in human JY cells by invariant chain degradation assay


Bioorg Med Chem Lett 17: 5525-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.038
BindingDB Entry DOI: 10.7270/Q2ST7PKK
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50221231
PNG
(CHEMBL238410 | methyl 6-fluoro-3-(1-(3-(5-(methyls...)
Show SMILES COC(=O)c1sc2cc(F)ccc2c1C1CCN(CCCn2nc(c3CN(CCc23)S(C)(=O)=O)-c2ccc(cc2)C(F)(F)F)CC1
Show InChI InChI=1S/C32H34F4N4O4S2/c1-44-31(41)30-28(24-9-8-23(33)18-27(24)45-30)20-10-15-38(16-11-20)13-3-14-40-26-12-17-39(46(2,42)43)19-25(26)29(37-40)21-4-6-22(7-5-21)32(34,35)36/h4-9,18,20H,3,10-17,19H2,1-2H3
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n/an/a 130n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S


Bioorg Med Chem Lett 17: 5525-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.038
BindingDB Entry DOI: 10.7270/Q2ST7PKK
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50221214
PNG
(6-fluoro-3-(1-(3-(5-(methylsulfonyl)-3-(4-(trifluo...)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CCCN1CCC(CC1)c1c(sc2cc(F)ccc12)C(=O)NCCN1CCOCC1)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C37H44F4N6O4S2/c1-53(49,50)46-17-11-31-30(24-46)34(26-3-5-27(6-4-26)37(39,40)41)43-47(31)14-2-13-44-15-9-25(10-16-44)33-29-8-7-28(38)23-32(29)52-35(33)36(48)42-12-18-45-19-21-51-22-20-45/h3-8,23,25H,2,9-22,24H2,1H3,(H,42,48)
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n/an/a 39n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S


Bioorg Med Chem Lett 17: 5525-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.038
BindingDB Entry DOI: 10.7270/Q2ST7PKK
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50221242
PNG
(CHEMBL238408 | methyl 6-fluoro-3-(1-(2-hydroxy-3-(...)
Show SMILES COC(=O)c1sc2cc(F)ccc2c1C1CCN(CC(O)Cn2nc(c3CN(CCc23)S(C)(=O)=O)-c2ccc(cc2)C(F)(F)F)CC1
Show InChI InChI=1/C32H34F4N4O5S2/c1-45-31(42)30-28(24-8-7-22(33)15-27(24)46-30)19-9-12-38(13-10-19)16-23(41)17-40-26-11-14-39(47(2,43)44)18-25(26)29(37-40)20-3-5-21(6-4-20)32(34,35)36/h3-8,15,19,23,41H,9-14,16-18H2,1-2H3
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n/an/a 130n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S


Bioorg Med Chem Lett 17: 5525-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.038
BindingDB Entry DOI: 10.7270/Q2ST7PKK
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50221233
PNG
(CHEMBL395039 | N-(2-aminoethyl)-6-fluoro-3-(1-(3-(...)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CCCN1CCC(CC1)c1c(sc2cc(F)ccc12)C(=O)NCCN)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C33H38F4N6O3S2/c1-48(45,46)42-18-11-27-26(20-42)30(22-3-5-23(6-4-22)33(35,36)37)40-43(27)15-2-14-41-16-9-21(10-17-41)29-25-8-7-24(34)19-28(25)47-31(29)32(44)39-13-12-38/h3-8,19,21H,2,9-18,20,38H2,1H3,(H,39,44)
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n/an/a 47n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S


Bioorg Med Chem Lett 17: 5525-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.038
BindingDB Entry DOI: 10.7270/Q2ST7PKK
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50221226
PNG
(6-fluoro-3-(1-(3-(5-(methylsulfonyl)-3-(4-(trifluo...)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CCCN1CCC(CC1)c1c(sc2cc(F)ccc12)C(O)=O)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C31H32F4N4O4S2/c1-45(42,43)38-16-11-25-24(18-38)28(20-3-5-21(6-4-20)31(33,34)35)36-39(25)13-2-12-37-14-9-19(10-15-37)27-23-8-7-22(32)17-26(23)44-29(27)30(40)41/h3-8,17,19H,2,9-16,18H2,1H3,(H,40,41)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S in human JY cells by invariant chain degradation assay


Bioorg Med Chem Lett 17: 5525-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.038
BindingDB Entry DOI: 10.7270/Q2ST7PKK
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50221231
PNG
(CHEMBL238410 | methyl 6-fluoro-3-(1-(3-(5-(methyls...)
Show SMILES COC(=O)c1sc2cc(F)ccc2c1C1CCN(CCCn2nc(c3CN(CCc23)S(C)(=O)=O)-c2ccc(cc2)C(F)(F)F)CC1
Show InChI InChI=1S/C32H34F4N4O4S2/c1-44-31(41)30-28(24-9-8-23(33)18-27(24)45-30)20-10-15-38(16-11-20)13-3-14-40-26-12-17-39(46(2,42)43)19-25(26)29(37-40)21-4-6-22(7-5-21)32(34,35)36/h4-9,18,20H,3,10-17,19H2,1-2H3
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n/an/a 1.80E+3n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S in human JY cells by invariant chain degradation assay


Bioorg Med Chem Lett 17: 5525-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.038
BindingDB Entry DOI: 10.7270/Q2ST7PKK
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50221235
PNG
(6-fluoro-N,N-dimethyl-3-(1-(3-(5-(methylsulfonyl)-...)
Show SMILES CN(C)C(=O)c1sc2cc(F)ccc2c1C1CCN(CCCn2nc(c3CN(CCc23)S(C)(=O)=O)-c2ccc(cc2)C(F)(F)F)CC1
Show InChI InChI=1S/C33H37F4N5O3S2/c1-39(2)32(43)31-29(25-10-9-24(34)19-28(25)46-31)21-11-16-40(17-12-21)14-4-15-42-27-13-18-41(47(3,44)45)20-26(27)30(38-42)22-5-7-23(8-6-22)33(35,36)37/h5-10,19,21H,4,11-18,20H2,1-3H3
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n/an/a 370n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S


Bioorg Med Chem Lett 17: 5525-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.038
BindingDB Entry DOI: 10.7270/Q2ST7PKK
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50221234
PNG
(1-(4-(6-fluorobenzo[b]thiophen-3-yl)piperidin-1-yl...)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CC(O)CN1CCC(CC1)c1csc2cc(F)ccc12)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1/C30H32F4N4O3S2/c1-43(40,41)37-13-10-27-25(17-37)29(20-2-4-21(5-3-20)30(32,33)34)35-38(27)16-23(39)15-36-11-8-19(9-12-36)26-18-42-28-14-22(31)6-7-24(26)28/h2-7,14,18-19,23,39H,8-13,15-17H2,1H3
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n/an/a 180n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S


Bioorg Med Chem Lett 17: 5525-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.038
BindingDB Entry DOI: 10.7270/Q2ST7PKK
More data for this
Ligand-Target Pair