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32 similar compounds to monomer 50314176

Compile data set for download or QSAR
Wt: 628.5
BDBM50182105
Wt: 652.1
BDBM50182091
Wt: 633.6
BDBM50182092
Wt: 631.7
BDBM50182094
Wt: 617.6
BDBM50182110
Wt: 663.0
BDBM50182114
Wt: 668.1
BDBM50182103
Wt: 644.5
BDBM50182118
Wt: 732.9
BDBM50314159
Wt: 656.8
BDBM50314160
Wt: 711.9
BDBM50314161
Wt: 642.7
BDBM50314162
Wt: 718.8
BDBM50314163
Wt: 682.8
BDBM50314164
Wt: 712.8
BDBM50314165
Displayed 1 to 15 (of 32 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 28 hits for monomerid = 50182105,50182091,50182092,50182094,50182110,50182114,50182103,50182118,50314159,50314160,50314161,50314162,50314163,50314164,50314165   
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))
BDBM50182091
PNG
(6-chloro-4-(1-(3-(5-(methylsulfonyl)-3-(4-(trifluo...)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CCCN1CCC(CC1)N1C(=O)COc2ccc(Cl)cc12)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C30H33ClF3N5O4S/c1-44(41,42)37-16-11-25-24(18-37)29(20-3-5-21(6-4-20)30(32,33)34)35-38(25)13-2-12-36-14-9-23(10-15-36)39-26-17-22(31)7-8-27(26)43-19-28(39)40/h3-8,17,23H,2,9-16,18-19H2,1H3
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n/an/a 130n/an/an/an/an/an/a



Johnson and Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S


Bioorg Med Chem Lett 16: 2209-12 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.038
BindingDB Entry DOI: 10.7270/Q2K35T7W
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50314165
PNG
(1-(1-(3-(3-(3-(2-(4-hydroxypiperidin-1-yl)ethylthi...)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CCCN1CCC(CC1)N1CCCC1=O)-c1ccc(c(SCCN2CCC(O)CC2)c1)C(F)(F)F
Show InChI InChI=1S/C33H47F3N6O4S2/c1-48(45,46)40-19-11-29-27(23-40)32(37-42(29)14-3-12-38-15-7-25(8-16-38)41-13-2-4-31(41)44)24-5-6-28(33(34,35)36)30(22-24)47-21-20-39-17-9-26(43)10-18-39/h5-6,22,25-26,43H,2-4,7-21,23H2,1H3
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n/an/a 350n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S in human JY cells assessed as inhibition of invariant chain degradation


Bioorg Med Chem Lett 20: 2370-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.108
BindingDB Entry DOI: 10.7270/Q2G160Z4
More data for this
Ligand-Target Pair
HLA-DR antigens-associated invariant chain


(Homo sapiens (Human))
BDBM50182094
PNG
(5-methyl-4-(1-(3-(5-(methylsulfonyl)-3-(4-(trifluo...)
Show SMILES Cc1cccc2OCC(=O)N(C3CCN(CCCn4nc(c5CN(CCc45)S(C)(=O)=O)-c4ccc(cc4)C(F)(F)F)CC3)c12
Show InChI InChI=1S/C31H36F3N5O4S/c1-21-5-3-6-27-30(21)39(28(40)20-43-27)24-11-16-36(17-12-24)14-4-15-38-26-13-18-37(44(2,41)42)19-25(26)29(35-38)22-7-9-23(10-8-22)31(32,33)34/h3,5-10,24H,4,11-20H2,1-2H3
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Johnson and Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of MHC2 invariant chain


Bioorg Med Chem Lett 16: 2209-12 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.038
BindingDB Entry DOI: 10.7270/Q2K35T7W
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50182103
PNG
(6-chloro-4-(1-(2-hydroxy-3-(5-(methylsulfonyl)-3-(...)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CC(O)CN1CCC(CC1)N1C(=O)COc2ccc(Cl)cc12)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1/C30H33ClF3N5O5S/c1-45(42,43)37-13-10-25-24(17-37)29(19-2-4-20(5-3-19)30(32,33)34)35-38(25)16-23(40)15-36-11-8-22(9-12-36)39-26-14-21(31)6-7-27(26)44-18-28(39)41/h2-7,14,22-23,40H,8-13,15-18H2,1H3
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n/an/a 16n/an/an/an/an/an/a



Johnson and Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S


Bioorg Med Chem Lett 16: 2209-12 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.038
BindingDB Entry DOI: 10.7270/Q2K35T7W
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50182105
PNG
(4-(1-(3-(3-(4-bromophenyl)-5-(methylsulfonyl)-4,5,...)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CCCN1CCC(CC1)N1C(=O)COc2ccccc12)-c1ccc(Br)cc1
Show InChI InChI=1S/C29H34BrN5O4S/c1-40(37,38)33-18-13-25-24(19-33)29(21-7-9-22(30)10-8-21)31-34(25)15-4-14-32-16-11-23(12-17-32)35-26-5-2-3-6-27(26)39-20-28(35)36/h2-3,5-10,23H,4,11-20H2,1H3
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n/an/a 60n/an/an/an/an/an/a



Johnson and Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S


Bioorg Med Chem Lett 16: 2209-12 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.038
BindingDB Entry DOI: 10.7270/Q2K35T7W
More data for this
Ligand-Target Pair
HLA-DR antigens-associated invariant chain


(Homo sapiens (Human))
BDBM50182110
PNG
(4-(1-(3-(5-(methylsulfonyl)-3-(4-(trifluoromethyl)...)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CCCN1CCC(CC1)N1C(=O)COc2ccccc12)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C30H34F3N5O4S/c1-43(40,41)36-18-13-25-24(19-36)29(21-7-9-22(10-8-21)30(31,32)33)34-37(25)15-4-14-35-16-11-23(12-17-35)38-26-5-2-3-6-27(26)42-20-28(38)39/h2-3,5-10,23H,4,11-20H2,1H3
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n/an/a 950n/an/an/an/an/an/a



Johnson and Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of MHC2 invariant chain


Bioorg Med Chem Lett 16: 2209-12 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.038
BindingDB Entry DOI: 10.7270/Q2K35T7W
More data for this
Ligand-Target Pair
HLA-DR antigens-associated invariant chain


(Homo sapiens (Human))
BDBM50182105
PNG
(4-(1-(3-(3-(4-bromophenyl)-5-(methylsulfonyl)-4,5,...)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CCCN1CCC(CC1)N1C(=O)COc2ccccc12)-c1ccc(Br)cc1
Show InChI InChI=1S/C29H34BrN5O4S/c1-40(37,38)33-18-13-25-24(19-33)29(21-7-9-22(30)10-8-21)31-34(25)15-4-14-32-16-11-23(12-17-32)35-26-5-2-3-6-27(26)39-20-28(35)36/h2-3,5-10,23H,4,11-20H2,1H3
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n/an/a 1.60E+3n/an/an/an/an/an/a



Johnson and Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of MHC2 invariant chain


Bioorg Med Chem Lett 16: 2209-12 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.038
BindingDB Entry DOI: 10.7270/Q2K35T7W
More data for this
Ligand-Target Pair
HLA-DR antigens-associated invariant chain


(Homo sapiens (Human))
BDBM50182092
PNG
(4-(1-(2-hydroxy-3-(5-(methylsulfonyl)-3-(4-(triflu...)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CC(O)CN1CCC(CC1)N1C(=O)COc2ccccc12)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1/C30H34F3N5O5S/c1-44(41,42)36-15-12-25-24(18-36)29(20-6-8-21(9-7-20)30(31,32)33)34-37(25)17-23(39)16-35-13-10-22(11-14-35)38-26-4-2-3-5-27(26)43-19-28(38)40/h2-9,22-23,39H,10-19H2,1H3
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n/an/a 410n/an/an/an/an/an/a



Johnson and Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of MHC2 invariant chain


Bioorg Med Chem Lett 16: 2209-12 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.038
BindingDB Entry DOI: 10.7270/Q2K35T7W
More data for this
Ligand-Target Pair
HLA-DR antigens-associated invariant chain


(Homo sapiens (Human))
BDBM50182114
PNG
(4-(1-(3-(3-(4-bromophenyl)-5-(methylsulfonyl)-4,5,...)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CCCN1CCC(CC1)N1C(=O)COc2ccc(Cl)cc12)-c1ccc(Br)cc1
Show InChI InChI=1S/C29H33BrClN5O4S/c1-41(38,39)34-16-11-25-24(18-34)29(20-3-5-21(30)6-4-20)32-35(25)13-2-12-33-14-9-23(10-15-33)36-26-17-22(31)7-8-27(26)40-19-28(36)37/h3-8,17,23H,2,9-16,18-19H2,1H3
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n/an/a 2.60E+3n/an/an/an/an/an/a



Johnson and Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of MHC2 invariant chain


Bioorg Med Chem Lett 16: 2209-12 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.038
BindingDB Entry DOI: 10.7270/Q2K35T7W
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50182094
PNG
(5-methyl-4-(1-(3-(5-(methylsulfonyl)-3-(4-(trifluo...)
Show SMILES Cc1cccc2OCC(=O)N(C3CCN(CCCn4nc(c5CN(CCc45)S(C)(=O)=O)-c4ccc(cc4)C(F)(F)F)CC3)c12
Show InChI InChI=1S/C31H36F3N5O4S/c1-21-5-3-6-27-30(21)39(28(40)20-43-27)24-11-16-36(17-12-24)14-4-15-38-26-13-18-37(44(2,41)42)19-25(26)29(35-38)22-7-9-23(10-8-22)31(32,33)34/h3,5-10,24H,4,11-20H2,1-2H3
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n/an/a 145n/an/an/an/an/an/a



Johnson and Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S


Bioorg Med Chem Lett 16: 2209-12 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.038
BindingDB Entry DOI: 10.7270/Q2K35T7W
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50182118
PNG
(4-(1-(3-(3-(4-bromophenyl)-5-(methylsulfonyl)-4,5,...)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CC(O)CN1CCC(CC1)N1C(=O)COc2ccccc12)-c1ccc(Br)cc1
Show InChI InChI=1/C29H34BrN5O5S/c1-41(38,39)33-15-12-25-24(18-33)29(20-6-8-21(30)9-7-20)31-34(25)17-23(36)16-32-13-10-22(11-14-32)35-26-4-2-3-5-27(26)40-19-28(35)37/h2-9,22-23,36H,10-19H2,1H3
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n/an/a 32n/an/an/an/an/an/a



Johnson and Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S


Bioorg Med Chem Lett 16: 2209-12 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.038
BindingDB Entry DOI: 10.7270/Q2K35T7W
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50182114
PNG
(4-(1-(3-(3-(4-bromophenyl)-5-(methylsulfonyl)-4,5,...)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CCCN1CCC(CC1)N1C(=O)COc2ccc(Cl)cc12)-c1ccc(Br)cc1
Show InChI InChI=1S/C29H33BrClN5O4S/c1-41(38,39)34-16-11-25-24(18-34)29(20-3-5-21(30)6-4-20)32-35(25)13-2-12-33-14-9-23(10-15-33)36-26-17-22(31)7-8-27(26)40-19-28(36)37/h3-8,17,23H,2,9-16,18-19H2,1H3
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n/an/a 130n/an/an/an/an/an/a



Johnson and Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S


Bioorg Med Chem Lett 16: 2209-12 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.038
BindingDB Entry DOI: 10.7270/Q2K35T7W
More data for this
Ligand-Target Pair
HLA-DR antigens-associated invariant chain


(Homo sapiens (Human))
BDBM50182103
PNG
(6-chloro-4-(1-(2-hydroxy-3-(5-(methylsulfonyl)-3-(...)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CC(O)CN1CCC(CC1)N1C(=O)COc2ccc(Cl)cc12)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1/C30H33ClF3N5O5S/c1-45(42,43)37-13-10-25-24(17-37)29(19-2-4-20(5-3-19)30(32,33)34)35-38(25)16-23(40)15-36-11-8-22(9-12-36)39-26-14-21(31)6-7-27(26)44-18-28(39)41/h2-7,14,22-23,40H,8-13,15-18H2,1H3
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n/an/a 1.30E+3n/an/an/an/an/an/a



Johnson and Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of MHC2 invariant chain


Bioorg Med Chem Lett 16: 2209-12 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.038
BindingDB Entry DOI: 10.7270/Q2K35T7W
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50182110
PNG
(4-(1-(3-(5-(methylsulfonyl)-3-(4-(trifluoromethyl)...)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CCCN1CCC(CC1)N1C(=O)COc2ccccc12)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C30H34F3N5O4S/c1-43(40,41)36-18-13-25-24(19-36)29(21-7-9-22(10-8-21)30(31,32)33)34-37(25)15-4-14-35-16-11-23(12-17-35)38-26-5-2-3-6-27(26)42-20-28(38)39/h2-3,5-10,23H,4,11-20H2,1H3
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n/an/a 23n/an/an/an/an/an/a



Johnson and Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S


Bioorg Med Chem Lett 16: 2209-12 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.038
BindingDB Entry DOI: 10.7270/Q2K35T7W
More data for this
Ligand-Target Pair
HLA-DR antigens-associated invariant chain


(Homo sapiens (Human))
BDBM50182118
PNG
(4-(1-(3-(3-(4-bromophenyl)-5-(methylsulfonyl)-4,5,...)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CC(O)CN1CCC(CC1)N1C(=O)COc2ccccc12)-c1ccc(Br)cc1
Show InChI InChI=1/C29H34BrN5O5S/c1-41(38,39)33-15-12-25-24(18-33)29(20-6-8-21(30)9-7-20)31-34(25)17-23(36)16-32-13-10-22(11-14-32)35-26-4-2-3-5-27(26)40-19-28(35)37/h2-9,22-23,36H,10-19H2,1H3
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n/an/a 1.80E+3n/an/an/an/an/an/a



Johnson and Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of MHC2 invariant chain


Bioorg Med Chem Lett 16: 2209-12 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.038
BindingDB Entry DOI: 10.7270/Q2K35T7W
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50182092
PNG
(4-(1-(2-hydroxy-3-(5-(methylsulfonyl)-3-(4-(triflu...)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CC(O)CN1CCC(CC1)N1C(=O)COc2ccccc12)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1/C30H34F3N5O5S/c1-44(41,42)36-15-12-25-24(18-36)29(20-6-8-21(9-7-20)30(31,32)33)34-37(25)17-23(39)16-35-13-10-22(11-14-35)38-26-4-2-3-5-27(26)43-19-28(38)40/h2-9,22-23,39H,10-19H2,1H3
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n/an/a 800n/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))
BDBM50182092
PNG
(4-(1-(2-hydroxy-3-(5-(methylsulfonyl)-3-(4-(triflu...)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CC(O)CN1CCC(CC1)N1C(=O)COc2ccccc12)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1/C30H34F3N5O5S/c1-44(41,42)36-15-12-25-24(18-36)29(20-6-8-21(9-7-20)30(31,32)33)34-37(25)17-23(39)16-35-13-10-22(11-14-35)38-26-4-2-3-5-27(26)43-19-28(38)40/h2-9,22-23,39H,10-19H2,1H3
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n/an/a 10n/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))
BDBM50314159
PNG
(1-(1-(3-(3-(3-(2-(benzyl(methyl)amino)ethylthio)-4...)
Show SMILES CN(CCSc1cc(ccc1C(F)(F)F)-c1nn(CCCN2CCC(CC2)N2CCCC2=O)c2CCN(Cc12)S(C)(=O)=O)Cc1ccccc1
Show InChI InChI=1S/C36H47F3N6O3S2/c1-41(25-27-8-4-3-5-9-27)22-23-49-33-24-28(11-12-31(33)36(37,38)39)35-30-26-43(50(2,47)48)21-15-32(30)45(40-35)18-7-16-42-19-13-29(14-20-42)44-17-6-10-34(44)46/h3-5,8-9,11-12,24,29H,6-7,10,13-23,25-26H2,1-2H3
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n/an/a 2.01E+3n/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 20: 2370-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.108
BindingDB Entry DOI: 10.7270/Q2G160Z4
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50314160
PNG
(1-(1-(3-(3-(3-(2-(dimethylamino)ethylthio)-4-(trif...)
Show SMILES CN(C)CCSc1cc(ccc1C(F)(F)F)-c1nn(CCCN2CCC(CC2)N2CCCC2=O)c2CCN(Cc12)S(C)(=O)=O
Show InChI InChI=1S/C30H43F3N6O3S2/c1-35(2)18-19-43-27-20-22(7-8-25(27)30(31,32)33)29-24-21-37(44(3,41)42)17-11-26(24)39(34-29)14-5-12-36-15-9-23(10-16-36)38-13-4-6-28(38)40/h7-8,20,23H,4-6,9-19,21H2,1-3H3
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n/an/a 1.28E+3n/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 20: 2370-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.108
BindingDB Entry DOI: 10.7270/Q2G160Z4
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50314161
PNG
(1-(1-(3-(3-(3-(2-(4-methylpiperazin-1-yl)ethylthio...)
Show SMILES CN1CCN(CCSc2cc(ccc2C(F)(F)F)-c2nn(CCCN3CCC(CC3)N3CCCC3=O)c3CCN(Cc23)S(C)(=O)=O)CC1
Show InChI InChI=1S/C33H48F3N7O3S2/c1-38-17-19-40(20-18-38)21-22-47-30-23-25(6-7-28(30)33(34,35)36)32-27-24-41(48(2,45)46)16-10-29(27)43(37-32)13-4-11-39-14-8-26(9-15-39)42-12-3-5-31(42)44/h6-7,23,26H,3-5,8-22,24H2,1-2H3
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n/an/a 1.06E+3n/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 20: 2370-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.108
BindingDB Entry DOI: 10.7270/Q2G160Z4
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50314162
PNG
(1-(1-(3-(3-(3-(2-(methylamino)ethylthio)-4-(triflu...)
Show SMILES CNCCSc1cc(ccc1C(F)(F)F)-c1nn(CCCN2CCC(CC2)N2CCCC2=O)c2CCN(Cc12)S(C)(=O)=O
Show InChI InChI=1S/C29H41F3N6O3S2/c1-33-11-18-42-26-19-21(6-7-24(26)29(30,31)32)28-23-20-36(43(2,40)41)17-10-25(23)38(34-28)14-4-12-35-15-8-22(9-16-35)37-13-3-5-27(37)39/h6-7,19,22,33H,3-5,8-18,20H2,1-2H3
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n/an/a 800n/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 20: 2370-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.108
BindingDB Entry DOI: 10.7270/Q2G160Z4
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50314163
PNG
(1-(1-(3-(3-(3-(2-(benzylamino)ethylthio)-4-(triflu...)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CCCN1CCC(CC1)N1CCCC1=O)-c1ccc(c(SCCNCc2ccccc2)c1)C(F)(F)F
Show InChI InChI=1S/C35H45F3N6O3S2/c1-49(46,47)42-21-14-31-29(25-42)34(40-44(31)18-6-16-41-19-12-28(13-20-41)43-17-5-9-33(43)45)27-10-11-30(35(36,37)38)32(23-27)48-22-15-39-24-26-7-3-2-4-8-26/h2-4,7-8,10-11,23,28,39H,5-6,9,12-22,24-25H2,1H3
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n/an/a 700n/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 20: 2370-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.108
BindingDB Entry DOI: 10.7270/Q2G160Z4
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50314164
PNG
(1-(1-(3-(5-(methylsulfonyl)-3-(3-(2-(pyrrolidin-1-...)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CCCN1CCC(CC1)N1CCCC1=O)-c1ccc(c(SCCN2CCCC2)c1)C(F)(F)F
Show InChI InChI=1S/C32H45F3N6O3S2/c1-46(43,44)39-19-11-28-26(23-39)31(24-7-8-27(32(33,34)35)29(22-24)45-21-20-37-12-2-3-13-37)36-41(28)16-5-14-38-17-9-25(10-18-38)40-15-4-6-30(40)42/h7-8,22,25H,2-6,9-21,23H2,1H3
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n/an/a 410n/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 20: 2370-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.108
BindingDB Entry DOI: 10.7270/Q2G160Z4
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50314165
PNG
(1-(1-(3-(3-(3-(2-(4-hydroxypiperidin-1-yl)ethylthi...)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CCCN1CCC(CC1)N1CCCC1=O)-c1ccc(c(SCCN2CCC(O)CC2)c1)C(F)(F)F
Show InChI InChI=1S/C33H47F3N6O4S2/c1-48(45,46)40-19-11-29-27(23-40)32(37-42(29)14-3-12-38-15-7-25(8-16-38)41-13-2-4-31(41)44)24-5-6-28(33(34,35)36)30(22-24)47-21-20-39-17-9-26(43)10-18-39/h5-6,22,25-26,43H,2-4,7-21,23H2,1H3
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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 human cathepsin S


Bioorg Med Chem Lett 20: 2370-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.108
BindingDB Entry DOI: 10.7270/Q2G160Z4
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50314161
PNG
(1-(1-(3-(3-(3-(2-(4-methylpiperazin-1-yl)ethylthio...)
Show SMILES CN1CCN(CCSc2cc(ccc2C(F)(F)F)-c2nn(CCCN3CCC(CC3)N3CCCC3=O)c3CCN(Cc23)S(C)(=O)=O)CC1
Show InChI InChI=1S/C33H48F3N7O3S2/c1-38-17-19-40(20-18-38)21-22-47-30-23-25(6-7-28(30)33(34,35)36)32-27-24-41(48(2,45)46)16-10-29(27)43(37-32)13-4-11-39-14-8-26(9-15-39)42-12-3-5-31(42)44/h6-7,23,26H,3-5,8-22,24H2,1-2H3
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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 cathepsin S in human JY cells assessed as inhibition of invariant chain degradation


Bioorg Med Chem Lett 20: 2370-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.108
BindingDB Entry DOI: 10.7270/Q2G160Z4
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50314163
PNG
(1-(1-(3-(3-(3-(2-(benzylamino)ethylthio)-4-(triflu...)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CCCN1CCC(CC1)N1CCCC1=O)-c1ccc(c(SCCNCc2ccccc2)c1)C(F)(F)F
Show InChI InChI=1S/C35H45F3N6O3S2/c1-49(46,47)42-21-14-31-29(25-42)34(40-44(31)18-6-16-41-19-12-28(13-20-41)43-17-5-9-33(43)45)27-10-11-30(35(36,37)38)32(23-27)48-22-15-39-24-26-7-3-2-4-8-26/h2-4,7-8,10-11,23,28,39H,5-6,9,12-22,24-25H2,1H3
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n/an/a 460n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S in human JY cells assessed as inhibition of invariant chain degradation


Bioorg Med Chem Lett 20: 2370-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.108
BindingDB Entry DOI: 10.7270/Q2G160Z4
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50314164
PNG
(1-(1-(3-(5-(methylsulfonyl)-3-(3-(2-(pyrrolidin-1-...)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CCCN1CCC(CC1)N1CCCC1=O)-c1ccc(c(SCCN2CCCC2)c1)C(F)(F)F
Show InChI InChI=1S/C32H45F3N6O3S2/c1-46(43,44)39-19-11-28-26(23-39)31(24-7-8-27(32(33,34)35)29(22-24)45-21-20-37-12-2-3-13-37)36-41(28)16-5-14-38-17-9-25(10-18-38)40-15-4-6-30(40)42/h7-8,22,25H,2-6,9-21,23H2,1H3
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n/an/a 80n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S in human JY cells assessed as inhibition of invariant chain degradation


Bioorg Med Chem Lett 20: 2370-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.108
BindingDB Entry DOI: 10.7270/Q2G160Z4
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50182092
PNG
(4-(1-(2-hydroxy-3-(5-(methylsulfonyl)-3-(4-(triflu...)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CC(O)CN1CCC(CC1)N1C(=O)COc2ccccc12)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1/C30H34F3N5O5S/c1-44(41,42)36-15-12-25-24(18-36)29(20-6-8-21(9-7-20)30(31,32)33)34-37(25)17-23(39)16-35-13-10-22(11-14-35)38-26-4-2-3-5-27(26)43-19-28(38)40/h2-9,22-23,39H,10-19H2,1H3
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n/an/a 28n/an/an/an/an/an/a



Johnson and Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S


Bioorg Med Chem Lett 16: 2209-12 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.038
BindingDB Entry DOI: 10.7270/Q2K35T7W
More data for this
Ligand-Target Pair