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Compile Data Set for Download or QSAR

Found 323 hits with Last Name = 'boucharens' and Initial = 's'   
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
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50417843
PNG
(CHEMBL1667967)
Show SMILES O=c1[nH]ccc2cc(O[C@H]3CCCNC3)ccc12
Show InChI InChI=1/C14H16N2O2/c17-14-13-4-3-11(8-10(13)5-7-16-14)18-12-2-1-6-15-9-12/h3-5,7-8,12,15H,1-2,6,9H2,(H,16,17)/t12-/s2
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2.51n/an/an/an/an/an/an/an/a



MSD

Curated by ChEMBL


Assay Description
Binding affinity to ROCK1


Bioorg Med Chem Lett 21: 1084-8 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.104
BindingDB Entry DOI: 10.7270/Q2DN468G
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM14029
PNG
((R)-TRANS-4-(1-AMINOETHYL)-N-(4-PYRIDYL) CYCLOHEXA...)
Show SMILES C[C@@H](N)[C@H]1CC[C@@H](CC1)C(=O)Nc1ccncc1
Show InChI InChI=1/C14H21N3O/c1-10(15)11-2-4-12(5-3-11)14(18)17-13-6-8-16-9-7-13/h6-12H,2-5,15H2,1H3,(H,16,17,18)/t10-,11-,12-/s2
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25.1n/an/an/an/an/an/an/an/a



MSD

Curated by ChEMBL


Assay Description
Inhibition of ROCK-1


Bioorg Med Chem Lett 21: 97-101 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.060
BindingDB Entry DOI: 10.7270/Q29W0GQK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM14031
PNG
(5-(1,4-diazepane-1-sulfonyl)-1,2-dihydroisoquinoli...)
Show SMILES O=c1[nH]ccc2c(cccc12)S(=O)(=O)N1CCCNCC1
Show InChI InChI=1S/C14H17N3O3S/c18-14-12-3-1-4-13(11(12)5-7-16-14)21(19,20)17-9-2-6-15-8-10-17/h1,3-5,7,15H,2,6,8-10H2,(H,16,18)
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31.6n/an/an/an/an/an/an/an/a



MSD

Curated by ChEMBL


Assay Description
Inhibition of ROCK-1


Bioorg Med Chem Lett 21: 97-101 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.060
BindingDB Entry DOI: 10.7270/Q29W0GQK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50417844
PNG
(CHEMBL1667963)
Show SMILES Nc1nccc2c(cccc12)S(=O)(=O)N1CCCNCC1
Show InChI InChI=1S/C14H18N4O2S/c15-14-12-3-1-4-13(11(12)5-7-17-14)21(19,20)18-9-2-6-16-8-10-18/h1,3-5,7,16H,2,6,8-10H2,(H2,15,17)
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34.7n/an/an/an/an/an/an/an/a



MSD

Curated by ChEMBL


Assay Description
Binding affinity to ROCK1


Bioorg Med Chem Lett 21: 1084-8 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.104
BindingDB Entry DOI: 10.7270/Q2DN468G
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50417668
PNG
(CHEMBL1643368)
Show SMILES Nc1nccc2cc(O[C@H]3CCCNC3)ccc12
Show InChI InChI=1/C14H17N3O/c15-14-13-4-3-11(8-10(13)5-7-17-14)18-12-2-1-6-16-9-12/h3-5,7-8,12,16H,1-2,6,9H2,(H2,15,17)/t12-/s2
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37.1n/an/an/an/an/an/an/an/a



MSD

Curated by ChEMBL


Assay Description
Binding affinity to ROCK1


Bioorg Med Chem Lett 21: 1084-8 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.104
BindingDB Entry DOI: 10.7270/Q2DN468G
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50417674
PNG
(CHEMBL1643361)
Show SMILES Nc1nccc2cc(CNCCc3ccccc3)ccc12
Show InChI InChI=1S/C18H19N3/c19-18-17-7-6-15(12-16(17)9-11-21-18)13-20-10-8-14-4-2-1-3-5-14/h1-7,9,11-12,20H,8,10,13H2,(H2,19,21)
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63.1n/an/an/an/an/an/an/an/a



MSD

Curated by ChEMBL


Assay Description
Inhibition of ROCK-1


Bioorg Med Chem Lett 21: 97-101 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.060
BindingDB Entry DOI: 10.7270/Q29W0GQK
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM14027
PNG
(5-(1,4-diazepan-1-ylsulfonyl)isoquinoline | 5-(1,4...)
Show SMILES O=S(=O)(N1CCCNCC1)c1cccc2cnccc12
Show InChI InChI=1S/C14H17N3O2S/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14/h1,3-5,7,11,15H,2,6,8-10H2
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100n/an/an/an/an/an/an/an/a



MSD

Curated by ChEMBL


Assay Description
Inhibition of ROCK-1


Bioorg Med Chem Lett 21: 97-101 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.060
BindingDB Entry DOI: 10.7270/Q29W0GQK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50417667
PNG
(CHEMBL1643574)
Show SMILES Nc1nccc2cc(O[C@H]3CCCN(Cc4ccccc4)C3)ccc12
Show InChI InChI=1/C21H23N3O/c22-21-20-9-8-18(13-17(20)10-11-23-21)25-19-7-4-12-24(15-19)14-16-5-2-1-3-6-16/h1-3,5-6,8-11,13,19H,4,7,12,14-15H2,(H2,22,23)/t19-/s2
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794n/an/an/an/an/an/an/an/a



MSD

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG


Bioorg Med Chem Lett 21: 97-101 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.060
BindingDB Entry DOI: 10.7270/Q29W0GQK
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50417674
PNG
(CHEMBL1643361)
Show SMILES Nc1nccc2cc(CNCCc3ccccc3)ccc12
Show InChI InChI=1S/C18H19N3/c19-18-17-7-6-15(12-16(17)9-11-21-18)13-20-10-8-14-4-2-1-3-5-14/h1-7,9,11-12,20H,8,10,13H2,(H2,19,21)
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3.16E+3n/an/an/an/an/an/an/an/a



MSD

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG


Bioorg Med Chem Lett 21: 97-101 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.060
BindingDB Entry DOI: 10.7270/Q29W0GQK
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM14031
PNG
(5-(1,4-diazepane-1-sulfonyl)-1,2-dihydroisoquinoli...)
Show SMILES O=c1[nH]ccc2c(cccc12)S(=O)(=O)N1CCCNCC1
Show InChI InChI=1S/C14H17N3O3S/c18-14-12-3-1-4-13(11(12)5-7-16-14)21(19,20)17-9-2-6-15-8-10-17/h1,3-5,7,15H,2,6,8-10H2,(H,16,18)
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7.94E+3n/an/an/an/an/an/an/an/a



MSD

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG


Bioorg Med Chem Lett 21: 97-101 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.060
BindingDB Entry DOI: 10.7270/Q29W0GQK
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50417668
PNG
(CHEMBL1643368)
Show SMILES Nc1nccc2cc(O[C@H]3CCCNC3)ccc12
Show InChI InChI=1/C14H17N3O/c15-14-13-4-3-11(8-10(13)5-7-17-14)18-12-2-1-6-16-9-12/h3-5,7-8,12,16H,1-2,6,9H2,(H2,15,17)/t12-/s2
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2.00E+4n/an/an/an/an/an/an/an/a



MSD

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG


Bioorg Med Chem Lett 21: 97-101 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.060
BindingDB Entry DOI: 10.7270/Q29W0GQK
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM14027
PNG
(5-(1,4-diazepan-1-ylsulfonyl)isoquinoline | 5-(1,4...)
Show SMILES O=S(=O)(N1CCCNCC1)c1cccc2cnccc12
Show InChI InChI=1S/C14H17N3O2S/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14/h1,3-5,7,11,15H,2,6,8-10H2
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2.51E+4n/an/an/an/an/an/an/an/a



MSD

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG


Bioorg Med Chem Lett 21: 97-101 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.060
BindingDB Entry DOI: 10.7270/Q29W0GQK
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM14029
PNG
((R)-TRANS-4-(1-AMINOETHYL)-N-(4-PYRIDYL) CYCLOHEXA...)
Show SMILES C[C@@H](N)[C@H]1CC[C@@H](CC1)C(=O)Nc1ccncc1
Show InChI InChI=1/C14H21N3O/c1-10(15)11-2-4-12(5-3-11)14(18)17-13-6-8-16-9-7-13/h6-12H,2-5,15H2,1H3,(H,16,17,18)/t10-,11-,12-/s2
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7.94E+4n/an/an/an/an/an/an/an/a



MSD

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG


Bioorg Med Chem Lett 21: 97-101 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.060
BindingDB Entry DOI: 10.7270/Q29W0GQK
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50417843
PNG
(CHEMBL1667967)
Show SMILES O=c1[nH]ccc2cc(O[C@H]3CCCNC3)ccc12
Show InChI InChI=1/C14H16N2O2/c17-14-13-4-3-11(8-10(13)5-7-16-14)18-12-2-1-6-15-9-12/h3-5,7-8,12,15H,1-2,6,9H2,(H,16,17)/t12-/s2
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>1.00E+5n/an/an/an/an/an/an/an/a



MSD

Curated by ChEMBL


Assay Description
Displacement of [3H]-dofetilide from human ERG


Bioorg Med Chem Lett 21: 1084-8 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.104
BindingDB Entry DOI: 10.7270/Q2DN468G
More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus (Mouse))
BDBM50323257
PNG
(1-methyl-6-(4-(pyridin-2-ylmethoxy)-3-(trifluorome...)
Show SMILES Cn1cnc2c(nc(cc12)-c1ccc(OCc2ccccn2)c(c1)C(F)(F)F)C#N
Show InChI InChI=1S/C21H14F3N5O/c1-29-12-27-20-17(10-25)28-16(9-18(20)29)13-5-6-19(15(8-13)21(22,23)24)30-11-14-4-2-3-7-26-14/h2-9,12H,11H2,1H3
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n/an/a 2.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse cathepsin S by fluorescence assay


Bioorg Med Chem Lett 20: 4350-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.072
BindingDB Entry DOI: 10.7270/Q2028RR9
More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus (Mouse))
BDBM50323244
PNG
(6-(4-(3-(4-ethylpiperazin-1-yl)propoxy)-3-(trifluo...)
Show SMILES CCN1CCN(CCCOc2ccc(cc2C(F)(F)F)-c2cc3n(C)cnc3c(n2)C#N)CC1
Show InChI InChI=1S/C24H27F3N6O/c1-3-32-8-10-33(11-9-32)7-4-12-34-22-6-5-17(13-18(22)24(25,26)27)19-14-21-23(20(15-28)30-19)29-16-31(21)2/h5-6,13-14,16H,3-4,7-12H2,1-2H3
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n/an/a 2.60n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse cathepsin S by fluorescence assay


Bioorg Med Chem Lett 20: 4350-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.072
BindingDB Entry DOI: 10.7270/Q2028RR9
More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus (Mouse))
BDBM50323247
PNG
(6-(4-(3-(dimethylamino)propoxy)-3-(trifluoromethyl...)
Show SMILES CN(C)CCCOc1ccc(cc1C(F)(F)F)-c1cc2n(C)cnc2c(n1)C#N
Show InChI InChI=1S/C20H20F3N5O/c1-27(2)7-4-8-29-18-6-5-13(9-14(18)20(21,22)23)15-10-17-19(16(11-24)26-15)25-12-28(17)3/h5-6,9-10,12H,4,7-8H2,1-3H3
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n/an/a 2.60n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse cathepsin S by fluorescence assay


Bioorg Med Chem Lett 20: 4350-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.072
BindingDB Entry DOI: 10.7270/Q2028RR9
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50323087
PNG
(2-(4-ethoxy-3-(trifluoromethyl)phenyl)-9H-purine-6...)
Show SMILES CCOc1ccc(cc1C(F)(F)F)-c1nc(C#N)c2[nH]cnc2n1
Show InChI InChI=1S/C15H10F3N5O/c1-2-24-11-4-3-8(5-9(11)15(16,17)18)13-22-10(6-19)12-14(23-13)21-7-20-12/h3-5,7H,2H2,1H3,(H,20,21,22,23)
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n/an/a 3.90n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S by fluorescence assay


Bioorg Med Chem Lett 20: 4350-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.072
BindingDB Entry DOI: 10.7270/Q2028RR9
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50323087
PNG
(2-(4-ethoxy-3-(trifluoromethyl)phenyl)-9H-purine-6...)
Show SMILES CCOc1ccc(cc1C(F)(F)F)-c1nc(C#N)c2[nH]cnc2n1
Show InChI InChI=1S/C15H10F3N5O/c1-2-24-11-4-3-8(5-9(11)15(16,17)18)13-22-10(6-19)12-14(23-13)21-7-20-12/h3-5,7H,2H2,1H3,(H,20,21,22,23)
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n/an/a 3.90n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S


Bioorg Med Chem Lett 20: 4447-50 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.049
BindingDB Entry DOI: 10.7270/Q2RJ4JP2
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50323088
PNG
(2-(4-ethoxy-3-(trifluoromethyl)phenyl)-9-(2-hydrox...)
Show SMILES CCOc1ccc(cc1C(F)(F)F)-c1nc(C#N)c2ncn(CCO)c2n1
Show InChI InChI=1S/C17H14F3N5O2/c1-2-27-13-4-3-10(7-11(13)17(18,19)20)15-23-12(8-21)14-16(24-15)25(5-6-26)9-22-14/h3-4,7,9,26H,2,5-6H2,1H3
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n/an/a 4.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S


Bioorg Med Chem Lett 20: 4447-50 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.049
BindingDB Entry DOI: 10.7270/Q2RJ4JP2
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50322917
PNG
(4-(4-ethoxy-3-(trifluoromethyl)phenyl)-6-propylpyr...)
Show SMILES CCCc1cc(nc(n1)C#N)-c1ccc(OCC)c(c1)C(F)(F)F
Show InChI InChI=1S/C17H16F3N3O/c1-3-5-12-9-14(23-16(10-21)22-12)11-6-7-15(24-4-2)13(8-11)17(18,19)20/h6-9H,3-5H2,1-2H3
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n/an/a 6n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S


Bioorg Med Chem Lett 20: 4447-50 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.049
BindingDB Entry DOI: 10.7270/Q2RJ4JP2
More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus (Mouse))
BDBM50323244
PNG
(6-(4-(3-(4-ethylpiperazin-1-yl)propoxy)-3-(trifluo...)
Show SMILES CCN1CCN(CCCOc2ccc(cc2C(F)(F)F)-c2cc3n(C)cnc3c(n2)C#N)CC1
Show InChI InChI=1S/C24H27F3N6O/c1-3-32-8-10-33(11-9-32)7-4-12-34-22-6-5-17(13-18(22)24(25,26)27)19-14-21-23(20(15-28)30-19)29-16-31(21)2/h5-6,13-14,16H,3-4,7-12H2,1-2H3
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n/an/a 6.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S-mediated proteolytic cleavage of MHC2 associated invariant chain in mouse splenocytes assessed as accumulation of lip10 by ...


Bioorg Med Chem Lett 20: 4350-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.072
BindingDB Entry DOI: 10.7270/Q2028RR9
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50323089
PNG
(9-(3-(dimethylamino)propyl)-2-(4-ethoxy-3-(trifluo...)
Show SMILES CCOc1ccc(cc1C(F)(F)F)-c1nc(C#N)c2ncn(CCCN(C)C)c2n1
Show InChI InChI=1S/C20H21F3N6O/c1-4-30-16-7-6-13(10-14(16)20(21,22)23)18-26-15(11-24)17-19(27-18)29(12-25-17)9-5-8-28(2)3/h6-7,10,12H,4-5,8-9H2,1-3H3
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n/an/a 6.90n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S


Bioorg Med Chem Lett 20: 4447-50 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.049
BindingDB Entry DOI: 10.7270/Q2RJ4JP2
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50323244
PNG
(6-(4-(3-(4-ethylpiperazin-1-yl)propoxy)-3-(trifluo...)
Show SMILES CCN1CCN(CCCOc2ccc(cc2C(F)(F)F)-c2cc3n(C)cnc3c(n2)C#N)CC1
Show InChI InChI=1S/C24H27F3N6O/c1-3-32-8-10-33(11-9-32)7-4-12-34-22-6-5-17(13-18(22)24(25,26)27)19-14-21-23(20(15-28)30-19)29-16-31(21)2/h5-6,13-14,16H,3-4,7-12H2,1-2H3
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n/an/a 7.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S by fluorescence assay


Bioorg Med Chem Lett 20: 4350-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.072
BindingDB Entry DOI: 10.7270/Q2028RR9
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50323092
PNG
(2-(4-ethoxy-3-(trifluoromethyl)phenyl)-9-ethyl-9H-...)
Show SMILES CCOc1ccc(cc1C(F)(F)F)-c1nc(C#N)c2ncn(CC)c2n1
Show InChI InChI=1S/C17H14F3N5O/c1-3-25-9-22-14-12(8-21)23-15(24-16(14)25)10-5-6-13(26-4-2)11(7-10)17(18,19)20/h5-7,9H,3-4H2,1-2H3
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n/an/a 7.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S


Bioorg Med Chem Lett 20: 4447-50 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.049
BindingDB Entry DOI: 10.7270/Q2RJ4JP2
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50323248
PNG
(1-methyl-6-(4-(2-(3-oxopiperazin-1-yl)ethoxy)-3-(t...)
Show SMILES Cn1cnc2c(nc(cc12)-c1ccc(OCCN2CCNC(=O)C2)c(c1)C(F)(F)F)C#N
Show InChI InChI=1S/C21H19F3N6O2/c1-29-12-27-20-16(10-25)28-15(9-17(20)29)13-2-3-18(14(8-13)21(22,23)24)32-7-6-30-5-4-26-19(31)11-30/h2-3,8-9,12H,4-7,11H2,1H3,(H,26,31)
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n/an/a 7.80n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S by fluorescence assay


Bioorg Med Chem Lett 20: 4350-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.072
BindingDB Entry DOI: 10.7270/Q2028RR9
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50323253
PNG
(1-methyl-6-(4-(2-(2-oxopyrrolidin-1-yl)ethoxy)-3-(...)
Show SMILES Cn1cnc2c(nc(cc12)-c1ccc(OCCN2CCCC2=O)c(c1)C(F)(F)F)C#N
Show InChI InChI=1S/C21H18F3N5O2/c1-28-12-26-20-16(11-25)27-15(10-17(20)28)13-4-5-18(14(9-13)21(22,23)24)31-8-7-29-6-2-3-19(29)30/h4-5,9-10,12H,2-3,6-8H2,1H3
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n/an/a 7.80n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S by fluorescence assay


Bioorg Med Chem Lett 20: 4350-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.072
BindingDB Entry DOI: 10.7270/Q2028RR9
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50323250
PNG
(1-methyl-6-(4-(2-(piperidin-4-yl)ethoxy)-3-(triflu...)
Show SMILES Cn1cnc2c(nc(cc12)-c1ccc(OCCC2CCNCC2)c(c1)C(F)(F)F)C#N
Show InChI InChI=1S/C22H22F3N5O/c1-30-13-28-21-18(12-26)29-17(11-19(21)30)15-2-3-20(16(10-15)22(23,24)25)31-9-6-14-4-7-27-8-5-14/h2-3,10-11,13-14,27H,4-9H2,1H3
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n/an/a 8.30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S by fluorescence assay


Bioorg Med Chem Lett 20: 4350-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.072
BindingDB Entry DOI: 10.7270/Q2028RR9
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50323250
PNG
(1-methyl-6-(4-(2-(piperidin-4-yl)ethoxy)-3-(triflu...)
Show SMILES Cn1cnc2c(nc(cc12)-c1ccc(OCCC2CCNCC2)c(c1)C(F)(F)F)C#N
Show InChI InChI=1S/C22H22F3N5O/c1-30-13-28-21-18(12-26)29-17(11-19(21)30)15-2-3-20(16(10-15)22(23,24)25)31-9-6-14-4-7-27-8-5-14/h2-3,10-11,13-14,27H,4-9H2,1H3
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n/an/a 9n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S by fluorescence assay


Bioorg Med Chem Lett 20: 4350-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.072
BindingDB Entry DOI: 10.7270/Q2028RR9
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50323245
PNG
(1-methyl-6-(4-(3-(4-methylpiperazin-1-yl)propoxy)-...)
Show SMILES CN1CCN(CCCOc2ccc(cc2C(F)(F)F)-c2cc3n(C)cnc3c(n2)C#N)CC1
Show InChI InChI=1S/C23H25F3N6O/c1-30-7-9-32(10-8-30)6-3-11-33-21-5-4-16(12-17(21)23(24,25)26)18-13-20-22(19(14-27)29-18)28-15-31(20)2/h4-5,12-13,15H,3,6-11H2,1-2H3
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n/an/a 9.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S by fluorescence assay


Bioorg Med Chem Lett 20: 4350-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.072
BindingDB Entry DOI: 10.7270/Q2028RR9
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50323255
PNG
(1-methyl-6-(4-(pyridin-4-ylmethoxy)-3-(trifluorome...)
Show SMILES Cn1cnc2c(nc(cc12)-c1ccc(OCc2ccncc2)c(c1)C(F)(F)F)C#N
Show InChI InChI=1S/C21H14F3N5O/c1-29-12-27-20-17(10-25)28-16(9-18(20)29)14-2-3-19(15(8-14)21(22,23)24)30-11-13-4-6-26-7-5-13/h2-9,12H,11H2,1H3
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n/an/a 10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S by fluorescence assay


Bioorg Med Chem Lett 20: 4350-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.072
BindingDB Entry DOI: 10.7270/Q2028RR9
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50323085
PNG
(4-(4-methyl-3-(trifluoromethyl)phenyl)-6-propylpyr...)
Show SMILES CCCc1cc(nc(n1)C#N)-c1ccc(C)c(c1)C(F)(F)F
Show InChI InChI=1S/C16H14F3N3/c1-3-4-12-8-14(22-15(9-20)21-12)11-6-5-10(2)13(7-11)16(17,18)19/h5-8H,3-4H2,1-2H3
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n/an/a 10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S


Bioorg Med Chem Lett 20: 4447-50 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.049
BindingDB Entry DOI: 10.7270/Q2RJ4JP2
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50313467
PNG
(4-(3-tert-butylphenyl)-6-propylpyrimidine-2-carbon...)
Show SMILES CCCc1cc(nc(n1)C#N)-c1cccc(c1)C(C)(C)C
Show InChI InChI=1S/C18H21N3/c1-5-7-15-11-16(21-17(12-19)20-15)13-8-6-9-14(10-13)18(2,3)4/h6,8-11H,5,7H2,1-4H3
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n/an/a 11n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin K


Bioorg Med Chem Lett 20: 4447-50 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.049
BindingDB Entry DOI: 10.7270/Q2RJ4JP2
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50323254
PNG
(1-methyl-6-(4-(2-(6-methylpyridin-2-yl)ethoxy)-3-(...)
Show SMILES Cc1cccc(CCOc2ccc(cc2C(F)(F)F)-c2cc3n(C)cnc3c(n2)C#N)n1
Show InChI InChI=1S/C23H18F3N5O/c1-14-4-3-5-16(29-14)8-9-32-21-7-6-15(10-17(21)23(24,25)26)18-11-20-22(19(12-27)30-18)28-13-31(20)2/h3-7,10-11,13H,8-9H2,1-2H3
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n/an/a 11n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S by fluorescence assay


Bioorg Med Chem Lett 20: 4350-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.072
BindingDB Entry DOI: 10.7270/Q2028RR9
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50323084
PNG
(4-(4-fluoro-3-(trifluoromethyl)phenyl)-6-propylpyr...)
Show SMILES CCCc1cc(nc(n1)C#N)-c1ccc(F)c(c1)C(F)(F)F
Show InChI InChI=1S/C15H11F4N3/c1-2-3-10-7-13(22-14(8-20)21-10)9-4-5-12(16)11(6-9)15(17,18)19/h4-7H,2-3H2,1H3
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n/an/a 13n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S


Bioorg Med Chem Lett 20: 4447-50 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.049
BindingDB Entry DOI: 10.7270/Q2RJ4JP2
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50323256
PNG
(1-methyl-6-(4-(pyridin-3-ylmethoxy)-3-(trifluorome...)
Show SMILES Cn1cnc2c(nc(cc12)-c1ccc(OCc2cccnc2)c(c1)C(F)(F)F)C#N
Show InChI InChI=1S/C21H14F3N5O/c1-29-12-27-20-17(9-25)28-16(8-18(20)29)14-4-5-19(15(7-14)21(22,23)24)30-11-13-3-2-6-26-10-13/h2-8,10,12H,11H2,1H3
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n/an/a 13n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S by fluorescence assay


Bioorg Med Chem Lett 20: 4350-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.072
BindingDB Entry DOI: 10.7270/Q2028RR9
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50323251
PNG
(1-methyl-6-(4-(piperidin-4-ylmethoxy)-3-(trifluoro...)
Show SMILES Cn1cnc2c(nc(cc12)-c1ccc(OCC2CCNCC2)c(c1)C(F)(F)F)C#N
Show InChI InChI=1S/C21H20F3N5O/c1-29-12-27-20-17(10-25)28-16(9-18(20)29)14-2-3-19(15(8-14)21(22,23)24)30-11-13-4-6-26-7-5-13/h2-3,8-9,12-13,26H,4-7,11H2,1H3
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n/an/a 14n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S by fluorescence assay


Bioorg Med Chem Lett 20: 4350-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.072
BindingDB Entry DOI: 10.7270/Q2028RR9
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50323086
PNG
(4-(4-methoxy-3-(trifluoromethyl)phenyl)-6-propylpy...)
Show SMILES CCCc1cc(nc(n1)C#N)-c1ccc(OC)c(c1)C(F)(F)F
Show InChI InChI=1S/C16H14F3N3O/c1-3-4-11-8-13(22-15(9-20)21-11)10-5-6-14(23-2)12(7-10)16(17,18)19/h5-8H,3-4H2,1-2H3
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n/an/a 15n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S


Bioorg Med Chem Lett 20: 4447-50 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.049
BindingDB Entry DOI: 10.7270/Q2RJ4JP2
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50323085
PNG
(4-(4-methyl-3-(trifluoromethyl)phenyl)-6-propylpyr...)
Show SMILES CCCc1cc(nc(n1)C#N)-c1ccc(C)c(c1)C(F)(F)F
Show InChI InChI=1S/C16H14F3N3/c1-3-4-12-8-14(22-15(9-20)21-12)11-6-5-10(2)13(7-11)16(17,18)19/h5-8H,3-4H2,1-2H3
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n/an/a 17n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin K


Bioorg Med Chem Lett 20: 4447-50 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.049
BindingDB Entry DOI: 10.7270/Q2RJ4JP2
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50313524
PNG
(3,5-dioxo-4-(3-(piperidin-1-yl)propyl)-2-(3-(trifl...)
Show SMILES FC(F)(F)c1cccc(c1)-n1nc(C#N)c(=O)n(CCCN2CCCCC2)c1=O
Show InChI InChI=1S/C19H20F3N5O2/c20-19(21,22)14-6-4-7-15(12-14)27-18(29)26(17(28)16(13-23)24-27)11-5-10-25-8-2-1-3-9-25/h4,6-7,12H,1-3,5,8-11H2
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n/an/a 17n/an/an/an/an/an/a



Schering-Plough Corporation

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin K by fluorescence assay


Bioorg Med Chem Lett 20: 1488-90 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.116
BindingDB Entry DOI: 10.7270/Q2RN380F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin S


(Homo sapiens (Human))
BDBM50323257
PNG
(1-methyl-6-(4-(pyridin-2-ylmethoxy)-3-(trifluorome...)
Show SMILES Cn1cnc2c(nc(cc12)-c1ccc(OCc2ccccn2)c(c1)C(F)(F)F)C#N
Show InChI InChI=1S/C21H14F3N5O/c1-29-12-27-20-17(10-25)28-16(9-18(20)29)13-5-6-19(15(8-13)21(22,23)24)30-11-14-4-2-3-7-26-14/h2-9,12H,11H2,1H3
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n/an/a 20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S by fluorescence assay


Bioorg Med Chem Lett 20: 4350-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.072
BindingDB Entry DOI: 10.7270/Q2028RR9
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50323091
PNG
(2-(4-methoxy-3-(trifluoromethyl)phenyl)-9H-purine-...)
Show SMILES COc1ccc(cc1C(F)(F)F)-c1nc(C#N)c2[nH]cnc2n1
Show InChI InChI=1S/C14H8F3N5O/c1-23-10-3-2-7(4-8(10)14(15,16)17)12-21-9(5-18)11-13(22-12)20-6-19-11/h2-4,6H,1H3,(H,19,20,21,22)
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n/an/a 23n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S


Bioorg Med Chem Lett 20: 4447-50 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.049
BindingDB Entry DOI: 10.7270/Q2RJ4JP2
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50323258
PNG
(6-(4-(3-hydroxypropyl)-3-(trifluoromethyl)phenyl)-...)
Show SMILES Cn1cnc2c(nc(cc12)-c1ccc(CCCO)c(c1)C(F)(F)F)C#N
Show InChI InChI=1S/C18H15F3N4O/c1-25-10-23-17-15(9-22)24-14(8-16(17)25)12-5-4-11(3-2-6-26)13(7-12)18(19,20)21/h4-5,7-8,10,26H,2-3,6H2,1H3
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n/an/a 24n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S by fluorescence assay


Bioorg Med Chem Lett 20: 4350-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.072
BindingDB Entry DOI: 10.7270/Q2028RR9
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50323271
PNG
(6-(4-ethoxy-3-(trifluoromethyl)phenyl)-1H-imidazo[...)
Show SMILES CCOc1ccc(cc1C(F)(F)F)-c1cc2nc[nH]c2c(n1)C#N
Show InChI InChI=1S/C16H11F3N4O/c1-2-24-14-4-3-9(5-10(14)16(17,18)19)11-6-12-15(22-8-21-12)13(7-20)23-11/h3-6,8H,2H2,1H3,(H,21,22)
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n/an/a 25n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S by fluorescence assay


Bioorg Med Chem Lett 20: 4350-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.072
BindingDB Entry DOI: 10.7270/Q2028RR9
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50323261
PNG
(1-(3-(dimethylamino)propyl)-6-(4-ethoxy-3-(trifluo...)
Show SMILES CCOc1ccc(cc1C(F)(F)F)-c1cc2n(CCCN(C)C)cnc2c(n1)C#N
Show InChI InChI=1S/C21H22F3N5O/c1-4-30-19-7-6-14(10-15(19)21(22,23)24)16-11-18-20(17(12-25)27-16)26-13-29(18)9-5-8-28(2)3/h6-7,10-11,13H,4-5,8-9H2,1-3H3
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n/an/a 27n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S by fluorescence assay


Bioorg Med Chem Lett 20: 4350-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.072
BindingDB Entry DOI: 10.7270/Q2028RR9
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50323246
PNG
(1-methyl-6-(4-(3-(pyrrolidin-1-yl)propoxy)-3-(trif...)
Show SMILES Cn1cnc2c(nc(cc12)-c1ccc(OCCCN2CCCC2)c(c1)C(F)(F)F)C#N
Show InChI InChI=1S/C22H22F3N5O/c1-29-14-27-21-18(13-26)28-17(12-19(21)29)15-5-6-20(16(11-15)22(23,24)25)31-10-4-9-30-7-2-3-8-30/h5-6,11-12,14H,2-4,7-10H2,1H3
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n/an/a 28n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S by fluorescence assay


Bioorg Med Chem Lett 20: 4350-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.072
BindingDB Entry DOI: 10.7270/Q2028RR9
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50313465
PNG
(4-(4-chloro-3-(trifluoromethyl)phenyl)-6-propylpyr...)
Show SMILES CCCc1cc(nc(n1)C#N)-c1ccc(Cl)c(c1)C(F)(F)F
Show InChI InChI=1S/C15H11ClF3N3/c1-2-3-10-7-13(22-14(8-20)21-10)9-4-5-12(16)11(6-9)15(17,18)19/h4-7H,2-3H2,1H3
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n/an/a 28n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S


Bioorg Med Chem Lett 20: 4447-50 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.049
BindingDB Entry DOI: 10.7270/Q2RJ4JP2
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50322925
PNG
(6-(4-(2-(2-oxopyrrolidin-1-yl)ethoxy)-3-(trifluoro...)
Show SMILES FC(F)(F)c1cc(ccc1OCCN1CCCC1=O)-c1cccc(n1)C#N
Show InChI InChI=1S/C19H16F3N3O2/c20-19(21,22)15-11-13(16-4-1-3-14(12-23)24-16)6-7-17(15)27-10-9-25-8-2-5-18(25)26/h1,3-4,6-7,11H,2,5,8-10H2
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n/an/a 29n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S by fluorescence assay


Bioorg Med Chem Lett 20: 4350-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.072
BindingDB Entry DOI: 10.7270/Q2028RR9
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50417851
PNG
(CHEMBL1667977)
Show SMILES N[C@H]1CCC[C@@H](C1)Oc1ccc2c(cc[nH]c2=O)c1
Show InChI InChI=1/C15H18N2O2/c16-11-2-1-3-12(9-11)19-13-4-5-14-10(8-13)6-7-17-15(14)18/h4-8,11-12H,1-3,9,16H2,(H,17,18)/t11-,12-/s2
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n/an/a 31.6n/an/an/an/an/an/a



MSD

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 by IMAP assay


Bioorg Med Chem Lett 21: 1084-8 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.104
BindingDB Entry DOI: 10.7270/Q2DN468G
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50323084
PNG
(4-(4-fluoro-3-(trifluoromethyl)phenyl)-6-propylpyr...)
Show SMILES CCCc1cc(nc(n1)C#N)-c1ccc(F)c(c1)C(F)(F)F
Show InChI InChI=1S/C15H11F4N3/c1-2-3-10-7-13(22-14(8-20)21-10)9-4-5-12(16)11(6-9)15(17,18)19/h4-7H,2-3H2,1H3
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n/an/a 32n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin K


Bioorg Med Chem Lett 20: 4447-50 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.049
BindingDB Entry DOI: 10.7270/Q2RJ4JP2
More data for this
Ligand-Target Pair
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