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PubChem AID 831

Compile data set for download or QSAR
Found 129 hits of Enzyme Inhibition Constant Data   
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))
BDBM35493
PNG
((2R,3R)-3-[[(1S)-1-(4-guanidinobutylcarbamoyl)-3-m...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1O[C@H]1C(O)=O)C(=O)NCCCCN=C(N)N
Show InChI InChI=1S/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19)/t9-,10+,11+/m0/s1
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n/an/a 4.46n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM32102
PNG
(1,6-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7(1H,...)
Show SMILES Cn1ncnc2c1nc(=O)n(C)c2=O
Show InChI InChI=1S/C7H7N5O2/c1-11-6(13)4-5(10-7(11)14)12(2)9-3-8-4/h3H,1-2H3
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n/an/a 176n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM31044
PNG
(1-Ethyl-6-methyl-3-thiophen-2-yl-1H-pyrimido[5,4-e...)
Show SMILES CCn1nc(nc2c1nc(=O)n(C)c2=O)-c1cccs1
Show InChI InChI=1S/C12H11N5O2S/c1-3-17-10-8(11(18)16(2)12(19)14-10)13-9(15-17)7-5-4-6-20-7/h4-6H,3H2,1-2H3
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n/an/a 257n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM32061
PNG
(1,8-bis(azanyl)-3,6-dipyrrolidin-1-yl-2,7-naphthyr...)
Show SMILES Nc1nc(cc2c(C#N)c(nc(N)c12)N1CCCC1)N1CCCC1
Show InChI InChI=1S/C17H21N7/c18-10-12-11-9-13(23-5-1-2-6-23)21-15(19)14(11)16(20)22-17(12)24-7-3-4-8-24/h9H,1-8H2,(H2,19,21)(H2,20,22)
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n/an/a 451n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41365
PNG
(MLS000118087 | N-[2-(dimethylamino)ethyl]-1,5-dime...)
Show SMILES CN(C)CCNC(=O)c1cc2c(n1C)c1ccccc1n(C)c2=O
Show InChI InChI=1S/C18H22N4O2/c1-20(2)10-9-19-17(23)15-11-13-16(21(15)3)12-7-5-6-8-14(12)22(4)18(13)24/h5-8,11H,9-10H2,1-4H3,(H,19,23)
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n/an/a 768n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41375
PNG
(MLS000118130 | N-[2-(3,4-dihydro-1H-isoquinolin-2-...)
Show SMILES Cn1c(cc2c1c1ccccc1n(C)c2=O)C(=O)NCCN1CCc2ccccc2C1
Show InChI InChI=1S/C25H26N4O2/c1-27-22(15-20-23(27)19-9-5-6-10-21(19)28(2)25(20)31)24(30)26-12-14-29-13-11-17-7-3-4-8-18(17)16-29/h3-10,15H,11-14,16H2,1-2H3,(H,26,30)
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n/an/a 797n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41371
PNG
(1,5-dimethyl-N-[2-[methyl-(phenylmethyl)amino]ethy...)
Show SMILES CN(CCNC(=O)c1cc2c(n1C)c1ccccc1n(C)c2=O)Cc1ccccc1
Show InChI InChI=1S/C24H26N4O2/c1-26(16-17-9-5-4-6-10-17)14-13-25-23(29)21-15-19-22(27(21)2)18-11-7-8-12-20(18)28(3)24(19)30/h4-12,15H,13-14,16H2,1-3H3,(H,25,29)
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n/an/a 817n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41364
PNG
(MLS000118138 | N-[2-(1-azepanyl)ethyl]-1,5-dimethy...)
Show SMILES Cn1c(cc2c1c1ccccc1n(C)c2=O)C(=O)NCCN1CCCCCC1
Show InChI InChI=1S/C22H28N4O2/c1-24-19(21(27)23-11-14-26-12-7-3-4-8-13-26)15-17-20(24)16-9-5-6-10-18(16)25(2)22(17)28/h5-6,9-10,15H,3-4,7-8,11-14H2,1-2H3,(H,23,27)
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n/an/a 890n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41374
PNG
(1,5-dimethyl-N-(2-morpholin-4-ylethyl)-4-oxidanyli...)
Show SMILES Cn1c(cc2c1c1ccccc1n(C)c2=O)C(=O)NCCN1CCOCC1
Show InChI InChI=1S/C20H24N4O3/c1-22-17(19(25)21-7-8-24-9-11-27-12-10-24)13-15-18(22)14-5-3-4-6-16(14)23(2)20(15)26/h3-6,13H,7-12H2,1-2H3,(H,21,25)
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n/an/a 1.11E+3n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41361
PNG
(MLS000118108 | N-[2-[butyl(ethyl)amino]ethyl]-1,5-...)
Show SMILES CCCCN(CC)CCNC(=O)c1cc2c(n1C)c1ccccc1n(C)c2=O
Show InChI InChI=1S/C22H30N4O2/c1-5-7-13-26(6-2)14-12-23-21(27)19-15-17-20(24(19)3)16-10-8-9-11-18(16)25(4)22(17)28/h8-11,15H,5-7,12-14H2,1-4H3,(H,23,27)
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n/an/a 1.74E+3n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41360
PNG
(MLS000118109 | N-[2-(dipropylamino)ethyl]-1,5-dime...)
Show SMILES CCCN(CCC)CCNC(=O)c1cc2c(n1C)c1ccccc1n(C)c2=O
Show InChI InChI=1S/C22H30N4O2/c1-5-12-26(13-6-2)14-11-23-21(27)19-15-17-20(24(19)3)16-9-7-8-10-18(16)25(4)22(17)28/h7-10,15H,5-6,11-14H2,1-4H3,(H,23,27)
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n/an/a 1.95E+3n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM34163
PNG
(3-Amino-7-benzyl-1-thioxo-5,6,7,8-tetrahydro-1H-th...)
Show SMILES Nc1sc(=S)c2CN(Cc3ccccc3)CCc2c1C#N
Show InChI InChI=1S/C16H15N3S2/c17-8-13-12-6-7-19(9-11-4-2-1-3-5-11)10-14(12)16(20)21-15(13)18/h1-5H,6-7,9-10,18H2
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n/an/a 2.14E+3n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41310
PNG
(2-[2-[(1-ethyl-2-keto-benzo[cd]indol-6-yl)sulfonyl...)
Show SMILES CCOC(=O)Cc1csc(NS(=O)(=O)c2ccc3N(CC)C(=O)c4cccc2c34)n1
Show InChI InChI=1S/C20H19N3O5S2/c1-3-23-15-8-9-16(13-6-5-7-14(18(13)15)19(23)25)30(26,27)22-20-21-12(11-29-20)10-17(24)28-4-2/h5-9,11H,3-4,10H2,1-2H3,(H,21,22)
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n/an/a 2.34E+3n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41370
PNG
(1,5-dimethyl-2-[4-(phenylmethyl)piperazin-1-yl]car...)
Show SMILES Cn1c(cc2c1c1ccccc1n(C)c2=O)C(=O)N1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C25H26N4O2/c1-26-22(16-20-23(26)19-10-6-7-11-21(19)27(2)24(20)30)25(31)29-14-12-28(13-15-29)17-18-8-4-3-5-9-18/h3-11,16H,12-15,17H2,1-2H3
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n/an/a 3.24E+3n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM36838
PNG
(1-ethenylsulfonyl-4-(4-ethenylsulfonylphenoxy)benz...)
Show SMILES C=CS(=O)(=O)c1ccc(Oc2ccc(cc2)S(=O)(=O)C=C)cc1
Show InChI InChI=1S/C16H14O5S2/c1-3-22(17,18)15-9-5-13(6-10-15)21-14-7-11-16(12-8-14)23(19,20)4-2/h3-12H,1-2H2
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n/an/a 3.28E+3n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41323
PNG
(MLS000045450 | N-[2-(3,4-dihydro-1H-isoquinolin-2-...)
Show SMILES Cn1c(cc2c1c1ccccc1[nH]c2=O)C(=O)NCCN1CCc2ccccc2C1
Show InChI InChI=1S/C24H24N4O2/c1-27-21(14-19-22(27)18-8-4-5-9-20(18)26-23(19)29)24(30)25-11-13-28-12-10-16-6-2-3-7-17(16)15-28/h2-9,14H,10-13,15H2,1H3,(H,25,30)(H,26,29)
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n/an/a 3.61E+3n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM35520
PNG
(4-(4-morpholinyl)-6-(1-piperidinyl)-1,3,5-triazine...)
Show SMILES N#Cc1nc(nc(n1)N1CCOCC1)N1CCCCC1
Show InChI InChI=1S/C13H18N6O/c14-10-11-15-12(18-4-2-1-3-5-18)17-13(16-11)19-6-8-20-9-7-19/h1-9H2
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n/an/a 3.62E+3n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41331
PNG
(MLS000092504 | N-[2-(dipropylamino)ethyl]-2-[(2-ke...)
Show SMILES CCCN(CCC)CCNC(=O)C(NS(=O)(=O)c1ccc2NC(=O)CCc2c1)c1ccccc1
Show InChI InChI=1S/C25H34N4O4S/c1-3-15-29(16-4-2)17-14-26-25(31)24(19-8-6-5-7-9-19)28-34(32,33)21-11-12-22-20(18-21)10-13-23(30)27-22/h5-9,11-12,18,24,28H,3-4,10,13-17H2,1-2H3,(H,26,31)(H,27,30)
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n/an/a 3.79E+3n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41357
PNG
(MLS000118092 | N-[2-(diethylamino)ethyl]-1,5-dimet...)
Show SMILES CCN(CC)CCNC(=O)c1cc2c(n1C)c1ccccc1n(C)c2=O
Show InChI InChI=1S/C20H26N4O2/c1-5-24(6-2)12-11-21-19(25)17-13-15-18(22(17)3)14-9-7-8-10-16(14)23(4)20(15)26/h7-10,13H,5-6,11-12H2,1-4H3,(H,21,25)
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n/an/a 4.37E+3n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41318
PNG
(3-keto-4-(4-methylbenzyl)-N-(2-morpholinoethyl)-1,...)
Show SMILES Cc1ccc(CN2C(=O)CSc3ccc(cc23)C(=O)NCCN2CCOCC2)cc1
Show InChI InChI=1S/C23H27N3O3S/c1-17-2-4-18(5-3-17)15-26-20-14-19(6-7-21(20)30-16-22(26)27)23(28)24-8-9-25-10-12-29-13-11-25/h2-7,14H,8-13,15-16H2,1H3,(H,24,28)
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n/an/a 5.23E+3n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50303409
PNG
(4-amino-6-(diphenylamino)-1,3,5-triazine-2-carboni...)
Show SMILES Nc1nc(nc(n1)N(c1ccccc1)c1ccccc1)C#N
Show InChI InChI=1S/C16H12N6/c17-11-14-19-15(18)21-16(20-14)22(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H,(H2,18,19,20,21)
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n/an/a 5.84E+3n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41282
PNG
(6-Amino-2-ethyl-8-phenethyl-2,3,8,8a-tetrahydro-1H...)
Show SMILES CCN1CCC2=C(C#N)C(=N)C(C#N)(C#N)C(CCc3ccccc3)C2C1
Show InChI InChI=1S/C22H23N5/c1-2-27-11-10-17-18(12-23)21(26)22(14-24,15-25)20(19(17)13-27)9-8-16-6-4-3-5-7-16/h3-7,19-20,26H,2,8-11,13H2,1H3
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n/an/a 6.55E+3n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41368
PNG
(1,5-dimethyl-4-oxidanylidene-N-[2-[4-(phenylmethyl...)
Show SMILES Cn1c(cc2c1c1ccccc1n(C)c2=O)C(=O)NCCN1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C27H31N5O2/c1-29-24(18-22-25(29)21-10-6-7-11-23(21)30(2)27(22)34)26(33)28-12-13-31-14-16-32(17-15-31)19-20-8-4-3-5-9-20/h3-11,18H,12-17,19H2,1-2H3,(H,28,33)
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n/an/a 6.89E+3n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41369
PNG
(MLS000118132 | N-[2-[4-(2-fluorophenyl)-1-piperazi...)
Show SMILES Cn1c(cc2c1c1ccccc1n(C)c2=O)C(=O)NCCN1CCN(CC1)c1ccccc1F
Show InChI InChI=1S/C26H28FN5O2/c1-29-23(17-19-24(29)18-7-3-5-9-21(18)30(2)26(19)34)25(33)28-11-12-31-13-15-32(16-14-31)22-10-6-4-8-20(22)27/h3-10,17H,11-16H2,1-2H3,(H,28,33)
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n/an/a 1.12E+4n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41372
PNG
(1,5-dimethyl-N-(3-morpholin-4-ylpropyl)-4-oxidanyl...)
Show SMILES Cn1c(cc2c1c1ccccc1n(C)c2=O)C(=O)NCCCN1CCOCC1
Show InChI InChI=1S/C21H26N4O3/c1-23-18(20(26)22-8-5-9-25-10-12-28-13-11-25)14-16-19(23)15-6-3-4-7-17(15)24(2)21(16)27/h3-4,6-7,14H,5,8-13H2,1-2H3,(H,22,26)
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n/an/a 1.17E+4n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM35503
PNG
(4-ethoxy-6-(1-piperidinyl)-1,3,5-triazine-2-carbon...)
Show SMILES CCOc1nc(nc(n1)N1CCCCC1)C#N
Show InChI InChI=1S/C11H15N5O/c1-2-17-11-14-9(8-12)13-10(15-11)16-6-4-3-5-7-16/h2-7H2,1H3
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n/an/a 1.34E+4n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41335
PNG
(2-[3-(4-fluorophenyl)-3-(2-furanyl)propyl]isoindol...)
Show SMILES Fc1ccc(cc1)C(CCN1C(=O)c2ccccc2C1=O)c1ccco1
Show InChI InChI=1S/C21H16FNO3/c22-15-9-7-14(8-10-15)16(19-6-3-13-26-19)11-12-23-20(24)17-4-1-2-5-18(17)21(23)25/h1-10,13,16H,11-12H2
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n/an/a 1.34E+4n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41306
PNG
(MLS000082972 | SMR000047146 | cid_665907)
Show SMILES CC1CCCc2sc3nc(N4CCN(CCO)CC4)n4ncnc4c3c12
Show InChI InChI=1S/C18H24N6OS/c1-12-3-2-4-13-14(12)15-16-19-11-20-24(16)18(21-17(15)26-13)23-7-5-22(6-8-23)9-10-25/h11-12,25H,2-10H2,1H3
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n/an/a 1.46E+4n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41309
PNG
(3-methyl-7-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sul...)
Show SMILES Cc1nnc(SCCCn2c(nc3n(C)c(=O)[nH]c(=O)c23)N2CCCCC2)s1
Show InChI InChI=1S/C17H23N7O2S2/c1-11-20-21-17(28-11)27-10-6-9-24-12-13(22(2)16(26)19-14(12)25)18-15(24)23-7-4-3-5-8-23/h3-10H2,1-2H3,(H,19,25,26)
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n/an/a 1.52E+4n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41167
PNG
(4,6-bis(4-morpholinyl)-1,3,5-triazine-2-carbonitri...)
Show SMILES N#Cc1nc(nc(n1)N1CCOCC1)N1CCOCC1
Show InChI InChI=1S/C12H16N6O2/c13-9-10-14-11(17-1-5-19-6-2-17)16-12(15-10)18-3-7-20-8-4-18/h1-8H2
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n/an/a 1.69E+4n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41359
PNG
(MLS000118127 | N-[3-[4-(2-fluorophenyl)-1-piperazi...)
Show SMILES Cn1c(cc2c1c1ccccc1n(C)c2=O)C(=O)NCCCN1CCN(CC1)c1ccccc1F
Show InChI InChI=1S/C27H30FN5O2/c1-30-24(18-20-25(30)19-8-3-5-10-22(19)31(2)27(20)35)26(34)29-12-7-13-32-14-16-33(17-15-32)23-11-6-4-9-21(23)28/h3-6,8-11,18H,7,12-17H2,1-2H3,(H,29,34)
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n/an/a 1.97E+4n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM30943
PNG
(MLS000118105 | N-[3-[4-(3-chlorophenyl)-1-piperazi...)
Show SMILES Cn1c(cc2c1c1ccccc1n(C)c2=O)C(=O)NCCCN1CCN(CC1)c1cccc(Cl)c1
Show InChI InChI=1S/C27H30ClN5O2/c1-30-24(18-22-25(30)21-9-3-4-10-23(21)31(2)27(22)35)26(34)29-11-6-12-32-13-15-33(16-14-32)20-8-5-7-19(28)17-20/h3-5,7-10,17-18H,6,11-16H2,1-2H3,(H,29,34)
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n/an/a 2.74E+4n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM38251
PNG
((4Z)-2-(1,3-benzothiazol-2-yl)-4-[1-(2-furanylmeth...)
Show SMILES CC(=NCc1ccco1)c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O
Show InChI InChI=1S/C18H16N4O2S/c1-11(19-10-13-6-5-9-24-13)16-12(2)21-22(17(16)23)18-20-14-7-3-4-8-15(14)25-18/h3-9,21H,10H2,1-2H3
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n/an/a 2.82E+4n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41295
PNG
(1-(benzylamino)-7-ethyl-3-piperidin-1-yl-6,8-dihyd...)
Show SMILES CCN1CCc2c(C1)c(NCc1ccccc1)nc(N1CCCCC1)c2C#N
Show InChI InChI=1S/C23H29N5/c1-2-27-14-11-19-20(15-24)23(28-12-7-4-8-13-28)26-22(21(19)17-27)25-16-18-9-5-3-6-10-18/h3,5-6,9-10H,2,4,7-8,11-14,16-17H2,1H3,(H,25,26)
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n/an/a 3.31E+4n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41281
PNG
(2-(trifluoromethyl)-3H-benzimidazole-5-carboxylic ...)
Show SMILES OC(=O)c1ccc2nc([nH]c2c1)C(F)(F)F
Show InChI InChI=1S/C9H5F3N2O2/c10-9(11,12)8-13-5-2-1-4(7(15)16)3-6(5)14-8/h1-3H,(H,13,14)(H,15,16)
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n/an/a>5.00E+4n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM26598
PNG
(3-[1-(carboxymethyl)-5-(4-fluorophenyl)-1H-pyrrol-...)
Show SMILES OC(=O)CCc1ccc(-c2ccc(F)cc2)n1CC(O)=O
Show InChI InChI=1S/C15H14FNO4/c16-11-3-1-10(2-4-11)13-7-5-12(6-8-14(18)19)17(13)9-15(20)21/h1-5,7H,6,8-9H2,(H,18,19)(H,20,21)
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n/an/a>5.00E+4n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM38871
PNG
((2S,3R,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrah...)
Show SMILES CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc12
Show InChI InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41294
PNG
(2-[(3-allyl-4-keto-5,5-dimethyl-6H-benzo[h]quinazo...)
Show SMILES CC1(C)Cc2ccccc2-c2nc(SCC#N)n(CC=C)c(=O)c12
Show InChI InChI=1S/C19H19N3OS/c1-4-10-22-17(23)15-16(21-18(22)24-11-9-20)14-8-6-5-7-13(14)12-19(15,2)3/h4-8H,1,10-12H2,2-3H3
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n/an/a>5.00E+4n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41311
PNG
((5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-acetyl-3,5...)
Show SMILES CC(=O)c1c(C)[nH]c(C(=O)OCc2nnc(o2)-c2ccccc2)c1C
Show InChI InChI=1S/C18H17N3O4/c1-10-15(12(3)22)11(2)19-16(10)18(23)24-9-14-20-21-17(25-14)13-7-5-4-6-8-13/h4-8,19H,9H2,1-3H3
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n/an/a>5.00E+4n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41313
PNG
(4-(4-chlorophenyl)-6-N-(2-methoxyphenyl)-1,4-dihyd...)
Show SMILES COc1ccccc1NC1=NC(N=C(N)N1)c1ccc(Cl)cc1
Show InChI InChI=1S/C16H16ClN5O/c1-23-13-5-3-2-4-12(13)19-16-21-14(20-15(18)22-16)10-6-8-11(17)9-7-10/h2-9,14H,1H3,(H4,18,19,20,21,22)
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n/an/a>5.00E+4n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41320
PNG
(4-(2,4-diketo-3-phenethyl-1H-quinazoline-7-carbony...)
Show SMILES CCOC(=O)N1CCN(CC1)C(=O)c1ccc2c(c1)[nH]c(=O)n(CCc1ccccc1)c2=O
Show InChI InChI=1S/C24H26N4O5/c1-2-33-24(32)27-14-12-26(13-15-27)21(29)18-8-9-19-20(16-18)25-23(31)28(22(19)30)11-10-17-6-4-3-5-7-17/h3-9,16H,2,10-15H2,1H3,(H,25,31)
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PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41325
PNG
(MLS000047300 | N-[3-(1,4-dioxa-8-azaspiro[4.5]dec-...)
Show SMILES COc1ccc(cc1)S(=O)(=O)NC(CC(=O)N1CCC2(CC1)OCCO2)c1ccco1
Show InChI InChI=1S/C21H26N2O7S/c1-27-16-4-6-17(7-5-16)31(25,26)22-18(19-3-2-12-28-19)15-20(24)23-10-8-21(9-11-23)29-13-14-30-21/h2-7,12,18,22H,8-11,13-15H2,1H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41346
PNG
(2-[(2,4-dichlorophenoxy)methyl]-5-(2,6-dimethyl-4-...)
Show SMILES CC1CN(CC(C)O1)c1oc(COc2ccc(Cl)cc2Cl)nc1C#N
Show InChI InChI=1S/C17H17Cl2N3O3/c1-10-7-22(8-11(2)24-10)17-14(6-20)21-16(25-17)9-23-15-4-3-12(18)5-13(15)19/h3-5,10-11H,7-9H2,1-2H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41347
PNG
(MLS000064889 | N-[3-(2-keto-2-morpholino-ethoxy)ph...)
Show SMILES O=C(COc1cccc(NC(=O)C2CCCCC2)c1)N1CCOCC1
Show InChI InChI=1S/C19H26N2O4/c22-18(21-9-11-24-12-10-21)14-25-17-8-4-7-16(13-17)20-19(23)15-5-2-1-3-6-15/h4,7-8,13,15H,1-3,5-6,9-12,14H2,(H,20,23)
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PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM40090
PNG
(2-methoxyethyl 6-(furan-2-yl)-3-methyl-4-oxidanyli...)
Show SMILES COCCOC(=O)c1[nH]c2CC(CC(=O)c2c1C)c1ccco1
Show InChI InChI=1S/C17H19NO5/c1-10-15-12(18-16(10)17(20)23-7-6-21-2)8-11(9-13(15)19)14-4-3-5-22-14/h3-5,11,18H,6-9H2,1-2H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41376
PNG
(MLS000102202 | N-(phenylmethyl)-2-[(1,3,7-trimethy...)
Show SMILES Cc1nc(SCC(=O)NCc2ccccc2)c2c(n1)n(C)c(=O)n(C)c2=O
Show InChI InChI=1S/C18H19N5O3S/c1-11-20-15-14(17(25)23(3)18(26)22(15)2)16(21-11)27-10-13(24)19-9-12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3,(H,19,24)
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PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM34647
PNG
(1-N-(2,1,3-benzothiadiazol-5-yl)-3-N,3-N-diethylpi...)
Show SMILES CCN(CC)C(=O)C1CCCN(C1)C(=O)Nc1ccc2nsnc2c1
Show InChI InChI=1S/C17H23N5O2S/c1-3-21(4-2)16(23)12-6-5-9-22(11-12)17(24)18-13-7-8-14-15(10-13)20-25-19-14/h7-8,10,12H,3-6,9,11H2,1-2H3,(H,18,24)
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PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41128
PNG
(2-(2-Ethylsulfanyl-benzoimidazol-1-yl)-1-piperidin...)
Show SMILES CCSc1nc2ccccc2n1CC(=O)N1CCCCC1
Show InChI InChI=1S/C16H21N3OS/c1-2-21-16-17-13-8-4-5-9-14(13)19(16)12-15(20)18-10-6-3-7-11-18/h4-5,8-9H,2-3,6-7,10-12H2,1H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41316
PNG
(2-(8-quinolinyloxy)-1-(1,2,5-trimethyl-3-pyrrolyl)...)
Show SMILES Cc1cc(C(=O)COc2cccc3cccnc23)c(C)n1C
Show InChI InChI=1S/C18H18N2O2/c1-12-10-15(13(2)20(12)3)16(21)11-22-17-8-4-6-14-7-5-9-19-18(14)17/h4-10H,11H2,1-3H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41322
PNG
(2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]py...)
Show SMILES Cc1nc2nc(SCC(=O)NCc3ccco3)nn2c(C)c1Cc1ccccc1
Show InChI InChI=1S/C21H21N5O2S/c1-14-18(11-16-7-4-3-5-8-16)15(2)26-20(23-14)24-21(25-26)29-13-19(27)22-12-17-9-6-10-28-17/h3-10H,11-13H2,1-2H3,(H,22,27)
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PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41328
PNG
(3-(1-oxobutyl)-1-benzopyran-2-one | 3-butanoylchro...)
Show SMILES CCCC(=O)c1cc2ccccc2oc1=O
Show InChI InChI=1S/C13H12O3/c1-2-5-11(14)10-8-9-6-3-4-7-12(9)16-13(10)15/h3-4,6-8H,2,5H2,1H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41333
PNG
(2-({[2-(trifluoromethyl)phenyl]sulfonyl}amino)benz...)
Show SMILES OC(=O)c1ccccc1NS(=O)(=O)c1ccccc1C(F)(F)F
Show InChI InChI=1S/C14H10F3NO4S/c15-14(16,17)10-6-2-4-8-12(10)23(21,22)18-11-7-3-1-5-9(11)13(19)20/h1-8,18H,(H,19,20)
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PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41340
PNG
(9-[3-(4-bromanyl-3,5-dimethyl-pyrazol-1-yl)-2-oxid...)
Show SMILES CN1CCc2c(C1=O)n(CC(O)Cn1nc(C)c(Br)c1C)c1ccccc21
Show InChI InChI=1S/C20H23BrN4O2/c1-12-18(21)13(2)25(22-12)11-14(26)10-24-17-7-5-4-6-15(17)16-8-9-23(3)20(27)19(16)24/h4-7,14,26H,8-11H2,1-3H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM40389
PNG
(2-(2-phenylethylcarbamoyl)cyclohexane-1-carboxylic...)
Show SMILES OC(=O)C1CCCCC1C(=O)NCCc1ccccc1
Show InChI InChI=1S/C16H21NO3/c18-15(13-8-4-5-9-14(13)16(19)20)17-11-10-12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11H2,(H,17,18)(H,19,20)
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PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41300
PNG
(4-[1-(4-hydroxyphenyl)ethenyl]phenol | 4-[1-(4-hyd...)
Show SMILES Oc1ccc(cc1)C(=C)c1ccc(O)cc1
Show InChI InChI=1S/C14H12O2/c1-10(11-2-6-13(15)7-3-11)12-4-8-14(16)9-5-12/h2-9,15-16H,1H2
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PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41303
PNG
(1-(2-phenyl-4-benzofuro[3,2-d]pyrimidinyl)-4-piper...)
Show SMILES NC(=O)C1CCN(CC1)c1nc(nc2c3ccccc3oc12)-c1ccccc1
Show InChI InChI=1S/C22H20N4O2/c23-20(27)14-10-12-26(13-11-14)22-19-18(16-8-4-5-9-17(16)28-19)24-21(25-22)15-6-2-1-3-7-15/h1-9,14H,10-13H2,(H2,23,27)
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PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41305
PNG
(3-[[2-(3,4-dihydro-2H-quinolin-1-yl)-1-oxoethyl]am...)
Show SMILES COC(=O)c1[nH]c2cccc(C)c2c1NC(=O)CN1CCCc2ccccc12
Show InChI InChI=1S/C22H23N3O3/c1-14-7-5-10-16-19(14)20(21(23-16)22(27)28-2)24-18(26)13-25-12-6-9-15-8-3-4-11-17(15)25/h3-5,7-8,10-11,23H,6,9,12-13H2,1-2H3,(H,24,26)
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PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41315
PNG
(2-(7,8-dihydro-6H-cyclopenta[2,3]thieno[2,4-d]pyri...)
Show SMILES N#CCSc1ncnc2sc3CCCc3c12
Show InChI InChI=1S/C11H9N3S2/c12-4-5-15-10-9-7-2-1-3-8(7)16-11(9)14-6-13-10/h6H,1-3,5H2
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PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM38404
PNG
(4-(benzenesulfonamido)-5-chloro-2-methoxy-benzoic ...)
Show SMILES COC(=O)c1cc(Cl)c(NS(=O)(=O)c2ccccc2)cc1OC
Show InChI InChI=1S/C15H14ClNO5S/c1-21-14-9-13(12(16)8-11(14)15(18)22-2)17-23(19,20)10-6-4-3-5-7-10/h3-9,17H,1-2H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41326
PNG
(4-[[4-(2H-tetrazol-5-yl)phenoxy]methyl]benzoic aci...)
Show SMILES COC(=O)c1ccc(COc2ccc(cc2)-c2nnn[nH]2)cc1
Show InChI InChI=1S/C16H14N4O3/c1-22-16(21)13-4-2-11(3-5-13)10-23-14-8-6-12(7-9-14)15-17-19-20-18-15/h2-9H,10H2,1H3,(H,17,18,19,20)
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PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41329
PNG
(MLS000096334 | N-[3-(N-butylanilino)propyl]-2-(3-k...)
Show SMILES CCCCN(CCCNC(=O)CN1C(=O)COc2ccccc12)c1ccccc1
Show InChI InChI=1S/C23H29N3O3/c1-2-3-15-25(19-10-5-4-6-11-19)16-9-14-24-22(27)17-26-20-12-7-8-13-21(20)29-18-23(26)28/h4-8,10-13H,2-3,9,14-18H2,1H3,(H,24,27)
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PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41334
PNG
(MLS000065937 | N-[1-(1,3-benzodioxol-5-yl)ethyl]-2...)
Show SMILES CCOc1ccccc1C(=O)NC(C)c1ccc2OCOc2c1
Show InChI InChI=1S/C18H19NO4/c1-3-21-15-7-5-4-6-14(15)18(20)19-12(2)13-8-9-16-17(10-13)23-11-22-16/h4-10,12H,3,11H2,1-2H3,(H,19,20)
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n/an/a>5.00E+4n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41343
PNG
((2-phenethylphenyl)-[4-(2-pyridyl)piperazino]metha...)
Show SMILES O=C(N1CCN(CC1)c1ccccn1)c1ccccc1CCc1ccccc1
Show InChI InChI=1S/C24H25N3O/c28-24(27-18-16-26(17-19-27)23-12-6-7-15-25-23)22-11-5-4-10-21(22)14-13-20-8-2-1-3-9-20/h1-12,15H,13-14,16-19H2
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PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41348
PNG
(4-[[1-(4-chlorophenyl)-4-pyrazolo[3,4-d]pyrimidiny...)
Show SMILES CCOC(=O)N1CCC(CC1)Nc1ncnc2n(ncc12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C19H21ClN6O2/c1-2-28-19(27)25-9-7-14(8-10-25)24-17-16-11-23-26(18(16)22-12-21-17)15-5-3-13(20)4-6-15/h3-6,11-12,14H,2,7-10H2,1H3,(H,21,22,24)
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PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41118
PNG
(MLS000050960 | N-(1,3-benzodioxol-5-yl)-4-methyl-3...)
Show SMILES Cc1ccc(cc1S(=O)(=O)N1CCCCC1)C(=O)Nc1ccc2OCOc2c1
Show InChI InChI=1S/C20H22N2O5S/c1-14-5-6-15(11-19(14)28(24,25)22-9-3-2-4-10-22)20(23)21-16-7-8-17-18(12-16)27-13-26-17/h5-8,11-12H,2-4,9-10,13H2,1H3,(H,21,23)
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n/an/a>5.00E+4n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41378
PNG
(7-(2-chlorophenyl)-6-oxidanidyl-[1,2,3]triazolo[4,...)
Show SMILES [O-][n+]1n(nc2c1ccc1nonc21)-c1ccccc1Cl
Show InChI InChI=1S/C12H6ClN5O2/c13-7-3-1-2-4-9(7)17-14-12-10(18(17)19)6-5-8-11(12)16-20-15-8/h1-6H
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PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41284
PNG
(2-furanyl-[4-[(4-methoxyphenyl)methyl]-1-piperazin...)
Show SMILES COc1ccc(CN2CCN(CC2)C(=O)c2ccco2)cc1
Show InChI InChI=1S/C17H20N2O3/c1-21-15-6-4-14(5-7-15)13-18-8-10-19(11-9-18)17(20)16-3-2-12-22-16/h2-7,12H,8-11,13H2,1H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41288
PNG
(MLS000029260 | N-(2-Hydroxy-4,5-dimethyl-phenyl)-2...)
Show SMILES Cc1cccc(OCC(=O)Nc2cc(C)c(C)cc2O)c1
Show InChI InChI=1S/C17H19NO3/c1-11-5-4-6-14(7-11)21-10-17(20)18-15-8-12(2)13(3)9-16(15)19/h4-9,19H,10H2,1-3H3,(H,18,20)
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PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM35488
PNG
(2-[2-(4-Amino-furazan-3-yl)-benzoimidazol-1-yl]-1-...)
Show SMILES Nc1nonc1-c1nc2ccccc2n1CC(=O)N1CCCCC1
Show InChI InChI=1S/C16H18N6O2/c17-15-14(19-24-20-15)16-18-11-6-2-3-7-12(11)22(16)10-13(23)21-8-4-1-5-9-21/h2-3,6-7H,1,4-5,8-10H2,(H2,17,20)
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PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41291
PNG
(1-(Toluene-4-sulfonyl)-piperidine-3-carboxylic aci...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N1CCCC(C1)C(=O)NC1=NCCS1
Show InChI InChI=1S/C16H21N3O3S2/c1-12-4-6-14(7-5-12)24(21,22)19-9-2-3-13(11-19)15(20)18-16-17-8-10-23-16/h4-7,13H,2-3,8-11H2,1H3,(H,17,18,20)
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PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41304
PNG
(MLS000082557 | SMR000046163 | cid_665040)
Show SMILES CCC1(C)Cc2nc3sc(C(O)=O)c(N)c3cc2CO1
Show InChI InChI=1S/C14H16N2O3S/c1-3-14(2)5-9-7(6-19-14)4-8-10(15)11(13(17)18)20-12(8)16-9/h4H,3,5-6,15H2,1-2H3,(H,17,18)
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PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM35501
PNG
(4-[2,3-bis(2-furyl)quinoxalin-6-yl]sulfonylmorphol...)
Show SMILES O=S(=O)(N1CCOCC1)c1ccc2nc(-c3ccco3)c(nc2c1)-c1ccco1
Show InChI InChI=1S/C20H17N3O5S/c24-29(25,23-7-11-26-12-8-23)14-5-6-15-16(13-14)22-20(18-4-2-10-28-18)19(21-15)17-3-1-9-27-17/h1-6,9-10,13H,7-8,11-12H2
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PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41324
PNG
((4E)-5-bromanyl-2-ethoxy-4-[(1,2,4-triazol-4-ylami...)
Show SMILES CCOc1cc(C=Nn2cnnc2)c(Br)cc1O
Show InChI InChI=1S/C11H11BrN4O2/c1-2-18-11-3-8(9(12)4-10(11)17)5-15-16-6-13-14-7-16/h3-7,17H,2H2,1H3
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n/an/a>5.00E+4n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41336
PNG
(1-[5-(3-hydroxy-3-methyl-but-1-ynyl)thiophene-2-ca...)
Show SMILES CC(C)(O)C#Cc1ccc(s1)C(=O)N1CCCC1C(O)=O
Show InChI InChI=1S/C15H17NO4S/c1-15(2,20)8-7-10-5-6-12(21-10)13(17)16-9-3-4-11(16)14(18)19/h5-6,11,20H,3-4,9H2,1-2H3,(H,18,19)
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PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41337
PNG
(4-(2-phenethylbenzoyl)piperazine-1-carboxylic acid...)
Show SMILES CCOC(=O)N1CCN(CC1)C(=O)c1ccccc1CCc1ccccc1
Show InChI InChI=1S/C22H26N2O3/c1-2-27-22(26)24-16-14-23(15-17-24)21(25)20-11-7-6-10-19(20)13-12-18-8-4-3-5-9-18/h3-11H,2,12-17H2,1H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41350
PNG
(MLS000052635 | SMR000082217 | cid_1519739 | phenyl...)
Show SMILES O=C(c1ccccc1)c1ccc(cc1)N1CCNCC1
Show InChI InChI=1S/C17H18N2O/c20-17(14-4-2-1-3-5-14)15-6-8-16(9-7-15)19-12-10-18-11-13-19/h1-9,18H,10-13H2
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PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41351
PNG
(2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-...)
Show SMILES CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1nccs1
Show InChI InChI=1S/C16H17N5OS2/c1-2-21-13(10-12-6-4-3-5-7-12)19-20-16(21)24-11-14(22)18-15-17-8-9-23-15/h3-9H,2,10-11H2,1H3,(H,17,18,22)
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PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41353
PNG
(MLS000065709 | N-(5-methyl-1,3,4-thiadiazol-2-yl)-...)
Show SMILES CCCc1cc(cs1)C(=O)Nc1nnc(C)s1
Show InChI InChI=1S/C11H13N3OS2/c1-3-4-9-5-8(6-16-9)10(15)12-11-14-13-7(2)17-11/h5-6H,3-4H2,1-2H3,(H,12,14,15)
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PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM34492
PNG
(2-[(1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl...)
Show SMILES Cc1cc(C)c2nc3sc(=Cc4ccc5n(C)c(=O)n(C)c5c4)c(=O)n3c2c1
Show InChI InChI=1S/C21H18N4O2S/c1-11-7-12(2)18-16(8-11)25-19(26)17(28-20(25)22-18)10-13-5-6-14-15(9-13)24(4)21(27)23(14)3/h5-10H,1-4H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41355
PNG
(MLS000120601 | SMR000097448 | cid_4476802)
Show SMILES OC(=O)CC12CSc3[nH]c(=O)sc3C1c1ccccc1OC2=O
Show InChI InChI=1S/C15H11NO5S2/c17-9(18)5-15-6-22-12-11(23-14(20)16-12)10(15)7-3-1-2-4-8(7)21-13(15)19/h1-4,10H,5-6H2,(H,16,20)(H,17,18)
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PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41356
PNG
(MLS000118739 | N-(2,5-dimethoxyphenyl)-2-[[4-(4-fl...)
Show SMILES COc1ccc(OC)c(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(F)cc2)c1
Show InChI InChI=1S/C24H24FN5O3S/c1-29-12-4-5-18(29)13-22-27-28-24(30(22)17-8-6-16(25)7-9-17)34-15-23(31)26-20-14-19(32-2)10-11-21(20)33-3/h4-12,14H,13,15H2,1-3H3,(H,26,31)
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PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41363
PNG
(MLS000114371 | N-(4-fluorophenyl)-2-(3-hydroxyprop...)
Show SMILES CC1=Nc2nc(CCCO)nn2C(C1C(=O)Nc1ccc(F)cc1)c1cccc(C)c1
Show InChI InChI=1S/C23H24FN5O2/c1-14-5-3-6-16(13-14)21-20(22(31)26-18-10-8-17(24)9-11-18)15(2)25-23-27-19(7-4-12-30)28-29(21)23/h3,5-6,8-11,13,20-21,30H,4,7,12H2,1-2H3,(H,26,31)
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PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41188
PNG
(MLS000111800 | SMR000107719 | cid_2909321)
Show SMILES COc1ccc(cc1)-n1c2nncn2c2sc3CC(C)CCc3c2c1=O
Show InChI InChI=1S/C19H18N4O2S/c1-11-3-8-14-15(9-11)26-18-16(14)17(24)23(19-21-20-10-22(18)19)12-4-6-13(25-2)7-5-12/h4-7,10-11H,3,8-9H2,1-2H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41286
PNG
(1-[1-(1-Cyclopentyl-1H-tetrazol-5-yl)-2-methyl-pro...)
Show SMILES CC(C)C(N1CCCc2ccccc12)c1nnnn1C1CCCC1
Show InChI InChI=1S/C19H27N5/c1-14(2)18(19-20-21-22-24(19)16-10-4-5-11-16)23-13-7-9-15-8-3-6-12-17(15)23/h3,6,8,12,14,16,18H,4-5,7,9-11,13H2,1-2H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41289
PNG
(2-(2,5-dimethoxyphenyl)imino-N-(2-furanylmethyl)-8...)
Show SMILES COc1ccc(OC)c(c1)\N=c1/oc2c(OC)cccc2cc1C(=O)NCc1ccco1
Show InChI InChI=1S/C24H22N2O6/c1-28-16-9-10-20(29-2)19(13-16)26-24-18(23(27)25-14-17-7-5-11-31-17)12-15-6-4-8-21(30-3)22(15)32-24/h4-13H,14H2,1-3H3,(H,25,27)/b26-24-
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PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41292
PNG
(1-N-cyclohexyl-2-N-[4-(tetrazol-1-yl)phenyl]pyrrol...)
Show SMILES O=C(Nc1ccc(cc1)-n1cnnn1)C1CCCN1C(=O)NC1CCCCC1
Show InChI InChI=1S/C19H25N7O2/c27-18(21-15-8-10-16(11-9-15)26-13-20-23-24-26)17-7-4-12-25(17)19(28)22-14-5-2-1-3-6-14/h8-11,13-14,17H,1-7,12H2,(H,21,27)(H,22,28)
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PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41293
PNG
(MLS000076235 | N-(2-furanylmethyl)-3-methoxy-N-[(2...)
Show SMILES COc1ccccc1CN(Cc1ccco1)S(=O)(=O)c1ccc(c(OC)c1)-n1cnnn1
Show InChI InChI=1S/C21H21N5O5S/c1-29-20-8-4-3-6-16(20)13-25(14-17-7-5-11-31-17)32(27,28)18-9-10-19(21(12-18)30-2)26-15-22-23-24-26/h3-12,15H,13-14H2,1-2H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41298
PNG
(3-[[2-(4-benzylpiperazino)acetyl]amino]-5,6-dimeth...)
Show SMILES COC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)CN1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C25H30N4O5/c1-32-20-13-18-19(14-21(20)33-2)26-24(25(31)34-3)23(18)27-22(30)16-29-11-9-28(10-12-29)15-17-7-5-4-6-8-17/h4-8,13-14,26H,9-12,15-16H2,1-3H3,(H,27,30)
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PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41302
PNG
(6-(4-chlorophenyl)-3-phenyl-[1,2,4]triazolo[3,4-b]...)
Show SMILES Clc1ccc(cc1)-c1nn2c(nnc2s1)-c1ccccc1
Show InChI InChI=1S/C15H9ClN4S/c16-12-8-6-11(7-9-12)14-19-20-13(17-18-15(20)21-14)10-4-2-1-3-5-10/h1-9H
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PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41341
PNG
((E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(furan-2-y...)
Show SMILES N#C\C(Sc1nc2ccccc2s1)=C/c1ccco1
Show InChI InChI=1S/C14H8N2OS2/c15-9-11(8-10-4-3-7-17-10)18-14-16-12-5-1-2-6-13(12)19-14/h1-8H/b11-8+
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PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41344
PNG
(MLS000099803 | N-(2-bromobenzyl)-2-furamide | N-[(...)
Show SMILES Brc1ccccc1CNC(=O)c1ccco1
Show InChI InChI=1S/C12H10BrNO2/c13-10-5-2-1-4-9(10)8-14-12(15)11-6-3-7-16-11/h1-7H,8H2,(H,14,15)
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PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41367
PNG
(3-(3,4-dimethylphenyl)-1-(3-methoxypropyl)-1-(1-py...)
Show SMILES COCCCN(C(C)c1ccccn1)C(=O)Nc1ccc(C)c(C)c1
Show InChI InChI=1S/C20H27N3O2/c1-15-9-10-18(14-16(15)2)22-20(24)23(12-7-13-25-4)17(3)19-8-5-6-11-21-19/h5-6,8-11,14,17H,7,12-13H2,1-4H3,(H,22,24)
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PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41377
PNG
(2-(cyclohexen-1-yl)ethyl-(7H-purin-6-yl)amine | ML...)
Show SMILES C(CC1=CCCCC1)Nc1ncnc2nc[nH]c12
Show InChI InChI=1S/C13H17N5/c1-2-4-10(5-3-1)6-7-14-12-11-13(16-8-15-11)18-9-17-12/h4,8-9H,1-3,5-7H2,(H2,14,15,16,17,18)
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PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41280
PNG
(6-(pyridin-2-ylsulfanylmethyl)-1H-pyrimidine-2,4-d...)
Show SMILES O=c1cc(CSc2ccccn2)[nH]c(=O)[nH]1
Show InChI InChI=1S/C10H9N3O2S/c14-8-5-7(12-10(15)13-8)6-16-9-3-1-2-4-11-9/h1-5H,6H2,(H2,12,13,14,15)
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PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41285
PNG
(1-[3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-...)
Show SMILES COc1cccc(c1)-c1noc(n1)C1CCCN(C1)C(=O)Cc1ccccc1
Show InChI InChI=1S/C22H23N3O3/c1-27-19-11-5-9-17(14-19)21-23-22(28-24-21)18-10-6-12-25(15-18)20(26)13-16-7-3-2-4-8-16/h2-5,7-9,11,14,18H,6,10,12-13,15H2,1H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41299
PNG
(3-(2-furanyl)-1-(4-morpholinyl)-3-phenyl-1-propano...)
Show SMILES O=C(CC(c1ccco1)c1ccccc1)N1CCOCC1
Show InChI InChI=1S/C17H19NO3/c19-17(18-8-11-20-12-9-18)13-15(16-7-4-10-21-16)14-5-2-1-3-6-14/h1-7,10,15H,8-9,11-13H2
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PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM37322
PNG
(4-(1-benzotriazolyl)-5-(2-methoxyphenoxy)benzene-1...)
Show SMILES COc1ccccc1Oc1cc(C#N)c(cc1-n1nnc2ccccc12)C#N
Show InChI InChI=1S/C21H13N5O2/c1-27-19-8-4-5-9-20(19)28-21-11-15(13-23)14(12-22)10-18(21)26-17-7-3-2-6-16(17)24-25-26/h2-11H,1H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41307
PNG
(6-[(4-chlorophenyl)sulfanylmethyl]-2-morpholin-4-y...)
Show SMILES Clc1ccc(SCc2cc(=O)[nH]c(n2)N2CCOCC2)cc1
Show InChI InChI=1S/C15H16ClN3O2S/c16-11-1-3-13(4-2-11)22-10-12-9-14(20)18-15(17-12)19-5-7-21-8-6-19/h1-4,9H,5-8,10H2,(H,17,18,20)
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PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41308
PNG
(5-acetyl-6-hydroxy-1-methyl-3-phenyl-2-sulfanylide...)
Show SMILES CC(=O)c1c(O)n(-c2ccccc2)c(=S)n(C)c1=O
Show InChI InChI=1S/C13H12N2O3S/c1-8(16)10-11(17)14(2)13(19)15(12(10)18)9-6-4-3-5-7-9/h3-7,18H,1-2H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM31022
PNG
(3-[(3,5-dimethoxybenzoyl)amino]coumarilic acid eth...)
Show SMILES CCOC(=O)c1oc2ccccc2c1NC(=O)c1cc(OC)cc(OC)c1
Show InChI InChI=1S/C20H19NO6/c1-4-26-20(23)18-17(15-7-5-6-8-16(15)27-18)21-19(22)12-9-13(24-2)11-14(10-12)25-3/h5-11H,4H2,1-3H3,(H,21,22)
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PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41327
PNG
(4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3,5...)
Show SMILES CCOC(=O)c1[nH]c(C)c(C(=O)N2CCC3(CC2)OCCO3)c1C
Show InChI InChI=1S/C17H24N2O5/c1-4-22-16(21)14-11(2)13(12(3)18-14)15(20)19-7-5-17(6-8-19)23-9-10-24-17/h18H,4-10H2,1-3H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41366
PNG
(2-[3-(4-chlorobenzyl)-2-keto-imidazolidin-1-yl]-N-...)
Show SMILES CC(NC(=O)CN1CCN(Cc2ccc(Cl)cc2)C1=O)c1ccc2OCCOc2c1
Show InChI InChI=1S/C22H24ClN3O4/c1-15(17-4-7-19-20(12-17)30-11-10-29-19)24-21(27)14-26-9-8-25(22(26)28)13-16-2-5-18(23)6-3-16/h2-7,12,15H,8-11,13-14H2,1H3,(H,24,27)
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PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41373
PNG
(MLS000116659 | N-[4-(dimethylsulfamoyl)phenyl]-2,3...)
Show SMILES CN(C)S(=O)(=O)c1ccc(NC(=O)C2COc3ccccc3O2)cc1
Show InChI InChI=1S/C17H18N2O5S/c1-19(2)25(21,22)13-9-7-12(8-10-13)18-17(20)16-11-23-14-5-3-4-6-15(14)24-16/h3-10,16H,11H2,1-2H3,(H,18,20)
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PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM40654
PNG
(6-[(dimethylsulfamoylamino)methyl]-3-methyl-imidaz...)
Show SMILES CN(C)S(=O)(=O)NCc1cn2c(C)csc2n1
Show InChI InChI=1S/C9H14N4O2S2/c1-7-6-16-9-11-8(5-13(7)9)4-10-17(14,15)12(2)3/h5-6,10H,4H2,1-3H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41379
PNG
(2-amino-4-(2-furanyl)-4H-[1]benzothiolo[3,2-b]pyra...)
Show SMILES N=C1Oc2c(sc3ccccc23)C(C1C#N)c1ccco1
Show InChI InChI=1S/C16H10N2O2S/c17-8-10-13(11-5-3-7-19-11)15-14(20-16(10)18)9-4-1-2-6-12(9)21-15/h1-7,10,13,18H
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PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41279
PNG
(MLS000071894 | N-Furan-2-ylmethyl-2-(4-methyl-7,8,...)
Show SMILES Cc1nc2sc3CCCCc3c2c2nnc(SCC(=O)NCc3ccco3)n12
Show InChI InChI=1S/C19H19N5O2S2/c1-11-21-18-16(13-6-2-3-7-14(13)28-18)17-22-23-19(24(11)17)27-10-15(25)20-9-12-5-4-8-26-12/h4-5,8H,2-3,6-7,9-10H2,1H3,(H,20,25)
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PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41283
PNG
(4-[(1-Benzyl-1H-tetrazol-5-yl)-thiophen-2-yl-methy...)
Show SMILES C(c1ccccc1)n1nnnc1C(N1CCOCC1)c1cccs1
Show InChI InChI=1S/C17H19N5OS/c1-2-5-14(6-3-1)13-22-17(18-19-20-22)16(15-7-4-12-24-15)21-8-10-23-11-9-21/h1-7,12,16H,8-11,13H2
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PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM40947
PNG
(2-(3-Cyano-6-ethyl-quinolin-2-ylsulfanyl)-N,N-diet...)
Show SMILES CCN(CC)C(=O)CSc1nc2ccc(CC)cc2cc1C#N
Show InChI InChI=1S/C18H21N3OS/c1-4-13-7-8-16-14(9-13)10-15(11-19)18(20-16)23-12-17(22)21(5-2)6-3/h7-10H,4-6,12H2,1-3H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41297
PNG
(5-bromo-1-[2-(4-fluorophenyl)ethyl]-6-keto-nicotin...)
Show SMILES COC(=O)c1cc(Br)c(=O)n(CCc2ccc(F)cc2)c1
Show InChI InChI=1S/C15H13BrFNO3/c1-21-15(20)11-8-13(16)14(19)18(9-11)7-6-10-2-4-12(17)5-3-10/h2-5,8-9H,6-7H2,1H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41301
PNG
(6-fluoranyl-3-[1,1,2,3,3,3-hexakis(fluoranyl)propy...)
Show SMILES Cc1nc2ccc(F)cc2c(O)c1SC(F)(F)C(F)C(F)(F)F
Show InChI InChI=1S/C13H8F7NOS/c1-5-10(23-13(19,20)11(15)12(16,17)18)9(22)7-4-6(14)2-3-8(7)21-5/h2-4,11H,1H3,(H,21,22)
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PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41312
PNG
(2-(3-butoxyquinoxalin-2-yl)-2-(phenylsulfonyl)etha...)
Show SMILES CCCCOc1nc2ccccc2nc1C(C#N)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C20H19N3O3S/c1-2-3-13-26-20-19(22-16-11-7-8-12-17(16)23-20)18(14-21)27(24,25)15-9-5-4-6-10-15/h4-12,18H,2-3,13H2,1H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41314
PNG
((2-fluorophenyl)methyl 2,3-dihydro-1,4-benzodioxin...)
Show SMILES Fc1ccccc1COC(=O)c1ccc2OCCOc2c1
Show InChI InChI=1S/C16H13FO4/c17-13-4-2-1-3-12(13)10-21-16(18)11-5-6-14-15(9-11)20-8-7-19-14/h1-6,9H,7-8,10H2
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PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41317
PNG
(2-[(4-acetamidophenyl)sulfonylamino]-N-(3-chlorany...)
Show SMILES COc1ccc(NC(=O)C(C)NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1Cl
Show InChI InChI=1S/C18H20ClN3O5S/c1-11(18(24)21-14-6-9-17(27-3)16(19)10-14)22-28(25,26)15-7-4-13(5-8-15)20-12(2)23/h4-11,22H,1-3H3,(H,20,23)(H,21,24)
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PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41338
PNG
(4-(phenylmethyl)-3-(3-pyridinyl)-1H-1,2,4-triazole...)
Show SMILES S=c1[nH]nc(-c2cccnc2)n1Cc1ccccc1
Show InChI InChI=1S/C14H12N4S/c19-14-17-16-13(12-7-4-8-15-9-12)18(14)10-11-5-2-1-3-6-11/h1-9H,10H2,(H,17,19)
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PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41287
PNG
(1-(3-Amino-propyl)-5-methyl-1H-indole-2,3-dicarbox...)
Show SMILES COC(=O)c1c(C(=O)OC)c2cc(C)ccc2n1CCCN
Show InChI InChI=1S/C16H20N2O4/c1-10-5-6-12-11(9-10)13(15(19)21-2)14(16(20)22-3)18(12)8-4-7-17/h5-6,9H,4,7-8,17H2,1-3H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41290
PNG
(2-(3-Methoxy-4-tetrazol-1-yl-benzenesulfonyl)-2-az...)
Show SMILES COc1cc(ccc1-n1cnnn1)S(=O)(=O)N1CCCC2(CCCCC2)C1
Show InChI InChI=1S/C18H25N5O3S/c1-26-17-12-15(6-7-16(17)23-14-19-20-21-23)27(24,25)22-11-5-10-18(13-22)8-3-2-4-9-18/h6-7,12,14H,2-5,8-11,13H2,1H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41296
PNG
(3-[5-(2-keto-1,3-benzoxazol-3-yl)pentyl]-1,3-benzo...)
Show SMILES O=c1oc2ccccc2n1CCCCCn1c2ccccc2oc1=O
Show InChI InChI=1S/C19H18N2O4/c22-18-20(14-8-2-4-10-16(14)24-18)12-6-1-7-13-21-15-9-3-5-11-17(15)25-19(21)23/h2-5,8-11H,1,6-7,12-13H2
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PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41319
PNG
(4-acetyl-3-ethyl-N-homoveratryl-5-methyl-1H-pyrrol...)
Show SMILES CCc1c([nH]c(C)c1C(C)=O)C(=O)NCCc1ccc(OC)c(OC)c1
Show InChI InChI=1S/C20H26N2O4/c1-6-15-18(13(3)23)12(2)22-19(15)20(24)21-10-9-14-7-8-16(25-4)17(11-14)26-5/h7-8,11,22H,6,9-10H2,1-5H3,(H,21,24)
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PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41321
PNG
(3-(2,4-dimethoxyphenyl)-1H-quinazoline-2,4-dione |...)
Show SMILES COc1ccc(c(OC)c1)-n1c(=O)[nH]c2ccccc2c1=O
Show InChI InChI=1S/C16H14N2O4/c1-21-10-7-8-13(14(9-10)22-2)18-15(19)11-5-3-4-6-12(11)17-16(18)20/h3-9H,1-2H3,(H,17,20)
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PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41330
PNG
(7-chloranyl-4-methyl-1H-quinolin-2-one | 7-chloro-...)
Show SMILES Cc1cc(=O)[nH]c2cc(Cl)ccc12
Show InChI InChI=1S/C10H8ClNO/c1-6-4-10(13)12-9-5-7(11)2-3-8(6)9/h2-5H,1H3,(H,12,13)
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PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41332
PNG
(1-[4-(5-chloranyl-2-methoxy-phenyl)sulfonylpiperaz...)
Show SMILES CCCC(=O)N1CCN(CC1)S(=O)(=O)c1cc(Cl)ccc1OC
Show InChI InChI=1S/C15H21ClN2O4S/c1-3-4-15(19)17-7-9-18(10-8-17)23(20,21)14-11-12(16)5-6-13(14)22-2/h5-6,11H,3-4,7-10H2,1-2H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41339
PNG
(2-[4-(1,3-benzodioxol-5-ylsulfamoyl)phenoxy]acetic...)
Show SMILES CCOC(=O)COc1ccc(cc1)S(=O)(=O)Nc1ccc2OCOc2c1
Show InChI InChI=1S/C17H17NO7S/c1-2-22-17(19)10-23-13-4-6-14(7-5-13)26(20,21)18-12-3-8-15-16(9-12)25-11-24-15/h3-9,18H,2,10-11H2,1H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41342
PNG
(2-(2-methyl-4-thiazolo[5,4-b]indolyl)acetic acid m...)
Show SMILES COC(=O)Cn1c2ccccc2c2nc(C)sc12
Show InChI InChI=1S/C13H12N2O2S/c1-8-14-12-9-5-3-4-6-10(9)15(13(12)18-8)7-11(16)17-2/h3-6H,7H2,1-2H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41345
PNG
(MLS000062036 | N-[4-(cyanomethyl)phenyl]-4-methoxy...)
Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1ccc(CC#N)cc1
Show InChI InChI=1S/C15H14N2O3S/c1-20-14-6-8-15(9-7-14)21(18,19)17-13-4-2-12(3-5-13)10-11-16/h2-9,17H,10H2,1H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41349
PNG
(2,2-dimethylpropanoic acid [5-(3-carbamoyl-1,2,4-t...)
Show SMILES CC(C)(C)C(=O)OCC1OC(C(O)C1O)n1cnc(n1)C(N)=O
Show InChI InChI=1S/C13H20N4O6/c1-13(2,3)12(21)22-4-6-7(18)8(19)11(23-6)17-5-15-10(16-17)9(14)20/h5-8,11,18-19H,4H2,1-3H3,(H2,14,20)
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PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41352
PNG
(5-[(3-carbomethoxy-5-methyl-2-thienyl)amino]-5-ket...)
Show SMILES COC(=O)c1cc(C)sc1NC(=O)CCCC(O)=O
Show InChI InChI=1S/C12H15NO5S/c1-7-6-8(12(17)18-2)11(19-7)13-9(14)4-3-5-10(15)16/h6H,3-5H2,1-2H3,(H,13,14)(H,15,16)
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n/an/a>5.00E+4n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41354
PNG
(MLS000100120 | N-(2-furanylmethyl)-3-(5-phenyl-1,3...)
Show SMILES O=C(NCc1ccco1)c1cccc(c1)-c1nnc(o1)-c1ccccc1
Show InChI InChI=1S/C20H15N3O3/c24-18(21-13-17-10-5-11-25-17)15-8-4-9-16(12-15)20-23-22-19(26-20)14-6-2-1-3-7-14/h1-12H,13H2,(H,21,24)
PDB
MMDB

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n/an/a>5.00E+4n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41358
PNG
(MLS000117528 | SMR000094476 | [5-(brosylmethyl)-2-...)
Show SMILES Brc1ccc(cc1)S(=O)(=O)Cc1ccc(o1)C(=O)N1CCOCC1
Show InChI InChI=1S/C16H16BrNO5S/c17-12-1-4-14(5-2-12)24(20,21)11-13-3-6-15(23-13)16(19)18-7-9-22-10-8-18/h1-6H,7-11H2
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MMDB

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n/an/a>5.00E+4n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM41362
PNG
(3-(4-chlorophenyl)-N-(3-ethoxypropyl)-1-methyl-5-t...)
Show SMILES CCOCCCNC(=O)c1cc2c(nn(C)c2s1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C18H20ClN3O2S/c1-3-24-10-4-9-20-17(23)15-11-14-16(21-22(2)18(14)25-15)12-5-7-13(19)8-6-12/h5-8,11H,3-4,9-10H2,1-2H3,(H,20,23)
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n/an/a>5.00E+4n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V69H02
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%