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Compile Data Set for Download or QSAR

Found 129 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 3975   
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 [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@@H]-1-[#8]-[#6@H]-1-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7]
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 |c:5|
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 |w:2.2|
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))		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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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))		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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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))		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))		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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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))		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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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))		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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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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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))		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))		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))		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))		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))		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))		BDBM41291
PNG
(1-(Toluene-4-sulfonyl)-piperidine-3-carboxylic aci...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N1CCCC(C1)C(=O)NC1=NCCS1 |t:21|
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))		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))		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
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