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PubChem AID 2196

Compile data set for download or QSAR
Found 125 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
Procathepsin L


(Homo sapiens (Human))		BDBM55097
PNG
((4H-[1,2,4]Triazol-3-ylsulfanyl)-acetic acid | 2-(...)
Show SMILES OC(=O)CSc1nnc[nH]1
Show InChI InChI=1S/C4H5N3O2S/c8-3(9)1-10-4-5-2-6-7-4/h2H,1H2,(H,8,9)(H,5,6,7)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM41221
PNG
(2-amino-4-butan-2-ylphenol | 2-amino-4-sec-butyl-p...)
Show SMILES CCC(C)c1ccc(O)c(N)c1
Show InChI InChI=1S/C10H15NO/c1-3-7(2)8-4-5-10(12)9(11)6-8/h4-7,12H,3,11H2,1-2H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55101
PNG
(2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(1,2...)
Show SMILES O=C(CSc1nnc(o1)-c1ccccc1)Nn1cnnc1
Show InChI InChI=1S/C12H10N6O2S/c19-10(17-18-7-13-14-8-18)6-21-12-16-15-11(20-12)9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H,17,19)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55119
PNG
((4Z)-2-(4-methoxyphenyl)-4-[(1,2,4-triazol-4-ylami...)
Show SMILES COc1ccc(cc1)-n1c(O)c(C=Nn2cnnc2)c2ccccc2c1=O |w:13.14|
Show InChI InChI=1S/C19H15N5O3/c1-27-14-8-6-13(7-9-14)24-18(25)16-5-3-2-4-15(16)17(19(24)26)10-22-23-11-20-21-12-23/h2-12,26H,1H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM29643
PNG
((6aS)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g...)
Show SMILES CN1CCc2cccc-3c2[C@@H]1Cc1ccc(O)c(O)c-31
Show InChI InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/m0/s1
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM49365
PNG
(4-(2-Phenyl-thiazol-4-yl)-benzene-1,2-diol | 4-(2-...)
Show SMILES Oc1ccc(cc1O)-c1csc(n1)-c1ccccc1
Show InChI InChI=1S/C15H11NO2S/c17-13-7-6-11(8-14(13)18)12-9-19-15(16-12)10-4-2-1-3-5-10/h1-9,17-18H
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55126
PNG
(3,3-dimethyl-7,8-bis(oxidanyl)-2,4-dihydrodibenzof...)
Show SMILES CC1(C)Cc2oc3cc(O)c(O)cc3c2C(=O)C1
Show InChI InChI=1S/C14H14O4/c1-14(2)5-10(17)13-7-3-8(15)9(16)4-11(7)18-12(13)6-14/h3-4,15-16H,5-6H2,1-2H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55128
PNG
(1-(5-chloranyl-2-methoxy-phenyl)-3-(1,2,4-triazol-...)
Show SMILES COc1ccc(Cl)cc1NC(=O)Nn1cnnc1
Show InChI InChI=1S/C10H10ClN5O2/c1-18-9-3-2-7(11)4-8(9)14-10(17)15-16-5-12-13-6-16/h2-6H,1H3,(H2,14,15,17)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55134
PNG
(4-(2-Pyridin-3-yl-thiazol-4-yl)-benzene-1,2-diol |...)
Show SMILES Oc1ccc(cc1O)-c1csc(n1)-c1cccnc1
Show InChI InChI=1S/C14H10N2O2S/c17-12-4-3-9(6-13(12)18)11-8-19-14(16-11)10-2-1-5-15-7-10/h1-8,17-18H
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55151
PNG
(1-(3,4-Dihydroxy-phenyl)-2-(4-hydroxy-6-methyl-pyr...)
Show SMILES Cc1cc(=O)[nH]c(SCC(=O)c2ccc(O)c(O)c2)n1
Show InChI InChI=1S/C13H12N2O4S/c1-7-4-12(19)15-13(14-7)20-6-11(18)8-2-3-9(16)10(17)5-8/h2-5,16-17H,6H2,1H3,(H,14,15,19)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55164
PNG
(1-(2,4-dichlorophenyl)-3-(1,2,4-triazol-4-yl)urea ...)
Show SMILES Clc1ccc(NC(=O)Nn2cnnc2)c(Cl)c1
Show InChI InChI=1S/C9H7Cl2N5O/c10-6-1-2-8(7(11)3-6)14-9(17)15-16-4-12-13-5-16/h1-5H,(H2,14,15,17)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55165
PNG
(1-(3-chloranyl-2-methyl-phenyl)-3-(1,2,4-triazol-4...)
Show SMILES Cc1c(Cl)cccc1NC(=O)Nn1cnnc1
Show InChI InChI=1S/C10H10ClN5O/c1-7-8(11)3-2-4-9(7)14-10(17)15-16-5-12-13-6-16/h2-6H,1H3,(H2,14,15,17)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55174
PNG
(1-(3-chloranyl-4-fluoranyl-phenyl)-3-(1,2,4-triazo...)
Show SMILES Fc1ccc(NC(=O)Nn2cnnc2)cc1Cl
Show InChI InChI=1S/C9H7ClFN5O/c10-7-3-6(1-2-8(7)11)14-9(17)15-16-4-12-13-5-16/h1-5H,(H2,14,15,17)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM50001955
PNG
((-)6-Methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]qu...)
Show SMILES CN1CCc2cccc-3c2[C@H]1Cc1ccc(O)c(O)c-31 |r|
Show InChI InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/m1/s1
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55182
PNG
(5-[[5-(4-fluoranyl-2-oxidanyl-phenyl)furan-2-yl]me...)
Show SMILES [#8]-c1cc(F)ccc1-c1ccc(\[#6]=[#6]-2/[#6](=O)-[#7]-[#6](=O)-[#7]-[#6]-2=O)o1
Show InChI InChI=1S/C15H9FN2O5/c16-7-1-3-9(11(19)5-7)12-4-2-8(23-12)6-10-13(20)17-15(22)18-14(10)21/h1-6,19H,(H2,17,18,20,21,22)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55103
PNG
(2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl...)
Show SMILES O=C(CSc1nn(-c2ccccc2)c(=S)s1)Nn1cnnc1
Show InChI InChI=1S/C12H10N6OS3/c19-10(15-17-7-13-14-8-17)6-21-11-16-18(12(20)22-11)9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H,15,19)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55111
PNG
(2-phenyl-N-(1,2,4-triazol-4-yl)benzamide | MLS0000...)
Show SMILES O=C(Nn1cnnc1)c1ccccc1-c1ccccc1
Show InChI InChI=1S/C15H12N4O/c20-15(18-19-10-16-17-11-19)14-9-5-4-8-13(14)12-6-2-1-3-7-12/h1-11H,(H,18,20)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55117
PNG
(2-[benzenesulfonyl(1,2,4-triazol-4-yl)amino]acetic...)
Show SMILES COC(=O)CN(n1cnnc1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C11H12N4O4S/c1-19-11(16)7-15(14-8-12-13-9-14)20(17,18)10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM34788
PNG
(MLS000722181 | N-[2-(4-methylanilino)-1,3-benzodio...)
Show SMILES CCOC(=O)NC1(Nc2ccc(C)cc2)Oc2ccccc2O1
Show InChI InChI=1S/C17H18N2O4/c1-3-21-16(20)19-17(18-13-10-8-12(2)9-11-13)22-14-6-4-5-7-15(14)23-17/h4-11,18H,3H2,1-2H3,(H,19,20)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55136
PNG
(1-(2,3-dimethylphenyl)-3-(1,2,4-triazol-4-yl)thiou...)
Show SMILES Cc1cccc(NC(=S)Nn2cnnc2)c1C
Show InChI InChI=1S/C11H13N5S/c1-8-4-3-5-10(9(8)2)14-11(17)15-16-6-12-13-7-16/h3-7H,1-2H3,(H2,14,15,17)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM47616
PNG
(2-amino-3-[(4-hydroxyphenyl)diazenyl]-7-methylpyra...)
Show SMILES Cc1cc(=O)[nH]c2c(N=Nc3ccc(O)cc3)c(N)nn12 |w:8.7|
Show InChI InChI=1S/C13H12N6O2/c1-7-6-10(21)15-13-11(12(14)18-19(7)13)17-16-8-2-4-9(20)5-3-8/h2-6,20H,1H3,(H2,14,18)(H,15,21)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55141
PNG
(3,4,5-triethoxy-N-(1,2,4-triazol-4-ylcarbamothioyl...)
Show SMILES CCOc1cc(cc(OCC)c1OCC)C(=O)NC(=S)Nn1cnnc1
Show InChI InChI=1S/C16H21N5O4S/c1-4-23-12-7-11(8-13(24-5-2)14(12)25-6-3)15(22)19-16(26)20-21-9-17-18-10-21/h7-10H,4-6H2,1-3H3,(H2,19,20,22,26)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55142
PNG
(3-nitro-4-(1H-1,2,4-triazol-5-ylthio)benzoic acid ...)
Show SMILES CCOC(=O)NC(=O)COC(=O)c1ccc(Sc2nnc[nH]2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C14H13N5O7S/c1-2-25-14(22)17-11(20)6-26-12(21)8-3-4-10(9(5-8)19(23)24)27-13-15-7-16-18-13/h3-5,7H,2,6H2,1H3,(H,15,16,18)(H,17,20,22)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55149
PNG
(3-nitro-5-(1,2,4-triazol-4-ylcarbamoyl)benzoic aci...)
Show SMILES COC(=O)c1cc(cc(c1)[N+]([O-])=O)C(=O)Nn1cnnc1
Show InChI InChI=1S/C11H9N5O5/c1-21-11(18)8-2-7(3-9(4-8)16(19)20)10(17)14-15-5-12-13-6-15/h2-6H,1H3,(H,14,17)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55158
PNG
((4Z)-2-hydroxy-4-[(1,2,4-triazol-1-ylamino)methyle...)
Show SMILES Oc1ccc(C=Nn2cncn2)cc1O |w:6.6|
Show InChI InChI=1S/C9H8N4O2/c14-8-2-1-7(3-9(8)15)4-11-13-6-10-5-12-13/h1-6,14-15H
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55168
PNG
(1-(2-methoxy-4-nitro-phenyl)-3-(1,2,4-triazol-4-yl...)
Show SMILES COc1cc(ccc1NC(=S)Nn1cnnc1)[N+]([O-])=O
Show InChI InChI=1S/C10H10N6O3S/c1-19-9-4-7(16(17)18)2-3-8(9)13-10(20)14-15-5-11-12-6-15/h2-6H,1H3,(H2,13,14,20)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM34221
PNG
(5,7-dimethyl-2H-[1,2,4]triazolo[4,3-a]pyrimidine-3...)
Show SMILES Cc1cc(C)n2c(n[nH]c2=S)n1
Show InChI InChI=1S/C7H8N4S/c1-4-3-5(2)11-6(8-4)9-10-7(11)12/h3H,1-2H3,(H,10,12)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM32676
PNG
((3-amino-1,2,4-triazol-4-yl)-(3,5-dimethylphenyl)m...)
Show SMILES Cc1cc(C)cc(c1)C(=O)n1cnnc1N
Show InChI InChI=1S/C11H12N4O/c1-7-3-8(2)5-9(4-7)10(16)15-6-13-14-11(15)12/h3-6H,1-2H3,(H2,12,14)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55121
PNG
(3-HYDROXYTYRAMINE HYDROCHLORIDE | 4-(2-aminoethyl)...)
Show SMILES NCCc1ccc(O)c(O)c1
Show InChI InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55129
PNG
(2-[2-[[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]ca...)
Show SMILES CCOC(=O)Cc1csc(NC(=O)NC2(Oc3ccccc3O2)C(F)(F)F)n1
Show InChI InChI=1S/C16H14F3N3O5S/c1-2-25-12(23)7-9-8-28-14(20-9)21-13(24)22-16(15(17,18)19)26-10-5-3-4-6-11(10)27-16/h3-6,8H,2,7H2,1H3,(H2,20,21,22,24)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55133
PNG
(MLS000391635 | N-(2-bromanyl-4-nitro-phenyl)-2-(1H...)
Show SMILES [O-][N+](=O)c1ccc(NC(=O)CSc2nnc[nH]2)c(Br)c1
Show InChI InChI=1S/C10H8BrN5O3S/c11-7-3-6(16(18)19)1-2-8(7)14-9(17)4-20-10-12-5-13-15-10/h1-3,5H,4H2,(H,14,17)(H,12,13,15)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM53091
PNG
((2E)-5-nitro-6-oxidanyl-2-[(2Z)-2-(3-oxidanyl-4-ox...)
Show SMILES Oc1[nH+]c(\C=C\[c-]2ccc(=O)c(O)c2)[nH]c(=O)c1[N+]([O-])=O
Show InChI InChI=1S/C12H8N3O6/c16-7-3-1-6(5-8(7)17)2-4-9-13-11(18)10(15(20)21)12(19)14-9/h1-5,17H,(H2,13,14,18,19)/q-1/p+1/b4-2+
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55155
PNG
(MLS001172021 | N-[2-[2-(3,4-dihydroxyphenyl)ethyla...)
Show SMILES Oc1ccc(CCNC(=O)CNC(=O)c2ccccc2)cc1O
Show InChI InChI=1S/C17H18N2O4/c20-14-7-6-12(10-15(14)21)8-9-18-16(22)11-19-17(23)13-4-2-1-3-5-13/h1-7,10,20-21H,8-9,11H2,(H,18,22)(H,19,23)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55159
PNG
(MLS001170871 | SMR000588172 | cid_16242656 | ethan...)
Show SMILES OC(Cn1cnnc1)c1ccccc1
Show InChI InChI=1S/C10H11N3O/c14-10(6-13-7-11-12-8-13)9-4-2-1-3-5-9/h1-5,7-8,10,14H,6H2
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55160
PNG
(4-(3,4-dihydroxyphenyl)-6-[(4-fluorophenyl)sulfony...)
Show SMILES CCOC(=O)C1C(NC(=O)N=C1CS(=O)(=O)c1ccc(F)cc1)c1ccc(O)c(O)c1 |c:10|
Show InChI InChI=1S/C20H19FN2O7S/c1-2-30-19(26)17-14(10-31(28,29)13-6-4-12(21)5-7-13)22-20(27)23-18(17)11-3-8-15(24)16(25)9-11/h3-9,17-18,24-25H,2,10H2,1H3,(H,23,27)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55162
PNG
(1-(2-chlorophenyl)-3-(1,2,4-triazol-4-yl)urea | ML...)
Show SMILES Clc1ccccc1NC(=O)Nn1cnnc1
Show InChI InChI=1S/C9H8ClN5O/c10-7-3-1-2-4-8(7)13-9(16)14-15-5-11-12-6-15/h1-6H,(H2,13,14,16)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55163
PNG
(1-(4-nitrophenyl)-3-(1,2,4-triazol-4-yl)urea | MLS...)
Show SMILES [O-][N+](=O)c1ccc(NC(=O)Nn2cnnc2)cc1
Show InChI InChI=1S/C9H8N6O3/c16-9(13-14-5-10-11-6-14)12-7-1-3-8(4-2-7)15(17)18/h1-6H,(H2,12,13,16)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55177
PNG
(1-(2,5-dichlorophenyl)-3-(1,2,4-triazol-4-yl)urea ...)
Show SMILES Clc1ccc(Cl)c(NC(=O)Nn2cnnc2)c1
Show InChI InChI=1S/C9H7Cl2N5O/c10-6-1-2-7(11)8(3-6)14-9(17)15-16-4-12-13-5-16/h1-5H,(H2,14,15,17)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM34340
PNG
(2-(4-methyl-3-piperidin-1-ylsulfonyl-phenyl)-1,2-b...)
Show SMILES Cc1ccc(cc1S(=O)(=O)N1CCCCC1)-n1sc2ccccc2c1=O
Show InChI InChI=1S/C19H20N2O3S2/c1-14-9-10-15(21-19(22)16-7-3-4-8-17(16)25-21)13-18(14)26(23,24)20-11-5-2-6-12-20/h3-4,7-10,13H,2,5-6,11-12H2,1H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM39612
PNG
(2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-1H-...)
Show SMILES Oc1ccc(cc1O)C(=O)CSc1nc2ccccc2c(=O)[nH]1
Show InChI InChI=1S/C16H12N2O4S/c19-12-6-5-9(7-13(12)20)14(21)8-23-16-17-11-4-2-1-3-10(11)15(22)18-16/h1-7,19-20H,8H2,(H,17,18,22)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM41233
PNG
(1-(4-methyl-1,3-thiazol-2-yl)-3-[2-(trifluoromethy...)
Show SMILES Cc1csc(NC(=O)NC2(Oc3ccccc3O2)C(F)(F)F)n1
Show InChI InChI=1S/C13H10F3N3O3S/c1-7-6-23-11(17-7)18-10(20)19-13(12(14,15)16)21-8-4-2-3-5-9(8)22-13/h2-6H,1H3,(H2,17,18,19,20)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55105
PNG
(MLS000044269 | N-[2-(trifluoromethyl)-1,3-benzodio...)
Show SMILES FC(F)(F)C1(NC(=O)N2CCC3(CC2)OCCO3)Oc2ccccc2O1
Show InChI InChI=1S/C16H17F3N2O5/c17-15(18,19)16(25-11-3-1-2-4-12(11)26-16)20-13(22)21-7-5-14(6-8-21)23-9-10-24-14/h1-4H,5-10H2,(H,20,22)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55112
PNG
(3-methyl-N-(1,2,4-triazol-4-yl)-1-benzofuran-2-car...)
Show SMILES Cc1c(oc2ccccc12)C(=O)Nn1cnnc1
Show InChI InChI=1S/C12H10N4O2/c1-8-9-4-2-3-5-10(9)18-11(8)12(17)15-16-6-13-14-7-16/h2-7H,1H3,(H,15,17)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55114
PNG
(5-methyl-4-phenyl-N-(1,2,4-triazol-4-yl)-3-thiophe...)
Show SMILES Cc1scc(C(=O)Nn2cnnc2)c1-c1ccccc1
Show InChI InChI=1S/C14H12N4OS/c1-10-13(11-5-3-2-4-6-11)12(7-20-10)14(19)17-18-8-15-16-9-18/h2-9H,1H3,(H,17,19)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55122
PNG
(2-[(2-chlorophenyl)sulfonyl-(1,2,4-triazol-4-yl)am...)
Show SMILES COC(=O)CN(n1cnnc1)S(=O)(=O)c1ccccc1Cl
Show InChI InChI=1S/C11H11ClN4O4S/c1-20-11(17)6-16(15-7-13-14-8-15)21(18,19)10-5-3-2-4-9(10)12/h2-5,7-8H,6H2,1H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55123
PNG
((4E)-2-hydroxy-4-[4-(2-methyl-5-nitro-phenyl)-5-ph...)
Show SMILES Cc1ccc(cc1-c1[nH+]c([nH]c1-c1ccccc1)-[c-]1ccc(=O)c(O)c1)[N+]([O-])=O
Show InChI InChI=1S/C22H16N3O4/c1-13-7-9-16(25(28)29)12-17(13)21-20(14-5-3-2-4-6-14)23-22(24-21)15-8-10-18(26)19(27)11-15/h2-12,27H,1H3,(H,23,24)/q-1/p+1
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM29687
PNG
(2-(1,2,3-thiadiazol-5-yl)-1,4-benzenediol | 2-(2,3...)
Show SMILES Oc1ccc(O)c(c1)-c1cnns1
Show InChI InChI=1S/C8H6N2O2S/c11-5-1-2-7(12)6(3-5)8-4-9-10-13-8/h1-4,11-12H
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM47613
PNG
(2-(6-methoxy-2-methyl-quinolin-4-yl)sulfanyl-N'-[(...)
Show SMILES COc1ccc2nc(C)cc(SCC(=O)NN=Cc3ccc(O)c(O)c3)c2c1 |w:16.15|
Show InChI InChI=1S/C20H19N3O4S/c1-12-7-19(15-9-14(27-2)4-5-16(15)22-12)28-11-20(26)23-21-10-13-3-6-17(24)18(25)8-13/h3-10,24-25H,11H2,1-2H3,(H,23,26)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM47815
PNG
(2-(4-Methoxy-phenyl)-[1,4]benzoquinone | 2-(4-meth...)
Show SMILES COc1ccc(cc1)C1=CC(=O)C=CC1=O |c:13,t:9|
Show InChI InChI=1S/C13H10O3/c1-16-11-5-2-9(3-6-11)12-8-10(14)4-7-13(12)15/h2-8H,1H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM50703
PNG
(3-[1-(3,4-Dihydroxy-phenyl)-meth-(E)-ylidene]-4-im...)
Show SMILES CS(=O)(=O)c1ccc2c(c1)sc1nc(=O)c(\C=C3\C=CC(=O)C(O)=C3)c(N)n21 |c:19,24|
Show InChI InChI=1S/C18H13N3O5S2/c1-28(25,26)10-3-4-12-15(8-10)27-18-20-17(24)11(16(19)21(12)18)6-9-2-5-13(22)14(23)7-9/h2-8,23H,19H2,1H3/b9-6-
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55146
PNG
(4-(6,6-Dimethyl-5,7-dinitro-1,3-diaza-tricyclo[3.3...)
Show SMILES CC1(C)C2(CN3CC1(CN(C2)C3c1ccc(O)c(O)c1)[N+]([O-])=O)[N+]([O-])=O |TLB:12:11:4:1.7.6,1:7:3.4.10:11,1:3:7.6.8:11,THB:8:7:4:9.10.11,12:11:3.4.10:7.6.8,23:3:7.6.8:11,(9.98,-4.95,;9.98,-3.41,;11.31,-4.18,;10.93,-2.01,;10.93,-.52,;9.65,.22,;8.58,-1.07,;8.58,-2.68,;7.07,-2.75,;8.36,-2.01,;9.65,-2.48,;8.36,-.52,;7.27,.57,;5.78,.17,;4.69,1.26,;5.09,2.74,;4,3.83,;6.58,3.14,;6.98,4.63,;7.67,2.05,;7.59,-3.86,;6.08,-3.59,;8.12,-5.31,;12.42,-2.41,;13.51,-1.32,;12.82,-3.9,)|
Show InChI InChI=1S/C16H20N4O6/c1-14(2)15(19(23)24)6-17-8-16(14,20(25)26)9-18(7-15)13(17)10-3-4-11(21)12(22)5-10/h3-5,13,21-22H,6-9H2,1-2H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55153
PNG
(4-(3,4-Dihydroxy-phenyl)-6-methyl-5-nitro-3,4-dihy...)
Show SMILES CC1=NC(=O)NC(C1[N+]([O-])=O)c1ccc(O)c(O)c1 |t:1|
Show InChI InChI=1S/C11H11N3O5/c1-5-10(14(18)19)9(13-11(17)12-5)6-2-3-7(15)8(16)4-6/h2-4,9-10,15-16H,1H3,(H,13,17)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55166
PNG
(1-(1,2,4-triazol-4-yl)-3-[3-(trifluoromethyl)pheny...)
Show SMILES FC(F)(F)c1cccc(NC(=O)Nn2cnnc2)c1
Show InChI InChI=1S/C10H8F3N5O/c11-10(12,13)7-2-1-3-8(4-7)16-9(19)17-18-5-14-15-6-18/h1-6H,(H2,16,17,19)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55179
PNG
(4-(1,2,4-triazol-4-ylcarbamoylamino)benzoic acid e...)
Show SMILES CCOC(=O)c1ccc(NC(=O)Nn2cnnc2)cc1
Show InChI InChI=1S/C12H13N5O3/c1-2-20-11(18)9-3-5-10(6-4-9)15-12(19)16-17-7-13-14-8-17/h3-8H,2H2,1H3,(H2,15,16,19)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55096
PNG
(3-Tetrazol-1-yl-1H-pyrazole-4-carboxylic acid | 5-...)
Show SMILES OC(=O)c1c[nH]nc1-n1cnnn1
Show InChI InChI=1S/C5H4N6O2/c12-5(13)3-1-6-8-4(3)11-2-7-9-10-11/h1-2H,(H,6,8)(H,12,13)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55102
PNG
((1,5-dimethyl-4-pyrazolyl)-[4-[(1,5-dimethyl-4-pyr...)
Show SMILES Cc1c(cnn1C)C(=O)c1n[o+]n([O-])c1C(=O)c1cnn(C)c1C
Show InChI InChI=1S/C14H14N6O4/c1-7-9(5-15-18(7)3)13(21)11-12(20(23)24-17-11)14(22)10-6-16-19(4)8(10)2/h5-6H,1-4H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55104
PNG
((4E)-2-phenyl-4-[(1,2,4-triazol-4-ylamino)methylen...)
Show SMILES Oc1c(C=Nn2cnnc2)c2ccccc2c(=O)n1-c1ccccc1 |w:4.4|
Show InChI InChI=1S/C18H13N5O2/c24-17-15-9-5-4-8-14(15)16(10-21-22-11-19-20-12-22)18(25)23(17)13-6-2-1-3-7-13/h1-12,25H
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM39616
PNG
(1-[5-chloranyl-2-(trifluoromethyl)-1,3-benzodioxol...)
Show SMILES COCCNC(=O)NC1(Oc2ccc(Cl)cc2O1)C(F)(F)F
Show InChI InChI=1S/C12H12ClF3N2O4/c1-20-5-4-17-10(19)18-12(11(14,15)16)21-8-3-2-7(13)6-9(8)22-12/h2-3,6H,4-5H2,1H3,(H2,17,18,19)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55107
PNG
(1-[5-chloranyl-2-(trifluoromethyl)-1,3-benzodioxol...)
Show SMILES COCC(C)NC(=O)NC1(Oc2ccc(Cl)cc2O1)C(F)(F)F
Show InChI InChI=1S/C13H14ClF3N2O4/c1-7(6-21-2)18-11(20)19-13(12(15,16)17)22-9-4-3-8(14)5-10(9)23-13/h3-5,7H,6H2,1-2H3,(H2,18,19,20)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55109
PNG
(2-[(4-methylphenyl)sulfonyl-(1,2,4-triazol-4-yl)am...)
Show SMILES COC(=O)CN(n1cnnc1)S(=O)(=O)c1ccc(C)cc1
Show InChI InChI=1S/C12H14N4O4S/c1-10-3-5-11(6-4-10)21(18,19)16(7-12(17)20-2)15-8-13-14-9-15/h3-6,8-9H,7H2,1-2H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55113
PNG
(MLS000051704 | N-(1,2,4-triazol-4-yl)-1-benzothiop...)
Show SMILES O=C(Nn1cnnc1)c1csc2ccccc12
Show InChI InChI=1S/C11H8N4OS/c16-11(14-15-6-12-13-7-15)9-5-17-10-4-2-1-3-8(9)10/h1-7H,(H,14,16)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM48455
PNG
(4-(2-Methyl-thiazol-4-yl)-benzene-1,2-diol | 4-(2-...)
Show SMILES Cc1nc(cs1)-c1ccc(O)c(O)c1
Show InChI InChI=1S/C10H9NO2S/c1-6-11-8(5-14-6)7-2-3-9(12)10(13)4-7/h2-5,12-13H,1H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55125
PNG
(1-(6-morpholin-4-ylpyrimidin-4-yl)-3-[2-(trifluoro...)
Show SMILES FC(F)(F)C1(NC(=O)Nc2cc(ncn2)N2CCOCC2)Oc2ccccc2O1
Show InChI InChI=1S/C17H16F3N5O4/c18-16(19,20)17(28-11-3-1-2-4-12(11)29-17)24-15(26)23-13-9-14(22-10-21-13)25-5-7-27-8-6-25/h1-4,9-10H,5-8H2,(H2,21,22,23,24,26)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55131
PNG
(1-nitro-2-[[(E)-(2-oxidanyl-4-oxidanylidene-cycloh...)
Show SMILES NC(N[N+]([O-])=O)=NN=Cc1ccc(O)cc1O |w:7.6,1.0|
Show InChI InChI=1S/C8H9N5O4/c9-8(12-13(16)17)11-10-4-5-1-2-6(14)3-7(5)15/h1-4,14-15H,(H3,9,11,12)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55132
PNG
((E)-3-phenyl-N-(1,2,4-triazol-4-yl)-2-propenamide ...)
Show SMILES O=C(Nn1cnnc1)C=Cc1ccccc1 |w:9.10|
Show InChI InChI=1S/C11H10N4O/c16-11(14-15-8-12-13-9-15)7-6-10-4-2-1-3-5-10/h1-9H,(H,14,16)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM40728
PNG
(2-[2-oxidanylidene-2-[2-[(Z)-(3-oxidanyl-4-oxidany...)
Show SMILES Oc1ccc(C=NNC(=O)COc2ccccc2C(=O)NN=Cc2ccc(O)c(O)c2)cc1O |w:21.21,6.6|
Show InChI InChI=1S/C23H20N4O7/c28-17-7-5-14(9-19(17)30)11-24-26-22(32)13-34-21-4-2-1-3-16(21)23(33)27-25-12-15-6-8-18(29)20(31)10-15/h1-12,28-31H,13H2,(H,26,32)(H,27,33)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55135
PNG
(2-bromanyl-N-(1,2,4-triazol-4-ylcarbamothioyl)benz...)
Show SMILES Brc1ccccc1C(=O)NC(=S)Nn1cnnc1
Show InChI InChI=1S/C10H8BrN5OS/c11-8-4-2-1-3-7(8)9(17)14-10(18)15-16-5-12-13-6-16/h1-6H,(H2,14,15,17,18)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55137
PNG
(2-(8-methoxy-2-methyl-quinolin-4-yl)sulfanyl-N'-[(...)
Show SMILES COc1cccc2c(SCC(=O)NN=Cc3ccc(O)c(O)c3)cc(C)nc12 |w:13.12|
Show InChI InChI=1S/C20H19N3O4S/c1-12-8-18(14-4-3-5-17(27-2)20(14)22-12)28-11-19(26)23-21-10-13-6-7-15(24)16(25)9-13/h3-10,24-25H,11H2,1-2H3,(H,23,26)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55138
PNG
((6E)-4-bromanyl-6-[[(5-tert-butyl-2-oxidanyl-pheny...)
Show SMILES CC(C)(C)c1ccc(O)c(c1)N=Cc1cc(Br)ccc1O |w:11.11|
Show InChI InChI=1S/C17H18BrNO2/c1-17(2,3)12-4-6-16(21)14(9-12)19-10-11-8-13(18)5-7-15(11)20/h4-10,20-21H,1-3H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55147
PNG
(1-(2,5-dichlorophenyl)-3-(1,2,4-triazol-4-yl)thiou...)
Show SMILES Clc1ccc(Cl)c(NC(=S)Nn2cnnc2)c1
Show InChI InChI=1S/C9H7Cl2N5S/c10-6-1-2-7(11)8(3-6)14-9(17)15-16-4-12-13-5-16/h1-5H,(H2,14,15,17)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55148
PNG
(5-(1H-indol-2-ylmethylene)-2-thioxo-hexahydropyrim...)
Show SMILES O=C1NC(=S)NC(=O)C1=Cc1cc2ccccc2[nH]1 |(8.1,-1.07,;9.64,-1.07,;10.41,-2.41,;11.95,-2.41,;12.72,-3.74,;12.72,-1.07,;11.95,.26,;12.72,1.59,;10.41,.26,;9.64,1.59,;8.1,1.59,;7.2,.35,;5.75,.82,;4.41,.05,;3.08,.82,;3.08,2.36,;4.41,3.13,;5.75,2.36,;7.2,2.83,)|
Show InChI InChI=1S/C13H9N3O2S/c17-11-9(12(18)16-13(19)15-11)6-8-5-7-3-1-2-4-10(7)14-8/h1-6,14H,(H2,15,16,17,18,19)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55157
PNG
(4-(diethylsulfamoyl)-N-(1,2,4-triazol-4-yl)benzami...)
Show SMILES CCN(CC)S(=O)(=O)c1ccc(cc1)C(=O)Nn1cnnc1
Show InChI InChI=1S/C13H17N5O3S/c1-3-18(4-2)22(20,21)12-7-5-11(6-8-12)13(19)16-17-9-14-15-10-17/h5-10H,3-4H2,1-2H3,(H,16,19)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55171
PNG
(1-[3-(3,4-dihydroxyphenyl)propanoylamino]-3-(3,4-d...)
Show SMILES COc1ccc(NC(=O)NNC(=O)CCc2ccc(O)c(O)c2)cc1OC
Show InChI InChI=1S/C18H21N3O6/c1-26-15-7-5-12(10-16(15)27-2)19-18(25)21-20-17(24)8-4-11-3-6-13(22)14(23)9-11/h3,5-7,9-10,22-23H,4,8H2,1-2H3,(H,20,24)(H2,19,21,25)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55173
PNG
(MLS001146605 | N-[(E)-3-(3,4-dihydroxyphenyl)-1-ox...)
Show SMILES Oc1ccc(\C=C\C(=O)NC(=O)c2ccccc2O)cc1O
Show InChI InChI=1S/C16H13NO5/c18-12-4-2-1-3-11(12)16(22)17-15(21)8-6-10-5-7-13(19)14(20)9-10/h1-9,18-20H,(H,17,21,22)/b8-6+
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55176
PNG
(1-(2-ethylphenyl)-3-(1,2,4-triazol-4-yl)thiourea |...)
Show SMILES CCc1ccccc1NC(=S)Nn1cnnc1
Show InChI InChI=1S/C11H13N5S/c1-2-9-5-3-4-6-10(9)14-11(17)15-16-7-12-13-8-16/h3-8H,2H2,1H3,(H2,14,15,17)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55181
PNG
(1-[(2-methylimidazo[1,2-a]pyridin-3-yl)carbonylami...)
Show SMILES Cc1nc2ccccn2c1C(=O)NNC(=O)Nc1ccccc1
Show InChI InChI=1S/C16H15N5O2/c1-11-14(21-10-6-5-9-13(21)17-11)15(22)19-20-16(23)18-12-7-3-2-4-8-12/h2-10H,1H3,(H,19,22)(H2,18,20,23)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55099
PNG
(3,4,4-trimethyl-1-(1-naphthalenyl)-5-(1,2,4-triazo...)
Show SMILES CN1C(=O)N(C(n2cncn2)C1(C)C)c1cccc2ccccc12
Show InChI InChI=1S/C18H19N5O/c1-18(2)16(22-12-19-11-20-22)23(17(24)21(18)3)15-10-6-8-13-7-4-5-9-14(13)15/h4-12,16H,1-3H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55106
PNG
(1-[5-chloranyl-2-(trifluoromethyl)-1,3-benzodioxol...)
Show SMILES Cc1cc(NC(=O)NC2(Oc3ccc(Cl)cc3O2)C(F)(F)F)no1
Show InChI InChI=1S/C13H9ClF3N3O4/c1-6-4-10(20-24-6)18-11(21)19-13(12(15,16)17)22-8-3-2-7(14)5-9(8)23-13/h2-5H,1H3,(H2,18,19,20,21)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55108
PNG
(1-(3-amino-1,2,4-triazol-4-yl)-4-(2,4-dichlorophen...)
Show SMILES Nc1nncn1C(=O)CCCOc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C12H12Cl2N4O2/c13-8-3-4-10(9(14)6-8)20-5-1-2-11(19)18-7-16-17-12(18)15/h3-4,6-7H,1-2,5H2,(H2,15,17)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55110
PNG
(1-(4-bromanyl-2-chloranyl-phenyl)-3-(1,2,4-triazol...)
Show SMILES Clc1cc(Br)ccc1NC(=O)Nn1cnnc1
Show InChI InChI=1S/C9H7BrClN5O/c10-6-1-2-8(7(11)3-6)14-9(17)15-16-4-12-13-5-16/h1-5H,(H2,14,15,17)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55116
PNG
(2-(3-methoxyphenyl)-N-(1,2,4-triazol-4-yl)-4-quino...)
Show SMILES COc1cccc(c1)-c1cc(C(=O)Nn2cnnc2)c2ccccc2n1
Show InChI InChI=1S/C19H15N5O2/c1-26-14-6-4-5-13(9-14)18-10-16(15-7-2-3-8-17(15)22-18)19(25)23-24-11-20-21-12-24/h2-12H,1H3,(H,23,25)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55118
PNG
((4E)-2-(p-tolyl)-4-[(1,2,4-triazol-4-ylamino)methy...)
Show SMILES Cc1ccc(cc1)-n1c(O)c(C=Nn2cnnc2)c2ccccc2c1=O |w:12.13|
Show InChI InChI=1S/C19H15N5O2/c1-13-6-8-14(9-7-13)24-18(25)16-5-3-2-4-15(16)17(19(24)26)10-22-23-11-20-21-12-23/h2-12,26H,1H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55120
PNG
((6E)-4-bromanyl-2-methoxy-6-[(1H-1,2,4-triazol-5-y...)
Show SMILES COc1cc(Br)cc(C=Nc2nnc[nH]2)c1O |w:9.9|
Show InChI InChI=1S/C10H9BrN4O2/c1-17-8-3-7(11)2-6(9(8)16)4-12-10-13-5-14-15-10/h2-5,16H,1H3,(H,13,14,15)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM44818
PNG
(2,3-bis(oxidanyl)butanedioic acid;4-[(1R)-2-(methy...)
Show SMILES CNC[C@H](O)c1ccc(O)c(O)c1
Show InChI InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55124
PNG
(MLS000067528 | N-(1,2,4-triazol-4-yl)benzenesulfon...)
Show SMILES O=S(=O)(Nn1cnnc1)c1ccccc1
Show InChI InChI=1S/C8H8N4O2S/c13-15(14,8-4-2-1-3-5-8)11-12-6-9-10-7-12/h1-7,11H
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55118
PNG
((4E)-2-(p-tolyl)-4-[(1,2,4-triazol-4-ylamino)methy...)
Show SMILES Cc1ccc(cc1)-n1c(O)c(C=Nn2cnnc2)c2ccccc2c1=O |w:12.13|
Show InChI InChI=1S/C19H15N5O2/c1-13-6-8-14(9-7-13)24-18(25)16-5-3-2-4-15(16)17(19(24)26)10-22-23-11-20-21-12-23/h2-12,26H,1H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM33152
PNG
((Z)-2-butenedioate;4-[[2-(methylaminomethyl)phenyl...)
Show SMILES CNCc1ccccc1Sc1ccc(O)c(O)c1
Show InChI InChI=1S/C14H15NO2S/c1-15-9-10-4-2-3-5-14(10)18-11-6-7-12(16)13(17)8-11/h2-8,15-17H,9H2,1H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM34849
PNG
(6-fluoranyl-2-(2-methylphenyl)-1,2-benzothiazol-3-...)
Show SMILES Cc1ccccc1-n1sc2cc(F)ccc2c1=O
Show InChI InChI=1S/C14H10FNOS/c1-9-4-2-3-5-12(9)16-14(17)11-7-6-10(15)8-13(11)18-16/h2-8H,1H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55139
PNG
((4Z)-4-[[3-(4-fluorophenyl)-1-phenyl-4-pyrazolyl]m...)
Show SMILES Fc1ccc(cc1)-c1nn(cc1C=c1c(=C)[nH][nH]c1=O)-c1ccccc1 |w:12.13|
Show InChI InChI=1S/C20H15FN4O/c1-13-18(20(26)23-22-13)11-15-12-25(17-5-3-2-4-6-17)24-19(15)14-7-9-16(21)10-8-14/h2-12,22H,1H2,(H,23,26)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55140
PNG
((Z)-2-bromanyl-3-phenyl-N-(1,2,4-triazol-4-yl)prop...)
Show SMILES Br\C(C=Nn1cnnc1)=C/c1ccccc1
Show InChI InChI=1S/C11H9BrN4/c12-11(6-10-4-2-1-3-5-10)7-15-16-8-13-14-9-16/h1-9H/b11-6-,15-7?
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55143
PNG
(2,3-dimethoxy-N-(1,2,4-triazol-4-ylcarbamothioyl)b...)
Show SMILES COc1cccc(C(=O)NC(=S)Nn2cnnc2)c1OC
Show InChI InChI=1S/C12H13N5O3S/c1-19-9-5-3-4-8(10(9)20-2)11(18)15-12(21)16-17-6-13-14-7-17/h3-7H,1-2H3,(H2,15,16,18,21)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM3973
PNG
(N-[(E)-2-(2,5-dihydroxyphenyl)ethenyl]formamide | ...)
Show SMILES Oc1ccc(O)c(\C=C\NC=O)c1
Show InChI InChI=1S/C9H9NO3/c11-6-10-4-3-7-5-8(12)1-2-9(7)13/h1-6,12-13H,(H,10,11)/b4-3+
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM50100861
PNG
(3,4-Dihydroxybenzoate, VIII | 3,4-dihydroxybenzoic...)
Show SMILES OC(=O)c1ccc(O)c(O)c1
Show InChI InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55144
PNG
(4-chloranyl-N'-(6-methyl-5-oxidanylidene-2H-1,2,4-...)
Show SMILES Cc1nnc(NNS(=O)(=O)c2ccc(Cl)cc2)[nH]c1=O
Show InChI InChI=1S/C10H10ClN5O3S/c1-6-9(17)12-10(14-13-6)15-16-20(18,19)8-4-2-7(11)3-5-8/h2-5,16H,1H3,(H2,12,14,15,17)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM53037
PNG
(4-[2-(9-acridinylamino)ethyl]benzene-1,2-diol;hydr...)
Show SMILES Oc1ccc(CCNc2c3ccccc3nc3ccccc23)cc1O
Show InChI InChI=1S/C21H18N2O2/c24-19-10-9-14(13-20(19)25)11-12-22-21-15-5-1-3-7-17(15)23-18-8-4-2-6-16(18)21/h1-10,13,24-25H,11-12H2,(H,22,23)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55150
PNG
((4Z)-2-hydroxy-4-[[2-[(Z)-(3-hydroxy-4-oxocyclohex...)
Show SMILES Oc1ccc(C=NN=Cc2ccc(O)c(O)c2)cc1O |w:6.6,8.8|
Show InChI InChI=1S/C14H12N2O4/c17-11-3-1-9(5-13(11)19)7-15-16-8-10-2-4-12(18)14(20)6-10/h1-8,17-20H
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55154
PNG
(2-benzyl-4,6-dinitro-1,2-benzisothiazol-3(2H)-one ...)
Show SMILES [O-][N+](=O)c1cc([N+]([O-])=O)c2c(c1)sn(Cc1ccccc1)c2=O
Show InChI InChI=1S/C14H9N3O5S/c18-14-13-11(17(21)22)6-10(16(19)20)7-12(13)23-15(14)8-9-4-2-1-3-5-9/h1-7H,8H2
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM7460
PNG
(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chrome...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55098
PNG
((1,3-dioxoisoindol-2-yl)methyl 2-(1H-1,2,4-triazol...)
Show SMILES O=C(CSc1nnc[nH]1)OCN1C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C13H10N4O4S/c18-10(5-22-13-14-6-15-16-13)21-7-17-11(19)8-3-1-2-4-9(8)12(17)20/h1-4,6H,5,7H2,(H,14,15,16)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55100
PNG
(2-(4-bromanyl-3-methyl-phenoxy)-N-(1,2,4-triazol-4...)
Show SMILES Cc1cc(OCC(=O)Nn2cnnc2)ccc1Br
Show InChI InChI=1S/C11H11BrN4O2/c1-8-4-9(2-3-10(8)12)18-5-11(17)15-16-6-13-14-7-16/h2-4,6-7H,5H2,1H3,(H,15,17)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM34649
PNG
((8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4c(O)c(O)ccc34)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C18H24O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14,16,19-21H,2-3,5,7-9H2,1H3/t11-,12-,14+,16+,18+/m1/s1
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM34716
PNG
((4Z)-4-[3-(2-furanyl)-5H-[1,2,4]triazolo[3,4-b][1,...)
Show SMILES Oc1ccc(cc1O)C1=Nn2c(SC1)nnc2-c1ccco1 |t:9|
Show InChI InChI=1S/C14H10N4O3S/c19-10-4-3-8(6-11(10)20)9-7-22-14-16-15-13(18(14)17-9)12-2-1-5-21-12/h1-6,19-20H,7H2
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM34737
PNG
(2-(4-methylphenyl)-1,2-benzisothiazol-3(2H)-one | ...)
Show SMILES Cc1ccc(cc1)-n1sc2ccccc2c1=O
Show InChI InChI=1S/C14H11NOS/c1-10-6-8-11(9-7-10)15-14(16)12-4-2-3-5-13(12)17-15/h2-9H,1H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55145
PNG
(2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1H-quinazo...)
Show SMILES O=c1[nH]c(CSc2nnc[nH]2)nc2ccccc12
Show InChI InChI=1S/C11H9N5OS/c17-10-7-3-1-2-4-8(7)14-9(15-10)5-18-11-12-6-13-16-11/h1-4,6H,5H2,(H,12,13,16)(H,14,15,17)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55156
PNG
(MLS001174685 | N-[2-(3,4-dihydroxyphenyl)ethyl]-2,...)
Show SMILES Oc1ccc(CCNC(=O)C2COc3ccccc3O2)cc1O
Show InChI InChI=1S/C17H17NO5/c19-12-6-5-11(9-13(12)20)7-8-18-17(21)16-10-22-14-3-1-2-4-15(14)23-16/h1-6,9,16,19-20H,7-8,10H2,(H,18,21)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55161
PNG
(2-[[5-(2-furanyl)-4-propan-2-yl-1,2,4-triazol-3-yl...)
Show SMILES CC(C)n1c(SCC(=O)Nc2nncs2)nnc1-c1ccco1
Show InChI InChI=1S/C13H14N6O2S2/c1-8(2)19-11(9-4-3-5-21-9)16-18-13(19)22-6-10(20)15-12-17-14-7-23-12/h3-5,7-8H,6H2,1-2H3,(H,15,17,20)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55167
PNG
(1-(5-chloranyl-2-methyl-phenyl)-3-(1,2,4-triazol-4...)
Show SMILES Cc1ccc(Cl)cc1NC(=S)Nn1cnnc1
Show InChI InChI=1S/C10H10ClN5S/c1-7-2-3-8(11)4-9(7)14-10(17)15-16-5-12-13-6-16/h2-6H,1H3,(H2,14,15,17)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55169
PNG
(1-(2-methoxy-4-nitro-phenyl)-3-(1,2,4-triazol-4-yl...)
Show SMILES COc1cc(ccc1NC(=O)Nn1cnnc1)[N+]([O-])=O
Show InChI InChI=1S/C10H10N6O4/c1-20-9-4-7(16(18)19)2-3-8(9)13-10(17)14-15-5-11-12-6-15/h2-6H,1H3,(H2,13,14,17)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM23926
PNG
((E)-resveratrol | 5-[(E)-2-(4-hydroxyphenyl)etheny...)
Show SMILES Oc1ccc(\C=C\c2cc(O)cc(O)c2)cc1
Show InChI InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55115
PNG
(MLS000064663 | N-(3-phenyl-1,2,4-thiadiazol-5-yl)-...)
Show SMILES O=C(CSc1nnc[nH]1)Nc1nc(ns1)-c1ccccc1
Show InChI InChI=1S/C12H10N6OS2/c19-9(6-20-11-13-7-14-17-11)15-12-16-10(18-21-12)8-4-2-1-3-5-8/h1-5,7H,6H2,(H,13,14,17)(H,15,16,18,19)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM39633
PNG
(1-[5-chloranyl-2-(trifluoromethyl)-1,3-benzodioxol...)
Show SMILES FC(F)(F)C1(NC(=O)NCc2cccnc2)Oc2ccc(Cl)cc2O1
Show InChI InChI=1S/C15H11ClF3N3O3/c16-10-3-4-11-12(6-10)25-15(24-11,14(17,18)19)22-13(23)21-8-9-2-1-5-20-7-9/h1-7H,8H2,(H2,21,22,23)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM33453
PNG
((3-Amino-[1,2,4]triazol-4-yl)-(4-methoxy-phenyl)-m...)
Show SMILES COc1ccc(cc1)C(=O)n1cnnc1N
Show InChI InChI=1S/C10H10N4O2/c1-16-8-4-2-7(3-5-8)9(15)14-6-12-13-10(14)11/h2-6H,1H3,(H2,11,13)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55127
PNG
(2-pyridyl(1,2,4-triazol-1-ylmethyl)amine | MLS0005...)
Show SMILES C(Nc1ccccn1)n1cncn1
Show InChI InChI=1S/C8H9N5/c1-2-4-10-8(3-1)11-7-13-6-9-5-12-13/h1-6H,7H2,(H,10,11)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM40697
PNG
(4-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)-1,2...)
Show SMILES Oc1ccc(cc1O)-c1cn2CCSc2n1
Show InChI InChI=1S/C11H10N2O2S/c14-9-2-1-7(5-10(9)15)8-6-13-3-4-16-11(13)12-8/h1-2,5-6,14-15H,3-4H2
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM50180
PNG
(2-(5,7-dinitroquinolin-8-yl)oxyphenol | 2-[(5,7-di...)
Show SMILES Oc1ccccc1Oc1c(cc([N+]([O-])=O)c2cccnc12)[N+]([O-])=O
Show InChI InChI=1S/C15H9N3O6/c19-12-5-1-2-6-13(12)24-15-11(18(22)23)8-10(17(20)21)9-4-3-7-16-14(9)15/h1-8,19H
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM53620
PNG
(4'-(2-fluorophenyl)-4,4-dimethyl-7',8'-bis(oxidany...)
Show SMILES CC1(C)CC2(CC(c3ccccc3F)c3ccc(O)c(O)c3O2)NC(=S)N1
Show InChI InChI=1S/C20H21FN2O3S/c1-19(2)10-20(23-18(27)22-19)9-13(11-5-3-4-6-14(11)21)12-7-8-15(24)16(25)17(12)26-20/h3-8,13,24-25H,9-10H2,1-2H3,(H2,22,23,27)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM50088347
PNG
(1,4-Bis-[3-(3,4-dihydroxy-phenyl)-acryloyloxy]-3,5...)
Show SMILES OC1CC(CC(O)C1OC(=O)\C=C/c1ccc(O)c(O)c1)(OC(=O)\C=C/c1ccc(O)c(O)c1)C(O)=O |(15.05,-16.52,;15.01,-17.81,;17.21,-17.81,;18.36,-19.35,;17.21,-20.79,;15.01,-20.79,;15.01,-22.3,;13.89,-19.35,;13.89,-20.72,;12.55,-21.55,;11.17,-20.79,;12.55,-23.21,;11.29,-23.94,;10.01,-23.12,;10.01,-21.68,;8.68,-20.98,;7.43,-21.74,;6.08,-21.04,;7.43,-23.21,;6.12,-23.98,;8.73,-23.91,;18.36,-20.91,;19.71,-21.65,;21.08,-20.95,;19.71,-23.22,;20.99,-23.87,;22.27,-22.99,;22.27,-21.34,;23.45,-20.5,;24.9,-21.25,;26.26,-20.6,;24.9,-23.05,;26.28,-23.65,;23.64,-23.68,;18.36,-17.81,;19.77,-16.98,;17.63,-16.39,)|
Show InChI InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(32)36-23-19(30)11-25(24(34)35,12-20(23)31)37-22(33)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-31H,11-12H2,(H,34,35)/b7-3-,8-4-
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55152
PNG
(1-(3,4-Dichloro-phenyl)-3-[1,2,4]triazol-4-yl-urea...)
Show SMILES Clc1ccc(NC(=O)Nn2cnnc2)cc1Cl
Show InChI InChI=1S/C9H7Cl2N5O/c10-7-2-1-6(3-8(7)11)14-9(17)15-16-4-12-13-5-16/h1-5H,(H2,14,15,17)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM53132
PNG
(4-(2-imidazo[1,2-a]pyridinyl)benzene-1,2-diol | 4-...)
Show SMILES Oc1ccc(cc1O)-c1cn2ccccc2n1
Show InChI InChI=1S/C13H10N2O2/c16-11-5-4-9(7-12(11)17)10-8-15-6-2-1-3-13(15)14-10/h1-8,16-17H
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM53205
PNG
(1,3-bis[[(Z)-(3-hydroxy-4-keto-cyclohexa-2,5-dien-...)
Show SMILES O=C(NN=CC1=CC(=O)C(=O)CC1)NN=CC1=CC(=O)C(=O)CC1 |w:3.2,14.14,t:5,17|
Show InChI InChI=1S/C15H14N4O5/c20-11-3-1-9(5-13(11)22)7-16-18-15(24)19-17-8-10-2-4-12(21)14(23)6-10/h5-8H,1-4H2,(H2,18,19,24)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55170
PNG
(1-(5-chloranyl-2-methyl-phenyl)-3-(1,2,4-triazol-4...)
Show SMILES Cc1ccc(Cl)cc1NC(=O)Nn1cnnc1
Show InChI InChI=1S/C10H10ClN5O/c1-7-2-3-8(11)4-9(7)14-10(17)15-16-5-12-13-6-16/h2-6H,1H3,(H2,14,15,17)
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n/an/a>5.96E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55172
PNG
(1-(2,3-dichlorophenyl)-3-(1,2,4-triazol-4-yl)urea ...)
Show SMILES Clc1cccc(NC(=O)Nn2cnnc2)c1Cl
Show InChI InChI=1S/C9H7Cl2N5O/c10-6-2-1-3-7(8(6)11)14-9(17)15-16-4-12-13-5-16/h1-5H,(H2,14,15,17)
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n/an/a>5.96E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55175
PNG
(1-(2,4-dimethylphenyl)-3-(1,2,4-triazol-4-yl)thiou...)
Show SMILES Cc1ccc(NC(=S)Nn2cnnc2)c(C)c1
Show InChI InChI=1S/C11H13N5S/c1-8-3-4-10(9(2)5-8)14-11(17)15-16-6-12-13-7-16/h3-7H,1-2H3,(H2,14,15,17)
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n/an/a>5.96E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM55178
PNG
(1-(3-nitrophenyl)-3-(1,2,4-triazol-4-yl)urea | MLS...)
Show SMILES [O-][N+](=O)c1cccc(NC(=O)Nn2cnnc2)c1
Show InChI InChI=1S/C9H8N6O3/c16-9(13-14-5-10-11-6-14)12-7-2-1-3-8(4-7)15(17)18/h1-6H,(H2,12,13,16)
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n/an/a>5.96E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM23417
PNG
(α-CA inhibitor, 4 | (-)-Epicatechin | (2R,3R)...)
Show SMILES O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1 |r|
Show InChI InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1
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n/an/a>5.96E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%