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Compile Data Set for Download or QSAR

Found 102 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 3972   
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))		BDBM16510
PNG
((2S,3S)-3-[[(1S)-1-(isoamylcarbamoyl)-3-methyl-but...)
Show SMILES CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(O)=O |r|
Show InChI InChI=1S/C15H26N2O5/c1-8(2)5-6-16-13(18)10(7-9(3)4)17-14(19)11-12(22-11)15(20)21/h8-12H,5-7H2,1-4H3,(H,16,18)(H,17,19)(H,20,21)/t10-,11-,12-/m0/s1
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n/an/a 3.61n/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/Q27D2SJC
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM35512
PNG
(3-oxo-2-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzo...)
Show SMILES CC(=O)OC1(Oc2ccccc2NC1=O)C(F)(F)F
Show InChI InChI=1S/C11H8F3NO4/c1-6(16)18-10(11(12,13)14)9(17)15-7-4-2-3-5-8(7)19-10/h2-5H,1H3,(H,15,17)
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n/an/a 45.3n/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/Q27D2SJC
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM41141
PNG
(2-[[5-[(1S)-1-amino-2-(1H-indol-3-yl)ethyl]-1,3,4-...)
Show SMILES CCc1ccccc1NC(=O)CSc1nnc(o1)[C@@H](N)Cc1c[nH]c2ccccc12
Show InChI InChI=1S/C22H23N5O2S/c1-2-14-7-3-5-9-18(14)25-20(28)13-30-22-27-26-21(29-22)17(23)11-15-12-24-19-10-6-4-8-16(15)19/h3-10,12,17,24H,2,11,13,23H2,1H3,(H,25,28)/t17-/m0/s1
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n/an/a 127n/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/Q27D2SJC
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM41139
PNG
(2-[[5-[(1S)-1-amino-2-(1H-indol-3-yl)ethyl]-1,3,4-...)
Show SMILES Cc1ccc(NC(=O)CSc2nnc(o2)[C@@H](N)Cc2c[nH]c3ccccc23)c(C)c1
Show InChI InChI=1S/C22H23N5O2S/c1-13-7-8-18(14(2)9-13)25-20(28)12-30-22-27-26-21(29-22)17(23)10-15-11-24-19-6-4-3-5-16(15)19/h3-9,11,17,24H,10,12,23H2,1-2H3,(H,25,28)/t17-/m0/s1
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n/an/a 164n/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/Q27D2SJC
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM33517
PNG
(2-[[5-[(1S)-1-amino-2-phenyl-ethyl]-1,3,4-oxadiazo...)
Show SMILES CN(C)C(=O)CSc1nnc(o1)[C@@H](N)Cc1ccccc1
Show InChI InChI=1S/C14H18N4O2S/c1-18(2)12(19)9-21-14-17-16-13(20-14)11(15)8-10-6-4-3-5-7-10/h3-7,11H,8-9,15H2,1-2H3/t11-/m0/s1
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n/an/a 172n/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/Q27D2SJC
More data for this
Ligand-Target Pair
Procathepsin L


(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 226n/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/Q27D2SJC
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM31040
PNG
(1-Ethyl-6-methyl-3-phenyl-1H-pyrimido[5,4-e][1,2,4...)
Show SMILES CCn1nc(nc2c1nc(=O)n(C)c2=O)-c1ccccc1
Show InChI InChI=1S/C14H13N5O2/c1-3-19-12-10(13(20)18(2)14(21)16-12)15-11(17-19)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3
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n/an/a 268n/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/Q27D2SJC
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM41142
PNG
(2-[[5-[(1S)-1-amino-2-(1H-indol-3-yl)ethyl]-1,3,4-...)
Show SMILES Cc1cccc(NC(=O)CSc2nnc(o2)[C@@H](N)Cc2c[nH]c3ccccc23)c1C
Show InChI InChI=1S/C22H23N5O2S/c1-13-6-5-9-18(14(13)2)25-20(28)12-30-22-27-26-21(29-22)17(23)10-15-11-24-19-8-4-3-7-16(15)19/h3-9,11,17,24H,10,12,23H2,1-2H3,(H,25,28)/t17-/m0/s1
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n/an/a 297n/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/Q27D2SJC
More data for this
Ligand-Target Pair
Procathepsin L


(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 309n/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/Q27D2SJC
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM30875
PNG
(MLS000043125 | N-(4-{[(2Z)-2-({[4-(acetylamino)phe...)
Show SMILES CC(=O)Nc1ccc(cc1)S(=O)(=O)N=C1SCCN1S(=O)(=O)c1ccc(NC(C)=O)cc1 |w:13.13|
Show InChI InChI=1S/C19H20N4O6S3/c1-13(24)20-15-3-7-17(8-4-15)31(26,27)22-19-23(11-12-30-19)32(28,29)18-9-5-16(6-10-18)21-14(2)25/h3-10H,11-12H2,1-2H3,(H,20,24)(H,21,25)
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n/an/a 311n/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/Q27D2SJC
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM41143
PNG
(2-[[5-[(1S)-1-amino-2-phenyl-ethyl]-1,3,4-oxadiazo...)
Show SMILES CCN(CC)C(=O)CSc1nnc(o1)[C@@H](N)Cc1ccccc1
Show InChI InChI=1S/C16H22N4O2S/c1-3-20(4-2)14(21)11-23-16-19-18-15(22-16)13(17)10-12-8-6-5-7-9-12/h5-9,13H,3-4,10-11,17H2,1-2H3/t13-/m0/s1
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n/an/a 509n/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/Q27D2SJC
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM41169
PNG
(MLS000096134 | N-[2-(1-azepanyl)ethyl]-3-[(4-methy...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NCCC(=O)NCCN1CCCCCC1
Show InChI InChI=1S/C18H29N3O3S/c1-16-6-8-17(9-7-16)25(23,24)20-11-10-18(22)19-12-15-21-13-4-2-3-5-14-21/h6-9,20H,2-5,10-15H2,1H3,(H,19,22)
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n/an/a 545n/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/Q27D2SJC
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM35521
PNG
(2-(2-furoylamino)acetic acid [2-keto-2-(4-methoxyp...)
Show SMILES COc1ccc(cc1)C(=O)C(OC(=O)CNC(=O)c1ccco1)c1ccccc1
Show InChI InChI=1S/C22H19NO6/c1-27-17-11-9-15(10-12-17)20(25)21(16-6-3-2-4-7-16)29-19(24)14-23-22(26)18-8-5-13-28-18/h2-13,21H,14H2,1H3,(H,23,26)
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n/an/a 662n/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/Q27D2SJC
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM41159
PNG
(MLS000046447 | N-(3-azepan-1-ylpropyl)-3-[3-(4-chl...)
Show SMILES Clc1ccc(cc1)-c1ccc(=O)n(CCC(=O)NCCCN2CCCCCC2)n1
Show InChI InChI=1S/C22H29ClN4O2/c23-19-8-6-18(7-9-19)20-10-11-22(29)27(25-20)17-12-21(28)24-13-5-16-26-14-3-1-2-4-15-26/h6-11H,1-5,12-17H2,(H,24,28)
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n/an/a 733n/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/Q27D2SJC
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM41165
PNG
(MLS000094118 | N-[2-(1-azepanyl)ethyl]-2-[(2-methy...)
Show SMILES Cc1nc2ccc(cc2s1)S(=O)(=O)NCC(=O)NCCN1CCCCCC1
Show InChI InChI=1S/C18H26N4O3S2/c1-14-21-16-7-6-15(12-17(16)26-14)27(24,25)20-13-18(23)19-8-11-22-9-4-2-3-5-10-22/h6-7,12,20H,2-5,8-11,13H2,1H3,(H,19,23)
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n/an/a 1.32E+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/Q27D2SJC
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM35499
PNG
((2-oxidanylidene-1,2-diphenyl-ethyl) 2-(furan-2-yl...)
Show SMILES O=C(CNC(=O)c1ccco1)OC(C(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C21H17NO5/c23-18(14-22-21(25)17-12-7-13-26-17)27-20(16-10-5-2-6-11-16)19(24)15-8-3-1-4-9-15/h1-13,20H,14H2,(H,22,25)
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n/an/a 1.35E+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/Q27D2SJC
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM40981
PNG
(MLS000061006 | N-(2,5-dimethoxyphenyl)-1-phenyl-me...)
Show SMILES COc1ccc(OC)c(NS(=O)(=O)Cc2ccccc2)c1
Show InChI InChI=1S/C15H17NO4S/c1-19-13-8-9-15(20-2)14(10-13)16-21(17,18)11-12-6-4-3-5-7-12/h3-10,16H,11H2,1-2H3
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n/an/a 1.49E+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/Q27D2SJC
More data for this
Ligand-Target Pair
Procathepsin L


(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 1.58E+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/Q27D2SJC
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM41179
PNG
(MLS000119698 | N-[3-(3,4-dihydro-1H-isoquinolin-2-...)
Show SMILES O=C(NCCCN1CCc2ccccc2C1)C1CCN(CC1)c1nnc(s1)-n1cccc1
Show InChI InChI=1S/C24H30N6OS/c31-22(25-11-5-12-28-15-8-19-6-1-2-7-21(19)18-28)20-9-16-30(17-10-20)24-27-26-23(32-24)29-13-3-4-14-29/h1-4,6-7,13-14,20H,5,8-12,15-18H2,(H,25,31)
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n/an/a 1.66E+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/Q27D2SJC
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM34189
PNG
(MLS000119701 | N-[4-[(4-methyl-1-piperidinyl)methy...)
Show SMILES CC1CCN(Cc2ccc(NC(=O)C3CCN(CC3)c3nnc(s3)-n3cccc3)cc2)CC1
Show InChI InChI=1S/C25H32N6OS/c1-19-8-14-29(15-9-19)18-20-4-6-22(7-5-20)26-23(32)21-10-16-31(17-11-21)25-28-27-24(33-25)30-12-2-3-13-30/h2-7,12-13,19,21H,8-11,14-18H2,1H3,(H,26,32)
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n/an/a 1.79E+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/Q27D2SJC
More data for this
Ligand-Target Pair
Procathepsin L


(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 1.87E+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/Q27D2SJC
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM41161
PNG
(MLS000087744 | N-methyl-3-methylene-1-phenyl-4-pen...)
Show SMILES CNC(CC(=C)C=C)c1ccccc1
Show InChI InChI=1S/C13H17N/c1-4-11(2)10-13(14-3)12-8-6-5-7-9-12/h4-9,13-14H,1-2,10H2,3H3
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n/an/a 1.99E+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/Q27D2SJC
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM40309
PNG
(MLS000046765 | N-(3-azepan-1-ylpropyl)-5-{[(2-fluo...)
Show SMILES Fc1ccccc1CS(=O)(=O)Cc1ccc(o1)C(=O)NCCCN1CCCCCC1
Show InChI InChI=1S/C22H29FN2O4S/c23-20-9-4-3-8-18(20)16-30(27,28)17-19-10-11-21(29-19)22(26)24-12-7-15-25-13-5-1-2-6-14-25/h3-4,8-11H,1-2,5-7,12-17H2,(H,24,26)
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n/an/a 2.37E+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/Q27D2SJC
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM41145
PNG
(MLS000082576 | SMR000046044 | cid_665065)
Show SMILES CSc1nc(N2CCN(CCO)CC2)c2sc3nc(c4CCCc4c3c2n1)-c1ccco1
Show InChI InChI=1S/C23H25N5O2S2/c1-31-23-25-19-17-14-4-2-5-15(14)18(16-6-3-13-30-16)24-22(17)32-20(19)21(26-23)28-9-7-27(8-10-28)11-12-29/h3,6,13,29H,2,4-5,7-12H2,1H3
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n/an/a 2.82E+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/Q27D2SJC
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM41100
PNG
(2-[cyano-[4-(dimethylamino)-6-(methylthio)-1,3,5-t...)
Show SMILES CCOC(=O)C(N(C#N)c1nc(SC)nc(n1)N(C)C)C(=O)OCC
Show InChI InChI=1S/C14H20N6O4S/c1-6-23-10(21)9(11(22)24-7-2)20(8-15)13-16-12(19(3)4)17-14(18-13)25-5/h9H,6-7H2,1-5H3
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n/an/a 2.82E+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/Q27D2SJC
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM41149
PNG
(1-methyl-4-[6-[4-[(E)-2-phenylethenyl]sulfonylpipe...)
Show SMILES CN1CCN(CC1)S(=O)(=O)c1ccc(nc1)N1CCN(CC1)S(=O)(=O)\C=C\c1ccccc1
Show InChI InChI=1S/C22H29N5O4S2/c1-24-10-14-27(15-11-24)33(30,31)21-7-8-22(23-19-21)25-12-16-26(17-13-25)32(28,29)18-9-20-5-3-2-4-6-20/h2-9,18-19H,10-17H2,1H3/b18-9+
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n/an/a 2.98E+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/Q27D2SJC
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM41164
PNG
(MLS000047299 | N-[1-(2-furyl)-3-indolin-1-yl-3-ket...)
Show SMILES COc1ccc(cc1)S(=O)(=O)NC(CC(=O)N1CCc2ccccc12)c1ccco1
Show InChI InChI=1S/C22H22N2O5S/c1-28-17-8-10-18(11-9-17)30(26,27)23-19(21-7-4-14-29-21)15-22(25)24-13-12-16-5-2-3-6-20(16)24/h2-11,14,19,23H,12-13,15H2,1H3
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n/an/a 3.15E+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/Q27D2SJC
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM33524
PNG
(MLS000041935 | N-[(1R)-2-methyl-1-[5-(3-methylbenz...)
Show SMILES CCC(C)[C@@H](NC(=O)OC(C)(C)C)c1nnc(o1)S(=O)(=O)Cc1cccc(C)c1
Show InChI InChI=1S/C20H29N3O5S/c1-7-14(3)16(21-18(24)28-20(4,5)6)17-22-23-19(27-17)29(25,26)12-15-10-8-9-13(2)11-15/h8-11,14,16H,7,12H2,1-6H3,(H,21,24)/t14?,16-/m1/s1
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n/an/a 3.31E+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/Q27D2SJC
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM35510
PNG
(2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-benzimidazol...)
Show SMILES CCCCOc1ccccc1NC(=O)Cn1c(nc2ccccc12)-c1nonc1N
Show InChI InChI=1S/C21H22N6O3/c1-2-3-12-29-17-11-7-5-9-15(17)23-18(28)13-27-16-10-6-4-8-14(16)24-21(27)19-20(22)26-30-25-19/h4-11H,2-3,12-13H2,1H3,(H2,22,26)(H,23,28)
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n/an/a 4.04E+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/Q27D2SJC
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM41144
PNG
((1S)-1-[5-[(3-fluorophenyl)methylsulfonyl]-1,3,4-o...)
Show SMILES CC(C)C[C@H](N)c1nnc(o1)S(=O)(=O)Cc1cccc(F)c1
Show InChI InChI=1S/C14H18FN3O3S/c1-9(2)6-12(16)13-17-18-14(21-13)22(19,20)8-10-4-3-5-11(15)7-10/h3-5,7,9,12H,6,8,16H2,1-2H3/t12-/m0/s1
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n/an/a 4.57E+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/Q27D2SJC
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM41184
PNG
(2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyrid...)
Show SMILES CC(Sc1ccc2nnc(-c3ccc(F)cc3)n2n1)C(O)=O
Show InChI InChI=1S/C14H11FN4O2S/c1-8(14(20)21)22-12-7-6-11-16-17-13(19(11)18-12)9-2-4-10(15)5-3-9/h2-8H,1H3,(H,20,21)
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n/an/a 4.91E+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/Q27D2SJC
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM41152
PNG
(2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-...)
Show SMILES CC(N(C)C)c1nnc(SCC(=O)NC(=O)NCc2ccco2)n1-c1ccc(Cl)cc1
Show InChI InChI=1S/C20H23ClN6O3S/c1-13(26(2)3)18-24-25-20(27(18)15-8-6-14(21)7-9-15)31-12-17(28)23-19(29)22-11-16-5-4-10-30-16/h4-10,13H,11-12H2,1-3H3,(H2,22,23,28,29)
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n/an/a 4.93E+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/Q27D2SJC
More data for this
Ligand-Target Pair
Procathepsin L


(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 5.32E+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/Q27D2SJC
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM35515
PNG
(2-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-benzimid...)
Show SMILES COC(=O)c1ccccc1NC(=O)Cn1c(nc2ccccc12)-c1nonc1N
Show InChI InChI=1S/C19H16N6O4/c1-28-19(27)11-6-2-3-7-12(11)21-15(26)10-25-14-9-5-4-8-13(14)22-18(25)16-17(20)24-29-23-16/h2-9H,10H2,1H3,(H2,20,24)(H,21,26)
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n/an/a 5.76E+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/Q27D2SJC
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM41151
PNG
(MLS000055134 | N-[[5-(2-bromophenyl)-1,3,4-oxadiaz...)
Show SMILES Fc1ccccc1S(=O)(=O)N(Cc1ccco1)Cc1nnc(o1)-c1ccccc1Br
Show InChI InChI=1S/C20H15BrFN3O4S/c21-16-8-2-1-7-15(16)20-24-23-19(29-20)13-25(12-14-6-5-11-28-14)30(26,27)18-10-4-3-9-17(18)22/h1-11H,12-13H2
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n/an/a 5.86E+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/Q27D2SJC
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM40634
PNG
(MLS000093875 | N-[3-(4-benzylpiperazin-1-yl)propyl...)
Show SMILES O=C(NCCCN1CCN(Cc2ccccc2)CC1)C1CCN(CC1)c1nnc(s1)-n1cccc1
Show InChI InChI=1S/C26H35N7OS/c34-24(23-9-15-33(16-10-23)26-29-28-25(35-26)32-13-4-5-14-32)27-11-6-12-30-17-19-31(20-18-30)21-22-7-2-1-3-8-22/h1-5,7-8,13-14,23H,6,9-12,15-21H2,(H,27,34)
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n/an/a 7.16E+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/Q27D2SJC
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM40658
PNG
(2-(3,4-dimethylphenoxy)-N-(4-pyrrolidin-1-ylphenyl...)
Show SMILES Cc1ccc(OCC(=O)Nc2ccc(cc2)N2CCCC2)cc1C
Show InChI InChI=1S/C20H24N2O2/c1-15-5-10-19(13-16(15)2)24-14-20(23)21-17-6-8-18(9-7-17)22-11-3-4-12-22/h5-10,13H,3-4,11-12,14H2,1-2H3,(H,21,23)
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n/an/a 8.57E+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/Q27D2SJC
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM41178
PNG
(5-[(E)-2-(dimethylamino)ethenyl]-N-[3-[4-(4-methox...)
Show SMILES COc1ccc(cc1)N1CCN(CCCNS(=O)(=O)c2c(C)noc2\C=C\N(C)C)CC1
Show InChI InChI=1S/C22H33N5O4S/c1-18-22(21(31-24-18)10-13-25(2)3)32(28,29)23-11-5-12-26-14-16-27(17-15-26)19-6-8-20(30-4)9-7-19/h6-10,13,23H,5,11-12,14-17H2,1-4H3/b13-10+
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n/an/a 1.29E+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/Q27D2SJC
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM31751
PNG
(3-[(2-chlorobenzyl)thio]-5,6-bis(2-furyl)-1,2,4-tr...)
Show SMILES Clc1ccccc1CSc1nnc(-c2ccco2)c(n1)-c1ccco1
Show InChI InChI=1S/C18H12ClN3O2S/c19-13-6-2-1-5-12(13)11-25-18-20-16(14-7-3-9-23-14)17(21-22-18)15-8-4-10-24-15/h1-10H,11H2
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n/an/a 1.59E+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/Q27D2SJC
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM35524
PNG
(4-[1-(2-ethenoxyethyl)-2-benzimidazolyl]-1,2,5-oxa...)
Show SMILES Nc1nonc1-c1nc2ccccc2n1CCOC=C
Show InChI InChI=1S/C13H13N5O2/c1-2-19-8-7-18-10-6-4-3-5-9(10)15-13(18)11-12(14)17-20-16-11/h2-6H,1,7-8H2,(H2,14,17)
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n/an/a 1.73E+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/Q27D2SJC
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM41147
PNG
(2-(2-fluorophenyl)-N-[(1-methyl-2-pyrrolyl)methyl]...)
Show SMILES Cn1cccc1CNCCc1ccccc1F
Show InChI InChI=1S/C14H17FN2/c1-17-10-4-6-13(17)11-16-9-8-12-5-2-3-7-14(12)15/h2-7,10,16H,8-9,11H2,1H3
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n/an/a 2.09E+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/Q27D2SJC
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM41175
PNG
(MLS000118861 | N-[3-(1-azepanyl)propyl]-2-(3-oxo-4...)
Show SMILES O=C(CC1Oc2ccccc2NC1=O)NCCCN1CCCCCC1
Show InChI InChI=1S/C19H27N3O3/c23-18(20-10-7-13-22-11-5-1-2-6-12-22)14-17-19(24)21-15-8-3-4-9-16(15)25-17/h3-4,8-9,17H,1-2,5-7,10-14H2,(H,20,23)(H,21,24)
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n/an/a 2.26E+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/Q27D2SJC
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM41125
PNG
(2-(3,5-Dioxo-4-aza-tricyclo[5.2.1.0*2,6*]dec-8-en-...)
Show SMILES [H]C12CC([H])(C=C1)C1C2C(=O)N(C(Cc2ccccc2)C(=O)NCc2ccco2)C1=O |c:5,TLB:29:7:2:5.6,THB:9:8:2:5.6|
Show InChI InChI=1S/C23H22N2O4/c26-21(24-13-17-7-4-10-29-17)18(11-14-5-2-1-3-6-14)25-22(27)19-15-8-9-16(12-15)20(19)23(25)28/h1-10,15-16,18-20H,11-13H2,(H,24,26)
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n/an/a 2.35E+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/Q27D2SJC
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM41189
PNG
(4-(methanesulfonamido)-N-p-phenetyl-benzenesulfona...)
Show SMILES CCOc1ccc(NS(=O)(=O)c2ccc(NS(C)(=O)=O)cc2)cc1
Show InChI InChI=1S/C15H18N2O5S2/c1-3-22-14-8-4-13(5-9-14)17-24(20,21)15-10-6-12(7-11-15)16-23(2,18)19/h4-11,16-17H,3H2,1-2H3
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n/an/a 2.70E+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/Q27D2SJC
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM41182
PNG
((4-piperonylpiperazino)-[1-(5-pyrrol-1-yl-1,3,4-th...)
Show SMILES O=C(C1CCN(CC1)c1nnc(s1)-n1cccc1)N1CCN(Cc2ccc3OCOc3c2)CC1
Show InChI InChI=1S/C24H28N6O3S/c31-22(19-5-9-30(10-6-19)24-26-25-23(34-24)29-7-1-2-8-29)28-13-11-27(12-14-28)16-18-3-4-20-21(15-18)33-17-32-20/h1-4,7-8,15,19H,5-6,9-14,16-17H2
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n/an/a 2.77E+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/Q27D2SJC
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM41162
PNG
(1-keto-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-...)
Show SMILES COc1ccc(cc1)C1C(C(=O)NCc2ccccn2)c2cc(OC)c(OC)cc2C(=O)N1C
Show InChI InChI=1S/C26H27N3O5/c1-29-24(16-8-10-18(32-2)11-9-16)23(25(30)28-15-17-7-5-6-12-27-17)19-13-21(33-3)22(34-4)14-20(19)26(29)31/h5-14,23-24H,15H2,1-4H3,(H,28,30)
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n/an/a 2.97E+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/Q27D2SJC
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM35507
PNG
(4-[1-(3-methoxybenzyl)-1H-benzimidazol-2-yl]-1,2,5...)
Show SMILES COc1cccc(Cn2c(nc3ccccc23)-c2nonc2N)c1
Show InChI InChI=1S/C17H15N5O2/c1-23-12-6-4-5-11(9-12)10-22-14-8-3-2-7-13(14)19-17(22)15-16(18)21-24-20-15/h2-9H,10H2,1H3,(H2,18,21)
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n/an/a 3.12E+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/Q27D2SJC
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM34512
PNG
(2-(4,6-dimethyl-3-oxidanylidene-[1,2]thiazolo[5,4-...)
Show SMILES Cc1cc(C)c2c(n1)sn(CC(=O)NCCCN1CCN(CC1)c1ccccc1F)c2=O
Show InChI InChI=1S/C23H28FN5O2S/c1-16-14-17(2)26-22-21(16)23(31)29(32-22)15-20(30)25-8-5-9-27-10-12-28(13-11-27)19-7-4-3-6-18(19)24/h3-4,6-7,14H,5,8-13,15H2,1-2H3,(H,25,30)
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n/an/a 3.19E+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/Q27D2SJC
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM41176
PNG
(MLS000117579 | N-[2-(1-azepanyl)ethyl]-5-[(2-metho...)
Show SMILES COc1ccccc1S(=O)(=O)Cc1ccc(o1)C(=O)NCCN1CCCCCC1
Show InChI InChI=1S/C21H28N2O5S/c1-27-18-8-4-5-9-20(18)29(25,26)16-17-10-11-19(28-17)21(24)22-12-15-23-13-6-2-3-7-14-23/h4-5,8-11H,2-3,6-7,12-16H2,1H3,(H,22,24)
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n/an/a 3.24E+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/Q27D2SJC
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM41133
PNG
((4,6-dimethylpyrimidin-2-yl)-(7-methoxy-4-methyl-q...)
Show SMILES COc1ccc2c(C)nc(Nc3nc(C)cc(C)n3)nc2c1
Show InChI InChI=1S/C16H17N5O/c1-9-7-10(2)18-15(17-9)21-16-19-11(3)13-6-5-12(22-4)8-14(13)20-16/h5-8H,1-4H3,(H,17,18,19,20,21)
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n/an/a 3.63E+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/Q27D2SJC
More data for this
Ligand-Target Pair
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