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Compile Data Set for Download or QSAR

Found 102 hits of Enz. Inhib. data with enzyme = 'Cathepsin (B and K)' and Substrate = 'to-be-curated'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cathepsin (B and K)


(Homo sapiens)
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
PDB
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n/an/a 46.1n/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/Q2C53J7N
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
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 71n/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/Q2C53J7N
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
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 72.2n/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/Q2C53J7N
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM32784
PNG
(2-thiophenecarboxylic acid [5-amino-1-(benzenesulf...)
Show SMILES Nc1cc(OC(=O)c2cccs2)nn1S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C14H11N3O4S2/c15-12-9-13(21-14(18)11-7-4-8-22-11)16-17(12)23(19,20)10-5-2-1-3-6-10/h1-9H,15H2
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n/an/a 247n/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/Q2C53J7N
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM32783
PNG
(2-thiophenecarboxylic acid [5-amino-1-(4-fluorophe...)
Show SMILES Nc1cc(OC(=O)c2cccs2)nn1S(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C14H10FN3O4S2/c15-9-3-5-10(6-4-9)24(20,21)18-12(16)8-13(17-18)22-14(19)11-2-1-7-23-11/h1-8H,16H2
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n/an/a 435n/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/Q2C53J7N
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM32784
PNG
(2-thiophenecarboxylic acid [5-amino-1-(benzenesulf...)
Show SMILES Nc1cc(OC(=O)c2cccs2)nn1S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C14H11N3O4S2/c15-12-9-13(21-14(18)11-7-4-8-22-11)16-17(12)23(19,20)10-5-2-1-3-6-10/h1-9H,15H2
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n/an/a 657n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Human liver cathepsin B (EC 3.4.22.1) is a lysosomal cysteine protease. There has been a recent resurgence of interest in cathepsin B due to research...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q28P5XWQ
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM35509
PNG
(2-thiophenecarboxylic acid [5-amino-1-(4-methoxyph...)
Show SMILES COc1ccc(cc1)S(=O)(=O)n1nc(OC(=O)c2cccs2)cc1N
Show InChI InChI=1S/C15H13N3O5S2/c1-22-10-4-6-11(7-5-10)25(20,21)18-13(16)9-14(17-18)23-15(19)12-3-2-8-24-12/h2-9H,16H2,1H3
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n/an/a 692n/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/Q2C53J7N
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
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 845n/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/Q2C53J7N
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM32761
PNG
(2-furancarboxylic acid [5-amino-1-(4-methoxyphenyl...)
Show SMILES COc1ccc(cc1)S(=O)(=O)n1nc(OC(=O)c2ccco2)cc1N
Show InChI InChI=1S/C15H13N3O6S/c1-22-10-4-6-11(7-5-10)25(20,21)18-13(16)9-14(17-18)24-15(19)12-3-2-8-23-12/h2-9H,16H2,1H3
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n/an/a 924n/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/Q2C53J7N
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM35509
PNG
(2-thiophenecarboxylic acid [5-amino-1-(4-methoxyph...)
Show SMILES COc1ccc(cc1)S(=O)(=O)n1nc(OC(=O)c2cccs2)cc1N
Show InChI InChI=1S/C15H13N3O5S2/c1-22-10-4-6-11(7-5-10)25(20,21)18-13(16)9-14(17-18)23-15(19)12-3-2-8-24-12/h2-9H,16H2,1H3
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n/an/a 945n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Human liver cathepsin B (EC 3.4.22.1) is a lysosomal cysteine protease. There has been a recent resurgence of interest in cathepsin B due to research...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q28P5XWQ
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM35502
PNG
(1,3-dimethyl-5-phenyl-6-(1,2,4-triazol-4-yl)pyrrol...)
Show SMILES Cn1c2cn(c(-c3ccccc3)c2c(=O)n(C)c1=O)-n1cnnc1
Show InChI InChI=1S/C16H14N6O2/c1-19-12-8-22(21-9-17-18-10-21)14(11-6-4-3-5-7-11)13(12)15(23)20(2)16(19)24/h3-10H,1-2H3
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n/an/a 1.19E+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/Q2C53J7N
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM32756
PNG
(2-furancarboxylic acid [5-amino-1-(4-fluorophenyl)...)
Show SMILES Nc1cc(OC(=O)c2ccco2)nn1S(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C14H10FN3O5S/c15-9-3-5-10(6-4-9)24(20,21)18-12(16)8-13(17-18)23-14(19)11-2-1-7-22-11/h1-8H,16H2
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n/an/a 1.26E+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/Q2C53J7N
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM34163
PNG
(3-Amino-7-benzyl-1-thioxo-5,6,7,8-tetrahydro-1H-th...)
Show SMILES Nc1sc(=S)c2CN(Cc3ccccc3)CCc2c1C#N
Show InChI InChI=1S/C16H15N3S2/c17-8-13-12-6-7-19(9-11-4-2-1-3-5-11)10-14(12)16(20)21-15(13)18/h1-5H,6-7,9-10,18H2
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n/an/a 1.64E+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/Q2C53J7N
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM32783
PNG
(2-thiophenecarboxylic acid [5-amino-1-(4-fluorophe...)
Show SMILES Nc1cc(OC(=O)c2cccs2)nn1S(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C14H10FN3O4S2/c15-9-3-5-10(6-4-9)24(20,21)18-12(16)8-13(17-18)22-14(19)11-2-1-7-23-11/h1-8H,16H2
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n/an/a 1.67E+3n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Human liver cathepsin B (EC 3.4.22.1) is a lysosomal cysteine protease. There has been a recent resurgence of interest in cathepsin B due to research...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q28P5XWQ
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM32665
PNG
(2-furancarboxylic acid [5-amino-1-(4-methylphenyl)...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)n1nc(OC(=O)c2ccco2)cc1N
Show InChI InChI=1S/C15H13N3O5S/c1-10-4-6-11(7-5-10)24(20,21)18-13(16)9-14(17-18)23-15(19)12-3-2-8-22-12/h2-9H,16H2,1H3
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n/an/a 1.75E+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/Q2C53J7N
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM32755
PNG
(2-thiophenecarboxylic acid [5-amino-1-(4-methylphe...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)n1nc(OC(=O)c2cccs2)cc1N
Show InChI InChI=1S/C15H13N3O4S2/c1-10-4-6-11(7-5-10)24(20,21)18-13(16)9-14(17-18)22-15(19)12-3-2-8-23-12/h2-9H,16H2,1H3
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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/Q2C53J7N
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
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 2.09E+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/Q2C53J7N
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM35489
PNG
(1-Acetyl-3-(3,4-dichloro-5-oxo-2,5-dihydro-furan-2...)
Show SMILES CC(=O)NC(=O)NC1OC(=O)C(Cl)=C1Cl
Show InChI InChI=1S/C7H6Cl2N2O4/c1-2(12)10-7(14)11-5-3(8)4(9)6(13)15-5/h5H,1H3,(H2,10,11,12,14)
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n/an/a 2.12E+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/Q2C53J7N
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM35497
PNG
(2-[[5,6-bis(2-furanyl)-1,2,4-triazin-3-yl]thio]-N-...)
Show SMILES O=C(CSc1nnc(-c2ccco2)c(n1)-c1ccco1)Nc1ccccc1
Show InChI InChI=1S/C19H14N4O3S/c24-16(20-13-6-2-1-3-7-13)12-27-19-21-17(14-8-4-10-25-14)18(22-23-19)15-9-5-11-26-15/h1-11H,12H2,(H,20,24)
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n/an/a 2.25E+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/Q2C53J7N
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM32756
PNG
(2-furancarboxylic acid [5-amino-1-(4-fluorophenyl)...)
Show SMILES Nc1cc(OC(=O)c2ccco2)nn1S(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C14H10FN3O5S/c15-9-3-5-10(6-4-9)24(20,21)18-12(16)8-13(17-18)23-14(19)11-2-1-7-22-11/h1-8H,16H2
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n/an/a 2.77E+3n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Human liver cathepsin B (EC 3.4.22.1) is a lysosomal cysteine protease. There has been a recent resurgence of interest in cathepsin B due to research...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q28P5XWQ
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM37851
PNG
(4-methyl-2-thiophenecarboxylic acid [5-amino-1-(be...)
Show SMILES Cc1csc(c1)C(=O)Oc1cc(N)n(n1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C15H13N3O4S2/c1-10-7-12(23-9-10)15(19)22-14-8-13(16)18(17-14)24(20,21)11-5-3-2-4-6-11/h2-9H,16H2,1H3
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n/an/a 2.82E+3n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Human liver cathepsin B (EC 3.4.22.1) is a lysosomal cysteine protease. There has been a recent resurgence of interest in cathepsin B due to research...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q28P5XWQ
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM32755
PNG
(2-thiophenecarboxylic acid [5-amino-1-(4-methylphe...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)n1nc(OC(=O)c2cccs2)cc1N
Show InChI InChI=1S/C15H13N3O4S2/c1-10-4-6-11(7-5-10)24(20,21)18-13(16)9-14(17-18)22-15(19)12-3-2-8-23-12/h2-9H,16H2,1H3
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n/an/a 2.83E+3n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Human liver cathepsin B (EC 3.4.22.1) is a lysosomal cysteine protease. There has been a recent resurgence of interest in cathepsin B due to research...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q28P5XWQ
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM32665
PNG
(2-furancarboxylic acid [5-amino-1-(4-methylphenyl)...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)n1nc(OC(=O)c2ccco2)cc1N
Show InChI InChI=1S/C15H13N3O5S/c1-10-4-6-11(7-5-10)24(20,21)18-13(16)9-14(17-18)23-15(19)12-3-2-8-22-12/h2-9H,16H2,1H3
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n/an/a 3.04E+3n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Human liver cathepsin B (EC 3.4.22.1) is a lysosomal cysteine protease. There has been a recent resurgence of interest in cathepsin B due to research...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q28P5XWQ
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM32061
PNG
(1,8-bis(azanyl)-3,6-dipyrrolidin-1-yl-2,7-naphthyr...)
Show SMILES Nc1nc(cc2c(C#N)c(nc(N)c12)N1CCCC1)N1CCCC1
Show InChI InChI=1S/C17H21N7/c18-10-12-11-9-13(23-5-1-2-6-23)21-15(19)14(11)16(20)22-17(12)24-7-3-4-8-24/h9H,1-8H2,(H2,19,21)(H2,20,22)
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n/an/a 3.17E+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/Q2C53J7N
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM37864
PNG
(2-thiophenecarboxylic acid [1-(4-methoxyphenyl)sul...)
Show SMILES COc1ccc(cc1)S(=O)(=O)n1nc(OC(=O)c2cccs2)cc1NC(=O)c1cccs1
Show InChI InChI=1S/C20H15N3O6S3/c1-28-13-6-8-14(9-7-13)32(26,27)23-17(21-19(24)15-4-2-10-30-15)12-18(22-23)29-20(25)16-5-3-11-31-16/h2-12H,1H3,(H,21,24)
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n/an/a 3.23E+3n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Human liver cathepsin B (EC 3.4.22.1) is a lysosomal cysteine protease. There has been a recent resurgence of interest in cathepsin B due to research...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q28P5XWQ
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM35500
PNG
(2-(4-chlorophenyl)sulfonyl-4,5-dimethyl-3,6-dihydr...)
Show SMILES CC1=C(C)CS(=O)N(C1)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C12H14ClNO3S2/c1-9-7-14(18(15)8-10(9)2)19(16,17)12-5-3-11(13)4-6-12/h3-6H,7-8H2,1-2H3
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n/an/a 4.17E+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/Q2C53J7N
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM35487
PNG
(2-thiophenecarboxylic acid [2-oxo-1-(2-pyridinyl)-...)
Show SMILES O=C(NCc1cccs1)C(OC(=O)c1cccs1)c1ccccn1
Show InChI InChI=1S/C17H14N2O3S2/c20-16(19-11-12-5-3-9-23-12)15(13-6-1-2-8-18-13)22-17(21)14-7-4-10-24-14/h1-10,15H,11H2,(H,19,20)
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n/an/a 6.36E+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/Q2C53J7N
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM41099
PNG
(MLS000071224 | SMR000039022 | [(5-cyano-3,3-dimeth...)
Show SMILES COC(=O)Sc1nc(N2CCOCC2)c2COC(C)(C)Cc2c1C#N
Show InChI InChI=1S/C17H21N3O4S/c1-17(2)8-11-12(9-18)15(25-16(21)22-3)19-14(13(11)10-24-17)20-4-6-23-7-5-20/h4-8,10H2,1-3H3
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n/an/a 6.71E+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/Q2C53J7N
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM32787
PNG
(1-[2-(ethylthio)benzoyl]-1H-1,2,3-benzotriazole | ...)
Show SMILES CCSc1ccccc1C(=O)n1nnc2ccccc12
Show InChI InChI=1S/C15H13N3OS/c1-2-20-14-10-6-3-7-11(14)15(19)18-13-9-5-4-8-12(13)16-17-18/h3-10H,2H2,1H3
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n/an/a 7.11E+3n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2C53J7N
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM35513
PNG
((1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl N-2...)
Show SMILES O=C(CNC(=O)c1ccco1)OCN1C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C16H12N2O6/c19-13(8-17-14(20)12-6-3-7-23-12)24-9-18-15(21)10-4-1-2-5-11(10)16(18)22/h1-7H,8-9H2,(H,17,20)
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n/an/a 8.56E+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/Q2C53J7N
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM32766
PNG
(MLS000027597 | SMR000039734 | [4-[(2-methoxyphenyl...)
Show SMILES COc1ccccc1\N=C\c1nc(oc1OC(C)=O)-c1ccccc1
Show InChI InChI=1S/C19H16N2O4/c1-13(22)24-19-16(12-20-15-10-6-7-11-17(15)23-2)21-18(25-19)14-8-4-3-5-9-14/h3-12H,1-2H3/b20-12+
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n/an/a 8.93E+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/Q2C53J7N
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM34323
PNG
(MLS000081951 | N-(2-besyl-3,6-dihydrothiazin-1-yli...)
Show SMILES O=S(=O)(NS1=CC=CCN1S(=O)(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C16H16N2O4S3/c19-24(20,15-9-3-1-4-10-15)17-23-14-8-7-13-18(23)25(21,22)16-11-5-2-6-12-16/h1-12,14,17H,13H2
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n/an/a 9.39E+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/Q2C53J7N
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM35491
PNG
(Benzoic acid 5-amino-1-(4-methoxy-benzenesulfonyl)...)
Show SMILES COc1ccc(cc1)S(=O)(=O)n1nc(OC(=O)c2ccccc2)cc1N
Show InChI InChI=1S/C17H15N3O5S/c1-24-13-7-9-14(10-8-13)26(22,23)20-15(18)11-16(19-20)25-17(21)12-5-3-2-4-6-12/h2-11H,18H2,1H3
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n/an/a 9.56E+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/Q2C53J7N
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM35494
PNG
((4-methoxyphenyl)-(5-oxido-4-p-anisoyl-furazan-5-i...)
Show SMILES COc1ccc(cc1)C(=O)c1n[o+]n([O-])c1C(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C18H14N2O6/c1-24-13-7-3-11(4-8-13)17(21)15-16(20(23)26-19-15)18(22)12-5-9-14(25-2)10-6-12/h3-10H,1-2H3
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n/an/a 1.15E+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/Q2C53J7N
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM35486
PNG
(4-Methyl-benzoic acid 5-amino-1-(4-methoxy-benzene...)
Show SMILES COc1ccc(cc1)S(=O)(=O)n1nc(OC(=O)c2ccc(C)cc2)cc1N
Show InChI InChI=1S/C18H17N3O5S/c1-12-3-5-13(6-4-12)18(22)26-17-11-16(19)21(20-17)27(23,24)15-9-7-14(25-2)8-10-15/h3-11H,19H2,1-2H3
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n/an/a 1.23E+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/Q2C53J7N
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM35522
PNG
(2-spiro[5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-...)
Show SMILES Nc1nc2N=C3CCCCC3C3(CCCCC3)n2n1
Show InChI InChI=1S/C14H21N5/c15-12-17-13-16-11-7-3-2-6-10(11)14(19(13)18-12)8-4-1-5-9-14/h10H,1-9H2,(H2,15,18)
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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/Q2C53J7N
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM35514
PNG
(2-[cyano-(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazi...)
Show SMILES COc1nc(nc(n1)N1CCCC1)N(CC(N)=O)C#N
Show InChI InChI=1S/C11H15N7O2/c1-20-11-15-9(17-4-2-3-5-17)14-10(16-11)18(7-12)6-8(13)19/h2-6H2,1H3,(H2,13,19)
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n/an/a 1.42E+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/Q2C53J7N
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
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 1.83E+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/Q2C53J7N
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
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 1.97E+4n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2C53J7N
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM32868
PNG
((5-amino-1-methylsulfonylpyrazol-3-yl) thiophene-2...)
Show SMILES CS(=O)(=O)n1nc(OC(=O)c2cccs2)cc1N
Show InChI InChI=1S/C9H9N3O4S2/c1-18(14,15)12-7(10)5-8(11-12)16-9(13)6-3-2-4-17-6/h2-5H,10H2,1H3
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n/an/a 2.23E+4n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Human liver cathepsin B (EC 3.4.22.1) is a lysosomal cysteine protease. There has been a recent resurgence of interest in cathepsin B due to research...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q28P5XWQ
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
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 2.81E+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/Q2C53J7N
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM37861
PNG
(2-thiophenecarboxylic acid [1-(4-methylphenyl)sulf...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)n1ccc(OC(=O)c2cccs2)n1
Show InChI InChI=1S/C15H12N2O4S2/c1-11-4-6-12(7-5-11)23(19,20)17-9-8-14(16-17)21-15(18)13-3-2-10-22-13/h2-10H,1H3
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n/an/a 3.31E+4n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Human liver cathepsin B (EC 3.4.22.1) is a lysosomal cysteine protease. There has been a recent resurgence of interest in cathepsin B due to research...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q28P5XWQ
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM35490
PNG
(4-[1-(4-Fluoro-benzyl)-1H-benzoimidazol-2-yl]-fura...)
Show SMILES Nc1nonc1-c1nc2ccccc2n1Cc1ccc(F)cc1
Show InChI InChI=1S/C16H12FN5O/c17-11-7-5-10(6-8-11)9-22-13-4-2-1-3-12(13)19-16(22)14-15(18)21-23-20-14/h1-8H,9H2,(H2,18,21)
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n/an/a 3.39E+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/Q2C53J7N
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM35519
PNG
(4-[1-(5-methoxy-2-methylbenzyl)-1H-benzimidazol-2-...)
Show SMILES COc1ccc(C)c(Cn2c(nc3ccccc23)-c2nonc2N)c1
Show InChI InChI=1S/C18H17N5O2/c1-11-7-8-13(24-2)9-12(11)10-23-15-6-4-3-5-14(15)20-18(23)16-17(19)22-25-21-16/h3-9H,10H2,1-2H3,(H2,19,22)
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MMDB

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n/an/a 3.72E+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/Q2C53J7N
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM32768
PNG
(2-furancarboxylic acid [2-(2-furanyl)-4-(phenylimi...)
Show SMILES O=C(Oc1oc(nc1\C=N\c1ccccc1)-c1ccco1)c1ccco1
Show InChI InChI=1S/C19H12N2O5/c22-18(16-9-5-11-24-16)26-19-14(12-20-13-6-2-1-3-7-13)21-17(25-19)15-8-4-10-23-15/h1-12H/b20-12+
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n/an/a 3.85E+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/Q2C53J7N
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM41101
PNG
(MLS000027599 | SMR000039890 | [4-[(2-methoxyphenyl...)
Show SMILES CCC(=O)Oc1oc(nc1\C=N\c1ccccc1OC)-c1ccccc1
Show InChI InChI=1S/C20H18N2O4/c1-3-18(23)25-20-16(13-21-15-11-7-8-12-17(15)24-2)22-19(26-20)14-9-5-4-6-10-14/h4-13H,3H2,1-2H3/b21-13+
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n/an/a 4.00E+4n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2C53J7N
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM35488
PNG
(2-[2-(4-Amino-furazan-3-yl)-benzoimidazol-1-yl]-1-...)
Show SMILES Nc1nonc1-c1nc2ccccc2n1CC(=O)N1CCCCC1
Show InChI InChI=1S/C16H18N6O2/c17-15-14(19-24-20-15)16-18-11-6-2-3-7-12(11)22(16)10-13(23)21-8-4-1-5-9-21/h2-3,6-7H,1,4-5,8-10H2,(H2,17,20)
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n/an/a 4.46E+4n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2C53J7N
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM35511
PNG
(4-[1-(3-methoxy-4-methylbenzyl)-1H-benzimidazol-2-...)
Show SMILES COc1cc(Cn2c(nc3ccccc23)-c2nonc2N)ccc1C
Show InChI InChI=1S/C18H17N5O2/c1-11-7-8-12(9-15(11)24-2)10-23-14-6-4-3-5-13(14)20-18(23)16-17(19)22-25-21-16/h3-9H,10H2,1-2H3,(H2,19,22)
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n/an/a 4.48E+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/Q2C53J7N
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
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 4.60E+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/Q2C53J7N
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM35518
PNG
(2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-benzimidazol...)
Show SMILES Nc1nonc1-c1nc2ccccc2n1CC(=O)N1CCN(CC1)c1ccc(F)cc1
Show InChI InChI=1S/C21H20FN7O2/c22-14-5-7-15(8-6-14)27-9-11-28(12-10-27)18(30)13-29-17-4-2-1-3-16(17)24-21(29)19-20(23)26-31-25-19/h1-8H,9-13H2,(H2,23,26)
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n/an/a 4.62E+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/Q2C53J7N
More data for this
Ligand-Target Pair
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