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Compile Data Set for Download or QSAR

Found 56 hits of Enz. Inhib. data with enzyme = 'Cathepsin (B and K)' and Substrate = 'Z-Arg-Arg-AMC'   
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)
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
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 1.53n/an/an/an/a6.823



PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q25T3HTJ
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM35493
PNG
((2R,3R)-3-[[(1S)-1-(4-guanidinobutylcarbamoyl)-3-m...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1O[C@H]1C(O)=O)C(=O)NCCCCN=C(N)N
Show InChI InChI=1S/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19)/t9-,10+,11+/m0/s1
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n/an/a 12.3n/an/an/an/a6.823



PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q25T3HTJ
More data for this
Ligand-Target Pair
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
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n/an/a 47.3n/an/an/an/a6.823



PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q25T3HTJ
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 71.0n/an/an/an/a6.823



PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q25T3HTJ
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/a6.823



PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q25T3HTJ
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/a6.823



PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q25T3HTJ
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/a6.823



PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q25T3HTJ
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 844n/an/an/an/a6.823



PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q25T3HTJ
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/a6.823



PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q25T3HTJ
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 1.16E+3n/an/an/an/a6.823



PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q25T3HTJ
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/a6.823



PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q25T3HTJ
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/a6.823



PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q25T3HTJ
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/a6.823



PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q25T3HTJ
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/a6.823



PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q25T3HTJ
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/a6.823



PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q25T3HTJ
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/a6.823



PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q25T3HTJ
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/a6.823



PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q25T3HTJ
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/a6.823



PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q25T3HTJ
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 3.43E+3n/an/an/an/a6.823



PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q25T3HTJ
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/a6.823



PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q25T3HTJ
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/a6.823



PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q25T3HTJ
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/a6.823



PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q25T3HTJ
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/a6.823



PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q25T3HTJ
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/a6.823



PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q25T3HTJ
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/a6.823



PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q25T3HTJ
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 1.10E+4n/an/an/an/a6.823



PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q25T3HTJ
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/a6.823



PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q25T3HTJ
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/a6.823



PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q25T3HTJ
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/a6.823



PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q25T3HTJ
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/a6.823



PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q25T3HTJ
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM34182
PNG
(3-anilino-2H-isoquinolin-1-one | 3-anilinoisocarbo...)
Show SMILES O=c1[nH]c(Nc2ccccc2)cc2ccccc12
Show InChI InChI=1S/C15H12N2O/c18-15-13-9-5-4-6-11(13)10-14(17-15)16-12-7-2-1-3-8-12/h1-10H,(H2,16,17,18)
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n/an/a 1.76E+4n/an/an/an/a6.823



PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q25T3HTJ
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/a6.823



PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q25T3HTJ
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
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 1.90E+4n/an/an/an/a6.823



PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q25T3HTJ
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM35516
PNG
(4-(1-benzyl-1H-benzimidazol-2-yl)-1,2,5-oxadiazol-...)
Show SMILES Nc1nonc1-c1nc2ccccc2n1Cc1ccccc1
Show InChI InChI=1S/C16H13N5O/c17-15-14(19-22-20-15)16-18-12-8-4-5-9-13(12)21(16)10-11-6-2-1-3-7-11/h1-9H,10H2,(H2,17,20)
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n/an/a 2.24E+4n/an/an/an/a6.823



PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q25T3HTJ
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/a6.823



PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q25T3HTJ
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
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 2.97E+4n/an/an/an/a6.823



PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q25T3HTJ
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/a6.823



PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q25T3HTJ
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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n/an/a 3.72E+4n/an/an/an/a6.823



PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q25T3HTJ
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/a6.823



PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q25T3HTJ
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/a6.823



PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q25T3HTJ
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/a6.823



PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q25T3HTJ
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM35496
PNG
(4-[5-(4-methyl-1,2,5-oxadiazol-3-yl)-1H-1,2,4-tria...)
Show SMILES Cc1nonc1-c1nnc([nH]1)-c1nonc1N
Show InChI InChI=1S/C7H6N8O2/c1-2-3(13-16-12-2)6-9-7(11-10-6)4-5(8)15-17-14-4/h1H3,(H2,8,15)(H,9,10,11)
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n/an/a 4.59E+4n/an/an/an/a6.823



PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q25T3HTJ
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/a6.823



PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q25T3HTJ
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM35517
PNG
(4-(1H-benzimidazol-2-yl)-1,2,5-oxadiazol-3-amine |...)
Show SMILES Nc1nonc1-c1nc2ccccc2[nH]1
Show InChI InChI=1S/C9H7N5O/c10-8-7(13-15-14-8)9-11-5-3-1-2-4-6(5)12-9/h1-4H,(H2,10,14)(H,11,12)
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n/an/a 4.61E+4n/an/an/an/a6.823



PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q25T3HTJ
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/a6.823



PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q25T3HTJ
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM35523
PNG
(1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro...)
Show SMILES COc1cc2CC3N(C)CCc4cc(OC)c(OC)c(-c2cc1OC)c34
Show InChI InChI=1S/C21H25NO4/c1-22-7-6-12-9-18(25-4)21(26-5)20-14-11-17(24-3)16(23-2)10-13(14)8-15(22)19(12)20/h9-11,15H,6-8H2,1-5H3
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n/an/a>5.00E+4n/an/an/an/a6.823



PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q25T3HTJ
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
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>5.00E+4n/an/an/an/a6.823



PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q25T3HTJ
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
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>5.00E+4n/an/an/an/a6.823



PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q25T3HTJ
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM35508
PNG
(MLS000089518 | N-(3-chlorophenyl)-N-ethyl-2-(1-met...)
Show SMILES CCN(C(=O)COc1cc(=O)n(C)c2ccccc12)c1cccc(Cl)c1
Show InChI InChI=1S/C20H19ClN2O3/c1-3-23(15-8-6-7-14(21)11-15)20(25)13-26-18-12-19(24)22(2)17-10-5-4-9-16(17)18/h4-12H,3,13H2,1-2H3
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n/an/a>5.00E+4n/an/an/an/a6.823



PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q25T3HTJ
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM35506
PNG
(2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-benzimidazol...)
Show SMILES CCOc1ccc(CCNC(=O)Cn2c(nc3ccccc23)-c2nonc2N)cc1OCC
Show InChI InChI=1S/C23H26N6O4/c1-3-31-18-10-9-15(13-19(18)32-4-2)11-12-25-20(30)14-29-17-8-6-5-7-16(17)26-23(29)21-22(24)28-33-27-21/h5-10,13H,3-4,11-12,14H2,1-2H3,(H2,24,28)(H,25,30)
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n/an/a>5.00E+4n/an/an/an/a6.823



PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q25T3HTJ
More data for this
Ligand-Target Pair
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