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PubChem AID 820

Compile data set for download or QSAR
Found 75 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
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
PDB
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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)
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)
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
PDB
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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
PDB
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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)
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
PDB
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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)
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)
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)
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)
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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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
Cathepsin (B and K)


(Homo sapiens)
BDBM41103
PNG
(6-amino-3-butyl-1'-ethyl-2'-keto-spiro[2H-pyrano[2...)
Show SMILES CCCCc1[nH]nc2OC(=N)C(C#N)C3(C(=O)N(CC)c4ccccc34)c12
Show InChI InChI=1S/C20H21N5O2/c1-3-5-9-14-16-18(24-23-14)27-17(22)13(11-21)20(16)12-8-6-7-10-15(12)25(4-2)19(20)26/h6-8,10,13,22H,3-5,9H2,1-2H3,(H,23,24)
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n/an/a>5.00E+4n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


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


(Homo sapiens)
BDBM41110
PNG
(MLS000084822 | N'-(6-methoxy-1,3-benzothiazol-...)
Show SMILES COc1ccc2nc(N=CN(C)C)sc2c1
Show InChI InChI=1S/C11H13N3OS/c1-14(2)7-12-11-13-9-5-4-8(15-3)6-10(9)16-11/h4-7H,1-3H3
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n/an/a>5.00E+4n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


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


(Homo sapiens)
BDBM41111
PNG
(2-[(4-fluorobenzyl)carbamoyl]benzoic acid | 2-[(4-...)
Show SMILES OC(=O)c1ccccc1C(=O)NCc1ccc(F)cc1
Show InChI InChI=1S/C15H12FNO3/c16-11-7-5-10(6-8-11)9-17-14(18)12-3-1-2-4-13(12)15(19)20/h1-8H,9H2,(H,17,18)(H,19,20)
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PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


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


(Homo sapiens)
BDBM41113
PNG
((1E)-N'-[(4-chlorophenyl)sulfonyl]ethanimidami...)
Show SMILES CC(=N)NS(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C8H9ClN2O2S/c1-6(10)11-14(12,13)8-4-2-7(9)3-5-8/h2-5H,1H3,(H2,10,11)
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PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


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


(Homo sapiens)
BDBM41118
PNG
(MLS000050960 | N-(1,3-benzodioxol-5-yl)-4-methyl-3...)
Show SMILES Cc1ccc(cc1S(=O)(=O)N1CCCCC1)C(=O)Nc1ccc2OCOc2c1
Show InChI InChI=1S/C20H22N2O5S/c1-14-5-6-15(11-19(14)28(24,25)22-9-3-2-4-10-22)20(23)21-16-7-8-17-18(12-16)27-13-26-17/h5-8,11-12H,2-4,9-10,13H2,1H3,(H,21,23)
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PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


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


(Homo sapiens)
BDBM41122
PNG
(MLS000120162 | N-(4-fluorobenzyl)-5-keto-1-pheneth...)
Show SMILES Fc1ccc(CNC(=O)C2CCC(=O)N2CCc2ccccc2)cc1
Show InChI InChI=1S/C20H21FN2O2/c21-17-8-6-16(7-9-17)14-22-20(25)18-10-11-19(24)23(18)13-12-15-4-2-1-3-5-15/h1-9,18H,10-14H2,(H,22,25)
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PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


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


(Homo sapiens)
BDBM41096
PNG
((2-morpholin-4-yl-2-oxidanylidene-ethyl) 4-azanyl-...)
Show SMILES Nc1nonc1C(=O)OCC(=O)N1CCOCC1
Show InChI InChI=1S/C9H12N4O5/c10-8-7(11-18-12-8)9(15)17-5-6(14)13-1-3-16-4-2-13/h1-5H2,(H2,10,12)
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PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


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


(Homo sapiens)
BDBM41109
PNG
(1-(2,3-dimethylphenyl)-4-{[1-(1H-imidazol-4-ylsulf...)
Show SMILES Cc1cccc(N2CCN(CC2)C(=O)C2CCN(CC2)S(=O)(=O)c2c[nH]cn2)c1C
Show InChI InChI=1S/C21H29N5O3S/c1-16-4-3-5-19(17(16)2)24-10-12-25(13-11-24)21(27)18-6-8-26(9-7-18)30(28,29)20-14-22-15-23-20/h3-5,14-15,18H,6-13H2,1-2H3,(H,22,23)
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PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


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


(Homo sapiens)
BDBM37412
PNG
(2-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-benzimid...)
Show SMILES CCOC(=O)c1ccccc1NC(=O)Cn1c(nc2ccccc12)-c1nonc1N
Show InChI InChI=1S/C20H18N6O4/c1-2-29-20(28)12-7-3-4-8-13(12)22-16(27)11-26-15-10-6-5-9-14(15)23-19(26)17-18(21)25-30-24-17/h3-10H,2,11H2,1H3,(H2,21,25)(H,22,27)
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PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


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


(Homo sapiens)
BDBM39198
PNG
(4-[1-(4-Methyl-benzyl)-1H-benzoimidazol-2-yl]-fura...)
Show SMILES Cc1ccc(Cn2c(nc3ccccc23)-c2nonc2N)cc1
Show InChI InChI=1S/C17H15N5O/c1-11-6-8-12(9-7-11)10-22-14-5-3-2-4-13(14)19-17(22)15-16(18)21-23-20-15/h2-9H,10H2,1H3,(H2,18,21)
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PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


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


(Homo sapiens)
BDBM35495
PNG
(4-(5-piperidin-1-yl-1,2,4-oxadiazol-3-yl)-1,2,5-ox...)
Show SMILES Nc1nonc1-c1noc(n1)N1CCCCC1
Show InChI InChI=1S/C9H12N6O2/c10-7-6(12-17-13-7)8-11-9(16-14-8)15-4-2-1-3-5-15/h1-5H2,(H2,10,13)
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PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


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


(Homo sapiens)
BDBM41115
PNG
(MLS000099375 | N-(4-anilinophenyl)cyclopropanecarb...)
Show SMILES O=C(Nc1ccc(Nc2ccccc2)cc1)C1CC1
Show InChI InChI=1S/C16H16N2O/c19-16(12-6-7-12)18-15-10-8-14(9-11-15)17-13-4-2-1-3-5-13/h1-5,8-12,17H,6-7H2,(H,18,19)
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PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


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


(Homo sapiens)
BDBM41117
PNG
(MLS000096976 | N-(3-cyano-4,5-diphenyl-2-furanyl)-...)
Show SMILES COc1ccccc1OCC(=O)Nc1oc(c(c1C#N)-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C26H20N2O4/c1-30-21-14-8-9-15-22(21)31-17-23(29)28-26-20(16-27)24(18-10-4-2-5-11-18)25(32-26)19-12-6-3-7-13-19/h2-15H,17H2,1H3,(H,28,29)
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PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2C53J7N
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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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)
BDBM41104
PNG
(4-(6-methoxy-4-oxidanidyl-quinoxalin-4-ium-2-yl)-3...)
Show SMILES COc1ccc2nc(CC(C)(C)CC(O)=O)c[n+]([O-])c2c1
Show InChI InChI=1S/C15H18N2O4/c1-15(2,8-14(18)19)7-10-9-17(20)13-6-11(21-3)4-5-12(13)16-10/h4-6,9H,7-8H2,1-3H3,(H,18,19)
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PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


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


(Homo sapiens)
BDBM41106
PNG
(MLS000058460 | N-(3-cyano-2-thienyl)pyrazinamide |...)
Show SMILES O=C(Nc1sccc1C#N)c1cnccn1
Show InChI InChI=1S/C10H6N4OS/c11-5-7-1-4-16-10(7)14-9(15)8-6-12-2-3-13-8/h1-4,6H,(H,14,15)
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PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


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


(Homo sapiens)
BDBM41119
PNG
(3-methyl-6-(4-pyridin-2-ylpiperazin-1-yl)-[1,2,4]t...)
Show SMILES Cc1nnc2ccc(nn12)N1CCN(CC1)c1ccccn1
Show InChI InChI=1S/C15H17N7/c1-12-17-18-14-5-6-15(19-22(12)14)21-10-8-20(9-11-21)13-4-2-3-7-16-13/h2-7H,8-11H2,1H3
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PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


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


(Homo sapiens)
BDBM41107
PNG
(4-[5-(5-bromanylfuran-2-yl)-1,2,4-oxadiazol-3-yl]-...)
Show SMILES Nc1nonc1-c1noc(n1)-c1ccc(Br)o1
Show InChI InChI=1S/C8H4BrN5O3/c9-4-2-1-3(15-4)8-11-7(14-16-8)5-6(10)13-17-12-5/h1-2H,(H2,10,13)
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PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


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


(Homo sapiens)
BDBM41108
PNG
(MLS000089550 | N-(3-chlorophenyl)-N-ethyl-2-(1-eth...)
Show SMILES CCN(C(=O)COc1cc(=O)n(CC)c2ccccc12)c1cccc(Cl)c1
Show InChI InChI=1S/C21H21ClN2O3/c1-3-23(16-9-7-8-15(22)12-16)21(26)14-27-19-13-20(25)24(4-2)18-11-6-5-10-17(18)19/h5-13H,3-4,14H2,1-2H3
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PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2C53J7N
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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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)
BDBM41105
PNG
(4-amino-N-[2-[[2-(2-fluorobenzyl)oxybenzyl]amino]e...)
Show SMILES Nc1nonc1C(=O)NCCNCc1ccccc1OCc1ccccc1F
Show InChI InChI=1S/C19H20FN5O3/c20-15-7-3-1-6-14(15)12-27-16-8-4-2-5-13(16)11-22-9-10-23-19(26)17-18(21)25-28-24-17/h1-8,22H,9-12H2,(H2,21,25)(H,23,26)
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PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


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


(Homo sapiens)
BDBM41116
PNG
(4-(2-methoxyanilino)-4-oxobutanoic acid | 4-[(2-me...)
Show SMILES COc1ccccc1NC(=O)CCC(O)=O
Show InChI InChI=1S/C11H13NO4/c1-16-9-5-3-2-4-8(9)12-10(13)6-7-11(14)15/h2-5H,6-7H2,1H3,(H,12,13)(H,14,15)
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PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


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


(Homo sapiens)
BDBM37147
PNG
(4-[5-[(5-methyl-2-propan-2-yl-phenoxy)methyl]-1,2,...)
Show SMILES CC(C)c1ccc(C)cc1OCc1nc(no1)-c1nonc1N
Show InChI InChI=1S/C15H17N5O3/c1-8(2)10-5-4-9(3)6-11(10)21-7-12-17-15(20-22-12)13-14(16)19-23-18-13/h4-6,8H,7H2,1-3H3,(H2,16,19)
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PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


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


(Homo sapiens)
BDBM41097
PNG
(2-[(2-Benzotriazol-1-yl-acetyl)-pyridin-3-yl-amino...)
Show SMILES COCCNC(=O)C(N(C(=O)Cn1nnc2ccccc12)c1cccnc1)c1cccc(OC)c1
Show InChI InChI=1S/C25H26N6O4/c1-34-14-13-27-25(33)24(18-7-5-9-20(15-18)35-2)31(19-8-6-12-26-16-19)23(32)17-30-22-11-4-3-10-21(22)28-29-30/h3-12,15-16,24H,13-14,17H2,1-2H3,(H,27,33)
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PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


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


(Homo sapiens)
BDBM41102
PNG
(2-[[2-methyl-5-(4-oxo-3H-phthalazin-1-yl)phenyl]su...)
Show SMILES CCOC(=O)CNS(=O)(=O)c1cc(ccc1C)-c1n[nH]c(=O)c2ccccc12
Show InChI InChI=1S/C19H19N3O5S/c1-3-27-17(23)11-20-28(25,26)16-10-13(9-8-12(16)2)18-14-6-4-5-7-15(14)19(24)22-21-18/h4-10,20H,3,11H2,1-2H3,(H,22,24)
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PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


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


(Homo sapiens)
BDBM35498
PNG
(2-(3,4-dihydro-1H-isoquinolin-2-yl)-7-(2-furanyl)-...)
Show SMILES O=C1CC(Cc2nc(ncc12)N1CCc2ccccc2C1)c1ccco1
Show InChI InChI=1S/C21H19N3O2/c25-19-11-16(20-6-3-9-26-20)10-18-17(19)12-22-21(23-18)24-8-7-14-4-1-2-5-15(14)13-24/h1-6,9,12,16H,7-8,10-11,13H2
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PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


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


(Homo sapiens)
BDBM35505
PNG
(2-[4-(2,6-dimethylmorpholino)sulfonylbenzoyl]imino...)
Show SMILES CCOC(=O)c1s\c(=N\C(=O)c2ccc(cc2)S(=O)(=O)N2CC(C)OC(C)C2)n(C)c1C
Show InChI InChI=1S/C21H27N3O6S2/c1-6-29-20(26)18-15(4)23(5)21(31-18)22-19(25)16-7-9-17(10-8-16)32(27,28)24-11-13(2)30-14(3)12-24/h7-10,13-14H,6,11-12H2,1-5H3/b22-21+
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PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


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


(Homo sapiens)
BDBM41112
PNG
(MLS000092324 | N-(2,3-dimethylphenyl)-2-[(3,5-dime...)
Show SMILES COc1ccc(cc1)N(CC(=O)Nc1cccc(C)c1C)S(=O)(=O)c1c(C)n[nH]c1C
Show InChI InChI=1S/C22H26N4O4S/c1-14-7-6-8-20(15(14)2)23-21(27)13-26(18-9-11-19(30-5)12-10-18)31(28,29)22-16(3)24-25-17(22)4/h6-12H,13H2,1-5H3,(H,23,27)(H,24,25)
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PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


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


(Homo sapiens)
BDBM41120
PNG
((5-bromanylpyridin-3-yl)-[4-(6-morpholin-4-ylpyrid...)
Show SMILES Brc1cncc(c1)C(=O)N1CCN(CC1)c1ccc(nn1)N1CCOCC1
Show InChI InChI=1S/C18H21BrN6O2/c19-15-11-14(12-20-13-15)18(26)25-5-3-23(4-6-25)16-1-2-17(22-21-16)24-7-9-27-10-8-24/h1-2,11-13H,3-10H2
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PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


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


(Homo sapiens)
BDBM41121
PNG
(1-(3,4-dimethylphenyl)-3-[[1-(4-methoxyphenyl)-3-p...)
Show SMILES COc1ccc(cc1)N1CCC(CNC(=O)Nc2ccc(C)c(C)c2)C1
Show InChI InChI=1S/C21H27N3O2/c1-15-4-5-18(12-16(15)2)23-21(25)22-13-17-10-11-24(14-17)19-6-8-20(26-3)9-7-19/h4-9,12,17H,10-11,13-14H2,1-3H3,(H2,22,23,25)
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PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


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


(Homo sapiens)
BDBM41098
PNG
(FELODIPINE | MLS000069629 | SMR000058204 | cid_333...)
Show SMILES CCOC(=O)C1=C(C)N=C(C)C(C1c1cccc(Cl)c1Cl)C(=O)OC
Show InChI InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,13,15H,5H2,1-4H3
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PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


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


(Homo sapiens)
BDBM35504
PNG
(2-(N-(3,5-dimethylisoxazol-4-yl)sulfonyl-4-methoxy...)
Show SMILES COc1ccc(cc1)N(CC(=O)NCC1CCCO1)S(=O)(=O)c1c(C)noc1C
Show InChI InChI=1S/C19H25N3O6S/c1-13-19(14(2)28-21-13)29(24,25)22(15-6-8-16(26-3)9-7-15)12-18(23)20-11-17-5-4-10-27-17/h6-9,17H,4-5,10-12H2,1-3H3,(H,20,23)
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PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2C53J7N
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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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)
BDBM41114
PNG
(6-cyclopropyl-2-(methylthio)-4-(2-thienyl)nicotino...)
Show SMILES CSc1nc(cc(-c2cccs2)c1C#N)C1CC1
Show InChI InChI=1S/C14H12N2S2/c1-17-14-11(8-15)10(13-3-2-6-18-13)7-12(16-14)9-4-5-9/h2-3,6-7,9H,4-5H2,1H3
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PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2C53J7N
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/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
* indicates data uncertainty>20%