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Compile Data Set for Download or QSAR

Found 1304 hits of ic50 data for polymerid = 50002220,50005081   
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
Kallikrein 5


(Homo sapiens (Human))
BDBM32881
PNG
(MLS000706208 | SMR000288260 | [3-(2-furanyl)-5-(me...)
Show SMILES COc1ccccc1C(=O)n1nc(nc1SC)-c1ccco1
Show InChI InChI=1S/C15H13N3O3S/c1-20-11-7-4-3-6-10(11)14(19)18-15(22-2)16-13(17-18)12-8-5-9-21-12/h3-9H,1-2H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Kallikrein 5


(Homo sapiens (Human))
BDBM33906
PNG
(5-amino-1-(4-methoxybenzoyl)pyrazole-4-carbonitril...)
Show SMILES COc1ccc(cc1)C(=O)n1ncc(C#N)c1N
Show InChI InChI=1S/C12H10N4O2/c1-18-10-4-2-8(3-5-10)12(17)16-11(14)9(6-13)7-15-16/h2-5,7H,14H2,1H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Kallikrein 5


(Homo sapiens (Human))
BDBM32765
PNG
(2-(benzotriazole-1-carbonyl)benzoic acid propargyl...)
Show SMILES O=C(OCC#C)c1ccccc1C(=O)n1nnc2ccccc12
Show InChI InChI=1S/C17H11N3O3/c1-2-11-23-17(22)13-8-4-3-7-12(13)16(21)20-15-10-6-5-9-14(15)18-19-20/h1,3-10H,11H2
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Kallikrein 5


(Homo sapiens (Human))
BDBM50154254
PNG
(CHEMBL3775705)
Show SMILES COC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C |r|
Show InChI InChI=1/C26H34N2O6/c1-26(2,3)34-25(32)28-20(15-18-11-7-5-8-12-18)22(29)17-23(30)27-21(24(31)33-4)16-19-13-9-6-10-14-19/h5-14,20-22,29H,15-17H2,1-4H3,(H,27,30)(H,28,32)/t20-,21-,22-/s2
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Universidade Federal Fluminense

Curated by ChEMBL


Assay Description
Inhibition of human KLK5 using Abz-KLRSSKQ-EDDnp as substrate preincubated for 5 mins followed by substrate addition by spectrofluorimetric analysis


Eur J Med Chem 112: 39-47 (2016)

More data for this
Ligand-Target Pair
Kallikrein 5


(Homo sapiens (Human))
BDBM50154253
PNG
(CHEMBL3775377)
Show SMILES COC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C |r|
Show InChI InChI=1/C22H34N2O6/c1-14(2)19(20(27)29-6)24-18(26)13-17(25)16(12-15-10-8-7-9-11-15)23-21(28)30-22(3,4)5/h7-11,14,16-17,19,25H,12-13H2,1-6H3,(H,23,28)(H,24,26)/t16-,17-,19-/s2
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Universidade Federal Fluminense

Curated by ChEMBL


Assay Description
Inhibition of human KLK5 using Abz-KLRSSKQ-EDDnp as substrate preincubated for 5 mins followed by substrate addition by spectrofluorimetric analysis


Eur J Med Chem 112: 39-47 (2016)

More data for this
Ligand-Target Pair
Kallikrein 5


(Homo sapiens (Human))
BDBM50154252
PNG
(CHEMBL3774934)
Show SMILES COC(=O)[C@@H]1CCCN1C(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C |r|
Show InChI InChI=1/C22H32N2O6/c1-22(2,3)30-21(28)23-16(13-15-9-6-5-7-10-15)18(25)14-19(26)24-12-8-11-17(24)20(27)29-4/h5-7,9-10,16-18,25H,8,11-14H2,1-4H3,(H,23,28)/t16-,17-,18-/s2
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Universidade Federal Fluminense

Curated by ChEMBL


Assay Description
Inhibition of human KLK5 using Abz-KLRSSKQ-EDDnp as substrate preincubated for 5 mins followed by substrate addition by spectrofluorimetric analysis


Eur J Med Chem 112: 39-47 (2016)

More data for this
Ligand-Target Pair
Kallikrein 5


(Homo sapiens (Human))
BDBM51911
PNG
((4-isopropoxybenzyl)-[3-(2-methoxyphenyl)-3-(4-met...)
Show SMILES COc1ccc(cc1)C(CCNCc1ccc(OC(C)C)cc1)c1ccccc1OC
Show InChI InChI=1S/C27H33NO3/c1-20(2)31-24-13-9-21(10-14-24)19-28-18-17-25(22-11-15-23(29-3)16-12-22)26-7-5-6-8-27(26)30-4/h5-16,20,25,28H,17-19H2,1-4H3
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Universit£ Pierre et Marie Curie-Sorbonne Universit£s (UPMC)

Curated by ChEMBL


Assay Description
Inhibition of human kallikrein 5 measured after 15 mins at pH 8 by fluorescence assay


Bioorg Med Chem Lett 23: 4547-51 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.039
More data for this
Ligand-Target Pair
Kallikrein 5


(Homo sapiens (Human))
BDBM45679
PNG
(3-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3...)
Show SMILES Cc1ccsc1C(=O)Nc1nnc([nH]1)C(F)(F)F
Show InChI InChI=1S/C9H7F3N4OS/c1-4-2-3-18-5(4)6(17)13-8-14-7(15-16-8)9(10,11)12/h2-3H,1H3,(H2,13,14,15,16,17)
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Kallikrein 5


(Homo sapiens (Human))
BDBM32796
PNG
(MLS000115326 | SMR000092470 | [3-(2-furanyl)-5-(me...)
Show SMILES CSc1nc(nn1C(=O)c1ccc(C)cc1)-c1ccco1
Show InChI InChI=1S/C15H13N3O2S/c1-10-5-7-11(8-6-10)14(19)18-15(21-2)16-13(17-18)12-4-3-9-20-12/h3-9H,1-2H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Kallikrein 5


(Homo sapiens (Human))
BDBM32876
PNG
((2-chlorophenyl)-[3-(2-furanyl)-5-(methylthio)-1,2...)
Show SMILES CSc1nc(nn1C(=O)c1ccccc1Cl)-c1ccco1
Show InChI InChI=1S/C14H10ClN3O2S/c1-21-14-16-12(11-7-4-8-20-11)17-18(14)13(19)9-5-2-3-6-10(9)15/h2-8H,1H3
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PCMD

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Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Kallikrein 5


(Homo sapiens (Human))
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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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Kallikrein 5


(Homo sapiens (Human))
BDBM32709
PNG
((5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-(4-met...)
Show SMILES Cc1ccc(cc1)C(=O)n1nc(nc1N)-c1cccnc1
Show InChI InChI=1S/C15H13N5O/c1-10-4-6-11(7-5-10)14(21)20-15(16)18-13(19-20)12-3-2-8-17-9-12/h2-9H,1H3,(H2,16,18,19)
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Universit£ Pierre et Marie Curie-Sorbonne Universit£s (UPMC)

Curated by ChEMBL


Assay Description
Inhibition of human kallikrein 5 measured after 15 mins at pH 8 by fluorescence assay


Bioorg Med Chem Lett 23: 4547-51 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.039
More data for this
Ligand-Target Pair
Kallikrein 5


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

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Kallikrein 5


(Homo sapiens (Human))
BDBM32833
PNG
((4-methoxyphenyl)-(5-methylsulfanyl-3-phenyl-1,2,4...)
Show SMILES COc1ccc(cc1)C(=O)n1nc(nc1SC)-c1ccccc1
Show InChI InChI=1S/C17H15N3O2S/c1-22-14-10-8-13(9-11-14)16(21)20-17(23-2)18-15(19-20)12-6-4-3-5-7-12/h3-11H,1-2H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Kallikrein 5


(Homo sapiens (Human))
BDBM45578
PNG
(6,7-dimethoxy-2-[(2-nitrophenoxy)methyl]-3,1-benzo...)
Show SMILES COc1cc2nc(COc3ccccc3[N+]([O-])=O)oc(=O)c2cc1OC
Show InChI InChI=1S/C17H14N2O7/c1-23-14-7-10-11(8-15(14)24-2)18-16(26-17(10)20)9-25-13-6-4-3-5-12(13)19(21)22/h3-8H,9H2,1-2H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Kallikrein 5


(Homo sapiens (Human))
BDBM32709
PNG
((5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-(4-met...)
Show SMILES Cc1ccc(cc1)C(=O)n1nc(nc1N)-c1cccnc1
Show InChI InChI=1S/C15H13N5O/c1-10-4-6-11(7-5-10)14(21)20-15(16)18-13(19-20)12-3-2-8-17-9-12/h2-9H,1H3,(H2,16,18,19)
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Kallikrein 5


(Homo sapiens (Human))
BDBM32831
PNG
((5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)-phe...)
Show SMILES CSc1nc(nn1C(=O)c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C16H13N3OS/c1-21-16-17-14(12-8-4-2-5-9-12)18-19(16)15(20)13-10-6-3-7-11-13/h2-11H,1H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Kallikrein 5


(Homo sapiens (Human))
BDBM56642
PNG
((3-Amino-[1,2,4]triazol-4-yl)-(4-ethoxy-phenyl)-me...)
Show SMILES CCOc1ccc(cc1)C(=O)n1cnnc1N
Show InChI InChI=1S/C11H12N4O2/c1-2-17-9-5-3-8(4-6-9)10(16)15-7-13-14-11(15)12/h3-7H,2H2,1H3,(H2,12,14)
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Kallikrein 5


(Homo sapiens (Human))
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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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Kallikrein 5


(Homo sapiens (Human))
BDBM32671
PNG
(3-(2-furyl)-5-(methylthio)-1-(2-thienylcarbonyl)-1...)
Show SMILES CSc1nc(nn1C(=O)c1cccs1)-c1ccco1
Show InChI InChI=1S/C12H9N3O2S2/c1-18-12-13-10(8-4-2-6-17-8)14-15(12)11(16)9-5-3-7-19-9/h2-7H,1H3
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PCMD

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Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Kallikrein 5


(Homo sapiens (Human))
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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PCMD

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Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Kallikrein 5


(Homo sapiens (Human))
BDBM32669
PNG
((3,4-dimethoxyphenyl)-[3-(2-furanyl)-5-(methylthio...)
Show SMILES COc1ccc(cc1OC)C(=O)n1nc(nc1SC)-c1ccco1
Show InChI InChI=1S/C16H15N3O4S/c1-21-11-7-6-10(9-13(11)22-2)15(20)19-16(24-3)17-14(18-19)12-5-4-8-23-12/h4-9H,1-3H3
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PCMD

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Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Kallikrein 5


(Homo sapiens (Human))
BDBM33697
PNG
(2-[[5-(m-toluoylamino)-1H-1,2,4-triazol-3-yl]thio]...)
Show SMILES CCOC(=O)CSc1nnc(NC(=O)c2cccc(C)c2)[nH]1
Show InChI InChI=1S/C14H16N4O3S/c1-3-21-11(19)8-22-14-16-13(17-18-14)15-12(20)10-6-4-5-9(2)7-10/h4-7H,3,8H2,1-2H3,(H2,15,16,17,18,20)
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PCMD

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Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Kallikrein 5


(Homo sapiens (Human))
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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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Kallikrein 5


(Homo sapiens (Human))
BDBM33601
PNG
((5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-(2-met...)
Show SMILES COc1ccccc1C(=O)n1nc(nc1N)-c1cccnc1
Show InChI InChI=1S/C15H13N5O2/c1-22-12-7-3-2-6-11(12)14(21)20-15(16)18-13(19-20)10-5-4-8-17-9-10/h2-9H,1H3,(H2,16,18,19)
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n/an/a 713n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Kallikrein 5


(Homo sapiens (Human))
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 824n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Kallikrein 5


(Homo sapiens (Human))
BDBM32832
PNG
((4-methylphenyl)-(5-methylsulfanyl-3-phenyl-1,2,4-...)
Show SMILES CSc1nc(nn1C(=O)c1ccc(C)cc1)-c1ccccc1
Show InChI InChI=1S/C17H15N3OS/c1-12-8-10-14(11-9-12)16(21)20-17(22-2)18-15(19-20)13-6-4-3-5-7-13/h3-11H,1-2H3
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n/an/a 833n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Kallikrein 5


(Homo sapiens (Human))
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 846n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Kallikrein 5


(Homo sapiens (Human))
BDBM32697
PNG
((3-Furan-2-yl-5-methylsulfanyl-[1,2,4]triazol-1-yl...)
Show SMILES CSc1nc(nn1C(=O)c1ccccc1)-c1ccco1
Show InChI InChI=1S/C14H11N3O2S/c1-20-14-15-12(11-8-5-9-19-11)16-17(14)13(18)10-6-3-2-4-7-10/h2-9H,1H3
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n/an/a 852n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Kallikrein 5


(Homo sapiens (Human))
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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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Kallikrein 5


(Homo sapiens (Human))
BDBM33004
PNG
(2-(2-Bromo-phenyl)-6-methyl-thieno[2,3-d][1,3]oxaz...)
Show SMILES Cc1cc2c(nc(oc2=O)-c2ccccc2Br)s1
Show InChI InChI=1S/C13H8BrNO2S/c1-7-6-9-12(18-7)15-11(17-13(9)16)8-4-2-3-5-10(8)14/h2-6H,1H3
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n/an/a 883n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Kallikrein 5


(Homo sapiens (Human))
BDBM33000
PNG
(3H-Benzoimidazole-5-carboxylic acid [1-(2-nitro-ph...)
Show SMILES [O-][N+](=O)c1ccccc1C=NNC(=O)c1ccc2nc[nH]c2c1 |w:10.11|
Show InChI InChI=1S/C15H11N5O3/c21-15(10-5-6-12-13(7-10)17-9-16-12)19-18-8-11-3-1-2-4-14(11)20(22)23/h1-9H,(H,16,17)(H,19,21)
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n/an/a 889n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Kallikrein 5


(Homo sapiens (Human))
BDBM41388
PNG
((3-amino-1,2,4-triazol-1-yl)-(4-methoxyphenyl)meth...)
Show SMILES COc1ccc(cc1)C(=O)n1cnc(N)n1
Show InChI InChI=1S/C10H10N4O2/c1-16-8-4-2-7(3-5-8)9(15)14-6-12-10(11)13-14/h2-6H,1H3,(H2,11,13)
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n/an/a 897n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Kallikrein 5


(Homo sapiens (Human))
BDBM33454
PNG
((5-Amino-3-furan-2-yl-[1,2,4]triazol-1-yl)-(4-meth...)
Show SMILES COc1ccc(cc1)C(=O)n1nc(nc1N)-c1ccco1
Show InChI InChI=1S/C14H12N4O3/c1-20-10-6-4-9(5-7-10)13(19)18-14(15)16-12(17-18)11-3-2-8-21-11/h2-8H,1H3,(H2,15,16,17)
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n/an/a 943n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Kallikrein 5


(Homo sapiens (Human))
BDBM33453
PNG
((3-Amino-[1,2,4]triazol-4-yl)-(4-methoxy-phenyl)-m...)
Show SMILES COc1ccc(cc1)C(=O)n1cnnc1N
Show InChI InChI=1S/C10H10N4O2/c1-16-8-4-2-7(3-5-8)9(15)14-6-12-13-10(14)11/h2-6H,1H3,(H2,11,13)
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n/an/a 990n/an/an/an/an/an/a



Universit£ Pierre et Marie Curie-Sorbonne Universit£s (UPMC)

Curated by ChEMBL


Assay Description
Inhibition of human kallikrein 5 measured after 15 mins at pH 8 by fluorescence assay


Bioorg Med Chem Lett 23: 4547-51 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.039
More data for this
Ligand-Target Pair
Kallikrein 5


(Homo sapiens (Human))
BDBM32791
PNG
(1-(1-benzothien-3-ylcarbonyl)-1H-pyrazole | 1-benz...)
Show SMILES O=C(c1csc2ccccc12)n1cccn1
Show InChI InChI=1S/C12H8N2OS/c15-12(14-7-3-6-13-14)10-8-16-11-5-2-1-4-9(10)11/h1-8H
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n/an/a 1.09E+3n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Kallikrein 5


(Homo sapiens (Human))
BDBM33882
PNG
((5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-(4-chl...)
Show SMILES Nc1nc(nn1C(=O)c1ccc(Cl)cc1)-c1cccnc1
Show InChI InChI=1S/C14H10ClN5O/c15-11-5-3-9(4-6-11)13(21)20-14(16)18-12(19-20)10-2-1-7-17-8-10/h1-8H,(H2,16,18,19)
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n/an/a 1.14E+3n/an/an/an/an/an/a



Universit£ Pierre et Marie Curie-Sorbonne Universit£s (UPMC)

Curated by ChEMBL


Assay Description
Inhibition of human kallikrein 5 measured after 15 mins at pH 8 by fluorescence assay


Bioorg Med Chem Lett 23: 4547-51 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.039
More data for this
Ligand-Target Pair
Kallikrein 5


(Homo sapiens (Human))
BDBM33437
PNG
((5-amino-3-phenyl-1,2,4-triazol-1-yl)-(3,4-dimetho...)
Show SMILES COc1ccc(cc1OC)C(=O)n1nc(nc1N)-c1ccccc1
Show InChI InChI=1S/C17H16N4O3/c1-23-13-9-8-12(10-14(13)24-2)16(22)21-17(18)19-15(20-21)11-6-4-3-5-7-11/h3-10H,1-2H3,(H2,18,19,20)
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n/an/a 1.30E+3n/an/an/an/an/an/a



Universit£ Pierre et Marie Curie-Sorbonne Universit£s (UPMC)

Curated by ChEMBL


Assay Description
Inhibition of human kallikrein 5 measured after 15 mins at pH 8 by fluorescence assay


Bioorg Med Chem Lett 23: 4547-51 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.039
More data for this
Ligand-Target Pair
Kallikrein 5


(Homo sapiens (Human))
BDBM32834
PNG
((4-methoxyphenyl)-(2-methylsulfanyl-6,7-dihydro-[1...)
Show SMILES COc1ccc(cc1)C(=O)n1c(SC)nc2cc3OCCOc3cc12
Show InChI InChI=1S/C18H16N2O4S/c1-22-12-5-3-11(4-6-12)17(21)20-14-10-16-15(23-7-8-24-16)9-13(14)19-18(20)25-2/h3-6,9-10H,7-8H2,1-2H3
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n/an/a 1.36E+3n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Kallikrein 5


(Homo sapiens (Human))
BDBM32806
PNG
(1-benzotriazolyl-(3,4-dimethoxyphenyl)methanone | ...)
Show SMILES COc1ccc(cc1OC)C(=O)n1nnc2ccccc12
Show InChI InChI=1S/C15H13N3O3/c1-20-13-8-7-10(9-14(13)21-2)15(19)18-12-6-4-3-5-11(12)16-17-18/h3-9H,1-2H3
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n/an/a 1.44E+3n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Kallikrein 5


(Homo sapiens (Human))
BDBM33453
PNG
((3-Amino-[1,2,4]triazol-4-yl)-(4-methoxy-phenyl)-m...)
Show SMILES COc1ccc(cc1)C(=O)n1cnnc1N
Show InChI InChI=1S/C10H10N4O2/c1-16-8-4-2-7(3-5-8)9(15)14-6-12-13-10(14)11/h2-6H,1H3,(H2,11,13)
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n/an/a 1.49E+3n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Kallikrein 5


(Homo sapiens (Human))
BDBM33716
PNG
(2-[(5-benzamido-1H-1,2,4-triazol-3-yl)thio]acetic ...)
Show SMILES CCOC(=O)CSc1nnc(NC(=O)c2ccccc2)[nH]1
Show InChI InChI=1S/C13H14N4O3S/c1-2-20-10(18)8-21-13-15-12(16-17-13)14-11(19)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H2,14,15,16,17,19)
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n/an/a 1.50E+3n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Kallikrein 5


(Homo sapiens (Human))
BDBM45677
PNG
(MLS000771704 | N-[5-(trifluoromethyl)-1H-1,2,4-tri...)
Show SMILES FC(F)(F)c1nnc(NC(=O)c2cccs2)[nH]1
Show InChI InChI=1S/C8H5F3N4OS/c9-8(10,11)6-13-7(15-14-6)12-5(16)4-2-1-3-17-4/h1-3H,(H2,12,13,14,15,16)
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n/an/a 1.66E+3n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Kallikrein 5


(Homo sapiens (Human))
BDBM45362
PNG
(2,3-dimethoxybenzoic acid (5-amino-1-tosyl-pyrazol...)
Show SMILES COc1cccc(C(=O)Oc2cc(N)n(n2)S(=O)(=O)c2ccc(C)cc2)c1OC
Show InChI InChI=1S/C19H19N3O6S/c1-12-7-9-13(10-8-12)29(24,25)22-16(20)11-17(21-22)28-19(23)14-5-4-6-15(26-2)18(14)27-3/h4-11H,20H2,1-3H3
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n/an/a 1.69E+3n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Kallikrein 5


(Homo sapiens (Human))
BDBM32820
PNG
(1-benzotriazolyl-[4-(dimethylamino)phenyl]methanon...)
Show SMILES CN(C)c1ccc(cc1)C(=O)n1nnc2ccccc12
Show InChI InChI=1S/C15H14N4O/c1-18(2)12-9-7-11(8-10-12)15(20)19-14-6-4-3-5-13(14)16-17-19/h3-10H,1-2H3
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n/an/a 1.71E+3n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Kallikrein 5


(Homo sapiens (Human))
BDBM33449
PNG
((5-Amino-3-furan-2-yl-[1,2,4]triazol-1-yl)-p-tolyl...)
Show SMILES Cc1ccc(cc1)C(=O)n1nc(nc1N)-c1ccco1
Show InChI InChI=1S/C14H12N4O2/c1-9-4-6-10(7-5-9)13(19)18-14(15)16-12(17-18)11-3-2-8-20-11/h2-8H,1H3,(H2,15,16,17)
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n/an/a 1.94E+3n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Kallikrein 5


(Homo sapiens (Human))
BDBM32815
PNG
(1-benzotriazolyl-[3-(4-methoxyphenyl)-1-phenyl-4-p...)
Show SMILES COc1ccc(cc1)-c1nn(cc1C(=O)n1nnc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C23H17N5O2/c1-30-18-13-11-16(12-14-18)22-19(15-27(25-22)17-7-3-2-4-8-17)23(29)28-21-10-6-5-9-20(21)24-26-28/h2-15H,1H3
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n/an/a 2.00E+3n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Kallikrein 5


(Homo sapiens (Human))
BDBM33437
PNG
((5-amino-3-phenyl-1,2,4-triazol-1-yl)-(3,4-dimetho...)
Show SMILES COc1ccc(cc1OC)C(=O)n1nc(nc1N)-c1ccccc1
Show InChI InChI=1S/C17H16N4O3/c1-23-13-9-8-12(10-14(13)24-2)16(22)21-17(18)19-15(20-21)11-6-4-3-5-7-11/h3-10H,1-2H3,(H2,18,19,20)
PDB
MMDB

KEGG

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
PCBioAssay
n/an/a 2.12E+3n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Kallikrein 5


(Homo sapiens (Human))
BDBM32713
PNG
((3-amino-1,2,4-triazol-4-yl)-(4-methylphenyl)metha...)
Show SMILES Cc1ccc(cc1)C(=O)n1cnnc1N
Show InChI InChI=1S/C10H10N4O/c1-7-2-4-8(5-3-7)9(15)14-6-12-13-10(14)11/h2-6H,1H3,(H2,11,13)
PDB
MMDB

KEGG

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
PCBioAssay
n/an/a 2.22E+3n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Kallikrein 5


(Homo sapiens (Human))
BDBM33436
PNG
(3-(2-furyl)-1-(2-methoxybenzoyl)-1H-1,2,4-triazol-...)
Show SMILES COc1ccccc1C(=O)n1nc(nc1N)-c1ccco1
Show InChI InChI=1S/C14H12N4O3/c1-20-10-6-3-2-5-9(10)13(19)18-14(15)16-12(17-18)11-7-4-8-21-11/h2-8H,1H3,(H2,15,16,17)
PDB
MMDB

KEGG

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
PCBioAssay
n/an/a 2.25E+3n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
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