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Compile Data Set for Download or QSAR

Found 236 hits with Last Name = 'taylor' and Initial = 'sd'   
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
Steryl-sulfatase


(Homo sapiens (Human))
BDBM50108119
PNG
(CHEMBL3600587)
Show SMILES [H][C@@]12CC[C@H](NS(=O)(=O)c3ccc(cc3)-c3ccccc3)[C@@]1(C)CC[C@]1([H])c3ccc(O)c(c3CC[C@@]21[H])[N+]([O-])=O |r|
Show InChI InChI=1S/C30H32N2O5S/c1-30-18-17-23-22-13-15-27(33)29(32(34)35)25(22)12-11-24(23)26(30)14-16-28(30)31-38(36,37)21-9-7-20(8-10-21)19-5-3-2-4-6-19/h2-10,13,15,23-24,26,28,31,33H,11-12,14,16-18H2,1H3/t23-,24-,26+,28+,30+/m1/s1
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1n/an/an/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Reversible inhibition of STS (unknown origin) using 4-MUS as substrate measured over 10 mins by fluorescence assay


Bioorg Med Chem 23: 5681-92 (2015)


Article DOI: 10.1016/j.bmc.2015.07.019
BindingDB Entry DOI: 10.7270/Q2R78H03
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50098106
PNG
(CHEMBL24259 | PHENYLSULFAMATE | Sulfamic acid phen...)
Show SMILES NS(=O)(=O)Oc1ccccc1
Show InChI InChI=1S/C6H7NO3S/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)
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1.30n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of recombinant human cytosolic isozyme CA II


Bioorg Med Chem Lett 15: 5192-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.102
BindingDB Entry DOI: 10.7270/Q20002VN
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50098106
PNG
(CHEMBL24259 | PHENYLSULFAMATE | Sulfamic acid phen...)
Show SMILES NS(=O)(=O)Oc1ccccc1
Show InChI InChI=1S/C6H7NO3S/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)
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2.10n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of recombinant human cytosolic isozyme CA I


Bioorg Med Chem Lett 15: 5192-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.102
BindingDB Entry DOI: 10.7270/Q20002VN
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))
BDBM50108118
PNG
(CHEMBL3600594)
Show SMILES [H][C@@]12CC[C@H](NS(=O)(=O)c3cccc(c3)C(F)(F)F)[C@@]1(C)CC[C@]1([H])c3ccc(O)c(F)c3CC[C@@]21[H] |r|
Show InChI InChI=1S/C25H27F4NO3S/c1-24-12-11-17-16-7-9-21(31)23(26)19(16)6-5-18(17)20(24)8-10-22(24)30-34(32,33)15-4-2-3-14(13-15)25(27,28)29/h2-4,7,9,13,17-18,20,22,30-31H,5-6,8,10-12H2,1H3/t17-,18-,20+,22+,24+/m1/s1
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2.5n/an/an/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Reversible inhibition of STS (unknown origin) using 4-MUS as substrate measured over 10 mins by fluorescence assay


Bioorg Med Chem 23: 5681-92 (2015)


Article DOI: 10.1016/j.bmc.2015.07.019
BindingDB Entry DOI: 10.7270/Q2R78H03
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50134329
PNG
(CHEMBL122708 | Sulfamic acid (11R,12S,15S,16S)-13-...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(OS(N)(=O)=O)ccc34)[C@@H]1CCC2=O
Show InChI InChI=1S/C18H23NO4S/c1-18-9-8-14-13-5-3-12(23-24(19,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16H,2,4,6-9H2,1H3,(H2,19,21,22)/t14-,15-,16+,18+/m1/s1
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10n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of recombinant human cytosolic isozyme CA II


Bioorg Med Chem Lett 15: 5192-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.102
BindingDB Entry DOI: 10.7270/Q20002VN
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM10880
PNG
(AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...)
Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
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12n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of recombinant human cytosolic isozyme CA II


Bioorg Med Chem Lett 15: 5192-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.102
BindingDB Entry DOI: 10.7270/Q20002VN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Steryl-sulfatase


(Homo sapiens (Human))
BDBM50363580
PNG
(CHEMBL1945908)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2NS(=O)(=O)c1cccc(Br)c1 |r|
Show InChI InChI=1S/C24H28BrNO3S/c1-24-12-11-20-19-8-6-17(27)13-15(19)5-7-21(20)22(24)9-10-23(24)26-30(28,29)18-4-2-3-16(25)14-18/h2-4,6,8,13-14,20-23,26-27H,5,7,9-12H2,1H3/t20-,21-,22+,23+,24+/m1/s1
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23n/an/an/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Inhibition of steroid sulfatase using 4-methylumbelliferyl sulfate as substrate by Lineweaver-Burk plot analysis


Bioorg Med Chem 20: 1535-44 (2012)


Article DOI: 10.1016/j.bmc.2011.12.036
BindingDB Entry DOI: 10.7270/Q2CJ8DZ3
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50243240
PNG
((3-((R)-2-((S)-2-((S)-2-((S)-2-((S)-2-amino-3-carb...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](Cc1cccc(c1)C(F)(F)P([O-])([O-])=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(O)=O)C(N)=O |r|
Show InChI InChI=1S/C32H46F2N7O15P/c1-14(2)9-20(26(36)48)39-30(52)21(11-16-5-4-6-17(10-16)32(33,34)57(54,55)56)41-29(51)19(7-8-23(42)43)38-31(53)22(13-25(46)47)40-27(49)15(3)37-28(50)18(35)12-24(44)45/h4-6,10,14-15,18-22H,7-9,11-13,35H2,1-3H3,(H2,36,48)(H,37,50)(H,38,53)(H,39,52)(H,40,49)(H,41,51)(H,42,43)(H,44,45)(H,46,47)(H2,54,55,56)/p-2/t15-,18-,19-,20-,21+,22-/m0/s1
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24n/an/an/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Inhibition of human PTP1B expressed in Escherichia coli BL21(DE3) cells


Bioorg Med Chem 16: 6764-77 (2008)


Article DOI: 10.1016/j.bmc.2008.05.062
BindingDB Entry DOI: 10.7270/Q2930V2P
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50243238
PNG
(({2-Bromo-4-[40-bromo-30-(difluorosulfamoylmethyl)...)
Show SMILES NS(=O)(=O)C(F)(F)c1cc(ccc1Br)-c1ccc(CSCc2ccc(c(Br)c2)C(F)(F)P([O-])([O-])=O)cc1
Show InChI InChI=1S/C22H18Br2F4NO5PS2/c23-19-8-6-16(10-18(19)22(27,28)37(29,33)34)15-4-1-13(2-5-15)11-36-12-14-3-7-17(20(24)9-14)21(25,26)35(30,31)32/h1-10H,11-12H2,(H2,29,33,34)(H2,30,31,32)/p-2
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24n/an/an/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Inhibition of human PTP1B expressed in Escherichia coli BL21(DE3) cells


Bioorg Med Chem 16: 6764-77 (2008)


Article DOI: 10.1016/j.bmc.2008.05.062
BindingDB Entry DOI: 10.7270/Q2930V2P
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM10880
PNG
(AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...)
Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
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25n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of cloned human transmembrane, tumor-associated isozyme CA IX


Bioorg Med Chem Lett 15: 5192-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.102
BindingDB Entry DOI: 10.7270/Q20002VN
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50051829
PNG
(4-methyl-2-oxo-2H-chromen-7-yl sulfamate | CHEMBL1...)
Show SMILES Cc1cc(=O)oc2cc(OS(N)(=O)=O)ccc12
Show InChI InChI=1S/C10H9NO5S/c1-6-4-10(12)15-9-5-7(2-3-8(6)9)16-17(11,13)14/h2-5H,1H3,(H2,11,13,14)
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25n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of recombinant human cytosolic isozyme CA II


Bioorg Med Chem Lett 15: 5192-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.102
BindingDB Entry DOI: 10.7270/Q20002VN
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Steryl-sulfatase


(Homo sapiens (Human))
BDBM50355362
PNG
(CHEMBL1835544)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4c(F)c(O)ccc34)[C@@H]1CC[C@@]2(O)Cc1ccccc1 |r|
Show InChI InChI=1S/C25H29FO2/c1-24-13-11-18-17-9-10-22(27)23(26)20(17)8-7-19(18)21(24)12-14-25(24,28)15-16-5-3-2-4-6-16/h2-6,9-10,18-19,21,27-28H,7-8,11-15H2,1H3/t18-,19-,21+,24+,25-/m1/s1
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30n/an/an/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Inhibition of human steroid sulfatase using 4-methylumbelliferyl sulfate substrate after 10 mins by fluorescence assay


Bioorg Med Chem 19: 5999-6005 (2011)


Article DOI: 10.1016/j.bmc.2011.08.046
BindingDB Entry DOI: 10.7270/Q2FX79VJ
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50134329
PNG
(CHEMBL122708 | Sulfamic acid (11R,12S,15S,16S)-13-...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(OS(N)(=O)=O)ccc34)[C@@H]1CCC2=O
Show InChI InChI=1S/C18H23NO4S/c1-18-9-8-14-13-5-3-12(23-24(19,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16H,2,4,6-9H2,1H3,(H2,19,21,22)/t14-,15-,16+,18+/m1/s1
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30n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of cloned human transmembrane, tumor-associated isozyme CA IX


Bioorg Med Chem Lett 15: 5192-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.102
BindingDB Entry DOI: 10.7270/Q20002VN
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50175010
PNG
((4-methyl-2-oxo-2H-chromen-7-yl)methanesulfonamide...)
Show SMILES Cc1cc(=O)oc2cc(CS(N)(=O)=O)ccc12
Show InChI InChI=1S/C11H11NO4S/c1-7-4-11(13)16-10-5-8(2-3-9(7)10)6-17(12,14)15/h2-5H,6H2,1H3,(H2,12,14,15)
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32n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of recombinant human cytosolic isozyme CA II


Bioorg Med Chem Lett 15: 5192-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.102
BindingDB Entry DOI: 10.7270/Q20002VN
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50134329
PNG
(CHEMBL122708 | Sulfamic acid (11R,12S,15S,16S)-13-...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(OS(N)(=O)=O)ccc34)[C@@H]1CCC2=O
Show InChI InChI=1S/C18H23NO4S/c1-18-9-8-14-13-5-3-12(23-24(19,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16H,2,4,6-9H2,1H3,(H2,19,21,22)/t14-,15-,16+,18+/m1/s1
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37n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of recombinant human cytosolic isozyme CA I


Bioorg Med Chem Lett 15: 5192-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.102
BindingDB Entry DOI: 10.7270/Q20002VN
More data for this
Ligand-Target Pair
Carbonic anhydrase 5A, mitochondrial


(Homo sapiens (Human))
BDBM10880
PNG
(AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...)
Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
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60n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of recombinant human mitochondrial isozyme CA VA


Bioorg Med Chem Lett 15: 5192-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.102
BindingDB Entry DOI: 10.7270/Q20002VN
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50098106
PNG
(CHEMBL24259 | PHENYLSULFAMATE | Sulfamic acid phen...)
Show SMILES NS(=O)(=O)Oc1ccccc1
Show InChI InChI=1S/C6H7NO3S/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)
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63n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of cloned human transmembrane, tumor-associated isozyme CA IX


Bioorg Med Chem Lett 15: 5192-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.102
BindingDB Entry DOI: 10.7270/Q20002VN
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50370690
PNG
(CHEMBL1628081)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(CS(N)(=O)=O)ccc34)[C@@H]1CCC2=O |r|
Show InChI InChI=1S/C19H25NO3S/c1-19-9-8-15-14-4-2-12(11-24(20,22)23)10-13(14)3-5-16(15)17(19)6-7-18(19)21/h2,4,10,15-17H,3,5-9,11H2,1H3,(H2,20,22,23)/t15-,16-,17+,19+/m1/s1
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80n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of recombinant human cytosolic isozyme CA II


Bioorg Med Chem Lett 15: 5192-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.102
BindingDB Entry DOI: 10.7270/Q20002VN
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))
BDBM50355360
PNG
(CHEMBL1835425)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4c(C=O)c(O)ccc34)[C@@H]1CC[C@@]2(O)Cc1ccccc1 |r|
Show InChI InChI=1S/C26H30O3/c1-25-13-11-20-18-9-10-24(28)22(16-27)19(18)7-8-21(20)23(25)12-14-26(25,29)15-17-5-3-2-4-6-17/h2-6,9-10,16,20-21,23,28-29H,7-8,11-15H2,1H3/t20-,21-,23+,25+,26-/m1/s1
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85n/an/an/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Inhibition of human steroid sulfatase using 4-methylumbelliferyl sulfate substrate after 5 mins by Kitz-Wilson plot analysis


Bioorg Med Chem 19: 5999-6005 (2011)


Article DOI: 10.1016/j.bmc.2011.08.046
BindingDB Entry DOI: 10.7270/Q2FX79VJ
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))
BDBM50355362
PNG
(CHEMBL1835544)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4c(F)c(O)ccc34)[C@@H]1CC[C@@]2(O)Cc1ccccc1 |r|
Show InChI InChI=1S/C25H29FO2/c1-24-13-11-18-17-9-10-22(27)23(26)20(17)8-7-19(18)21(24)12-14-25(24,28)15-16-5-3-2-4-6-16/h2-6,9-10,18-19,21,27-28H,7-8,11-15H2,1H3/t18-,19-,21+,24+,25-/m1/s1
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90n/an/an/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Mixed type inhibition of human steroid sulfatase using 4-methylumbelliferyl sulfate substrate by Lineweaver-Burk plot analysis


Bioorg Med Chem 19: 5999-6005 (2011)


Article DOI: 10.1016/j.bmc.2011.08.046
BindingDB Entry DOI: 10.7270/Q2FX79VJ
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50370691
PNG
(CHEMBL1628004)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(F)(F)S(N)(=O)=O)[C@@H]1CCC2=O |r|
Show InChI InChI=1S/C19H23F2NO3S/c1-18-9-8-14-13-5-3-12(19(20,21)26(22,24)25)10-11(13)2-4-15(14)16(18)6-7-17(18)23/h3,5,10,14-16H,2,4,6-9H2,1H3,(H2,22,24,25)/t14-,15-,16+,18+/m1/s1
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96n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of recombinant human cytosolic isozyme CA I


Bioorg Med Chem Lett 15: 5192-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.102
BindingDB Entry DOI: 10.7270/Q20002VN
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50175009
PNG
((4-bromophenyl)difluoromethanesulfonamide | CHEMBL...)
Show SMILES NS(=O)(=O)C(F)(F)c1ccc(Br)cc1
Show InChI InChI=1S/C7H6BrF2NO2S/c8-6-3-1-5(2-4-6)7(9,10)14(11,12)13/h1-4H,(H2,11,12,13)
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98n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of recombinant human cytosolic isozyme CA II


Bioorg Med Chem Lett 15: 5192-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.102
BindingDB Entry DOI: 10.7270/Q20002VN
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50175010
PNG
((4-methyl-2-oxo-2H-chromen-7-yl)methanesulfonamide...)
Show SMILES Cc1cc(=O)oc2cc(CS(N)(=O)=O)ccc12
Show InChI InChI=1S/C11H11NO4S/c1-7-4-11(13)16-10-5-8(2-3-9(7)10)6-17(12,14)15/h2-5H,6H2,1H3,(H2,12,14,15)
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98n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of recombinant human cytosolic isozyme CA I


Bioorg Med Chem Lett 15: 5192-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.102
BindingDB Entry DOI: 10.7270/Q20002VN
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50175002
PNG
(CHEMBL198891 | difluoro(4-methyl-2-oxo-2H-chromen-...)
Show SMILES Cc1cc(=O)oc2cc(ccc12)C(F)(F)S(N)(=O)=O
Show InChI InChI=1S/C11H9F2NO4S/c1-6-4-10(15)18-9-5-7(2-3-8(6)9)11(12,13)19(14,16)17/h2-5H,1H3,(H2,14,16,17)
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104n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of recombinant human cytosolic isozyme CA II


Bioorg Med Chem Lett 15: 5192-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.102
BindingDB Entry DOI: 10.7270/Q20002VN
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))
BDBM50363580
PNG
(CHEMBL1945908)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2NS(=O)(=O)c1cccc(Br)c1 |r|
Show InChI InChI=1S/C24H28BrNO3S/c1-24-12-11-20-19-8-6-17(27)13-15(19)5-7-21(20)22(24)9-10-23(24)26-30(28,29)18-4-2-3-16(25)14-18/h2-4,6,8,13-14,20-23,26-27H,5,7,9-12H2,1H3/t20-,21-,22+,23+,24+/m1/s1
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108n/an/an/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Mixed type inhibition of steroid sulfatase using 4-methylumbelliferyl sulfate as substrate by Lineweaver-Burk plot analysis


Bioorg Med Chem 20: 1535-44 (2012)


Article DOI: 10.1016/j.bmc.2011.12.036
BindingDB Entry DOI: 10.7270/Q2CJ8DZ3
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50175008
PNG
((2-bromophenyl)difluoromethanesulfonamide | CHEMBL...)
Show SMILES NS(=O)(=O)C(F)(F)c1ccccc1Br
Show InChI InChI=1S/C7H6BrF2NO2S/c8-6-4-2-1-3-5(6)7(9,10)14(11,12)13/h1-4H,(H2,11,12,13)
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112n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of recombinant human cytosolic isozyme CA II


Bioorg Med Chem Lett 15: 5192-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.102
BindingDB Entry DOI: 10.7270/Q20002VN
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50175001
PNG
(4-nitrophenyl-difluoromethanesulfonamide | CHEMBL3...)
Show SMILES NS(=O)(=O)C(F)(F)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C7H6F2N2O4S/c8-7(9,16(10,14)15)5-1-3-6(4-2-5)11(12)13/h1-4H,(H2,10,14,15)
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113n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of recombinant human cytosolic isozyme CA II


Bioorg Med Chem Lett 15: 5192-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.102
BindingDB Entry DOI: 10.7270/Q20002VN
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50370690
PNG
(CHEMBL1628081)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(CS(N)(=O)=O)ccc34)[C@@H]1CCC2=O |r|
Show InChI InChI=1S/C19H25NO3S/c1-19-9-8-15-14-4-2-12(11-24(20,22)23)10-13(14)3-5-16(15)17(19)6-7-18(19)21/h2,4,10,15-17H,3,5-9,11H2,1H3,(H2,20,22,23)/t15-,16-,17+,19+/m1/s1
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116n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of recombinant human cytosolic isozyme CA I


Bioorg Med Chem Lett 15: 5192-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.102
BindingDB Entry DOI: 10.7270/Q20002VN
More data for this
Ligand-Target Pair
Carbonic anhydrase 5A, mitochondrial


(Homo sapiens (Human))
BDBM50175011
PNG
(4-methylphenyl-difluoromethanesulfonamide | CHEMBL...)
Show SMILES Cc1ccc(cc1)C(F)(F)S(N)(=O)=O
Show InChI InChI=1S/C8H9F2NO2S/c1-6-2-4-7(5-3-6)8(9,10)14(11,12)13/h2-5H,1H3,(H2,11,12,13)
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128n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of recombinant human mitochondrial isozyme CA VA


Bioorg Med Chem Lett 15: 5192-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.102
BindingDB Entry DOI: 10.7270/Q20002VN
More data for this
Ligand-Target Pair
Carbonic anhydrase 5A, mitochondrial


(Homo sapiens (Human))
BDBM50370691
PNG
(CHEMBL1628004)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(F)(F)S(N)(=O)=O)[C@@H]1CCC2=O |r|
Show InChI InChI=1S/C19H23F2NO3S/c1-18-9-8-14-13-5-3-12(19(20,21)26(22,24)25)10-11(13)2-4-15(14)16(18)6-7-17(18)23/h3,5,10,14-16H,2,4,6-9H2,1H3,(H2,22,24,25)/t14-,15-,16+,18+/m1/s1
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129n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of recombinant human mitochondrial isozyme CA VA


Bioorg Med Chem Lett 15: 5192-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.102
BindingDB Entry DOI: 10.7270/Q20002VN
More data for this
Ligand-Target Pair
Carbonic anhydrase 5A, mitochondrial


(Homo sapiens (Human))
BDBM50175001
PNG
(4-nitrophenyl-difluoromethanesulfonamide | CHEMBL3...)
Show SMILES NS(=O)(=O)C(F)(F)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C7H6F2N2O4S/c8-7(9,16(10,14)15)5-1-3-6(4-2-5)11(12)13/h1-4H,(H2,10,14,15)
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153n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of recombinant human mitochondrial isozyme CA VA


Bioorg Med Chem Lett 15: 5192-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.102
BindingDB Entry DOI: 10.7270/Q20002VN
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50175007
PNG
(CHEMBL371870 | phenyldifluoromethanesulfonamide)
Show SMILES NS(=O)(=O)C(F)(F)c1ccccc1
Show InChI InChI=1S/C7H7F2NO2S/c8-7(9,13(10,11)12)6-4-2-1-3-5-6/h1-5H,(H2,10,11,12)
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156n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of recombinant human cytosolic isozyme CA II


Bioorg Med Chem Lett 15: 5192-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.102
BindingDB Entry DOI: 10.7270/Q20002VN
More data for this
Ligand-Target Pair
Carbonic anhydrase 5A, mitochondrial


(Homo sapiens (Human))
BDBM50175006
PNG
(3-bromophenyl-difluoromethanesulfonamide | CHEMBL2...)
Show SMILES NS(=O)(=O)C(F)(F)c1cccc(Br)c1
Show InChI InChI=1S/C7H6BrF2NO2S/c8-6-3-1-2-5(4-6)7(9,10)14(11,12)13/h1-4H,(H2,11,12,13)
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160n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of recombinant human mitochondrial isozyme CA VA


Bioorg Med Chem Lett 15: 5192-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.102
BindingDB Entry DOI: 10.7270/Q20002VN
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50175002
PNG
(CHEMBL198891 | difluoro(4-methyl-2-oxo-2H-chromen-...)
Show SMILES Cc1cc(=O)oc2cc(ccc12)C(F)(F)S(N)(=O)=O
Show InChI InChI=1S/C11H9F2NO4S/c1-6-4-10(15)18-9-5-7(2-3-8(6)9)11(12,13)19(14,16)17/h2-5H,1H3,(H2,14,16,17)
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195n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of cloned human transmembrane, tumor-associated isozyme CA IX


Bioorg Med Chem Lett 15: 5192-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.102
BindingDB Entry DOI: 10.7270/Q20002VN
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50370690
PNG
(CHEMBL1628081)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(CS(N)(=O)=O)ccc34)[C@@H]1CCC2=O |r|
Show InChI InChI=1S/C19H25NO3S/c1-19-9-8-15-14-4-2-12(11-24(20,22)23)10-13(14)3-5-16(15)17(19)6-7-18(19)21/h2,4,10,15-17H,3,5-9,11H2,1H3,(H2,20,22,23)/t15-,16-,17+,19+/m1/s1
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208n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of cloned human transmembrane, tumor-associated isozyme CA IX


Bioorg Med Chem Lett 15: 5192-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.102
BindingDB Entry DOI: 10.7270/Q20002VN
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50175010
PNG
((4-methyl-2-oxo-2H-chromen-7-yl)methanesulfonamide...)
Show SMILES Cc1cc(=O)oc2cc(CS(N)(=O)=O)ccc12
Show InChI InChI=1S/C11H11NO4S/c1-7-4-11(13)16-10-5-8(2-3-9(7)10)6-17(12,14)15/h2-5H,6H2,1H3,(H2,12,14,15)
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240n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of cloned human transmembrane, tumor-associated isozyme CA IX


Bioorg Med Chem Lett 15: 5192-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.102
BindingDB Entry DOI: 10.7270/Q20002VN
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM10880
PNG
(AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...)
Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
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250n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of recombinant human cytosolic isozyme CA I


Bioorg Med Chem Lett 15: 5192-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.102
BindingDB Entry DOI: 10.7270/Q20002VN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50175011
PNG
(4-methylphenyl-difluoromethanesulfonamide | CHEMBL...)
Show SMILES Cc1ccc(cc1)C(F)(F)S(N)(=O)=O
Show InChI InChI=1S/C8H9F2NO2S/c1-6-2-4-7(5-3-6)8(9,10)14(11,12)13/h2-5H,1H3,(H2,11,12,13)
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250n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of cloned human transmembrane, tumor-associated isozyme CA IX


Bioorg Med Chem Lett 15: 5192-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.102
BindingDB Entry DOI: 10.7270/Q20002VN
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))
BDBM50355372
PNG
(CHEMBL482212)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)Cc1ccccc1
Show InChI InChI=1S/C25H30O2/c1-24-13-11-21-20-10-8-19(26)15-18(20)7-9-22(21)23(24)12-14-25(24,27)16-17-5-3-2-4-6-17/h2-6,8,10,15,21-23,26-27H,7,9,11-14,16H2,1H3/t21-,22-,23+,24+,25-/m1/s1
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250n/an/an/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Inhibition of human steroid sulfatase using 4-methylumbelliferyl sulfate substrate after 10 mins by fluorescence assay


Bioorg Med Chem 19: 5999-6005 (2011)


Article DOI: 10.1016/j.bmc.2011.08.046
BindingDB Entry DOI: 10.7270/Q2FX79VJ
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50175009
PNG
((4-bromophenyl)difluoromethanesulfonamide | CHEMBL...)
Show SMILES NS(=O)(=O)C(F)(F)c1ccc(Br)cc1
Show InChI InChI=1S/C7H6BrF2NO2S/c8-6-3-1-5(2-4-6)7(9,10)14(11,12)13/h1-4H,(H2,11,12,13)
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273n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of recombinant human cytosolic isozyme CA I


Bioorg Med Chem Lett 15: 5192-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.102
BindingDB Entry DOI: 10.7270/Q20002VN
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50175011
PNG
(4-methylphenyl-difluoromethanesulfonamide | CHEMBL...)
Show SMILES Cc1ccc(cc1)C(F)(F)S(N)(=O)=O
Show InChI InChI=1S/C8H9F2NO2S/c1-6-2-4-7(5-3-6)8(9,10)14(11,12)13/h2-5H,1H3,(H2,11,12,13)
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348n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of recombinant human cytosolic isozyme CA II


Bioorg Med Chem Lett 15: 5192-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.102
BindingDB Entry DOI: 10.7270/Q20002VN
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50175007
PNG
(CHEMBL371870 | phenyldifluoromethanesulfonamide)
Show SMILES NS(=O)(=O)C(F)(F)c1ccccc1
Show InChI InChI=1S/C7H7F2NO2S/c8-7(9,13(10,11)12)6-4-2-1-3-5-6/h1-5H,(H2,10,11,12)
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357n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of recombinant human cytosolic isozyme CA I


Bioorg Med Chem Lett 15: 5192-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.102
BindingDB Entry DOI: 10.7270/Q20002VN
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50175002
PNG
(CHEMBL198891 | difluoro(4-methyl-2-oxo-2H-chromen-...)
Show SMILES Cc1cc(=O)oc2cc(ccc12)C(F)(F)S(N)(=O)=O
Show InChI InChI=1S/C11H9F2NO4S/c1-6-4-10(15)18-9-5-7(2-3-8(6)9)11(12,13)19(14,16)17/h2-5H,1H3,(H2,14,16,17)
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415n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of recombinant human cytosolic isozyme CA I


Bioorg Med Chem Lett 15: 5192-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.102
BindingDB Entry DOI: 10.7270/Q20002VN
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50175006
PNG
(3-bromophenyl-difluoromethanesulfonamide | CHEMBL2...)
Show SMILES NS(=O)(=O)C(F)(F)c1cccc(Br)c1
Show InChI InChI=1S/C7H6BrF2NO2S/c8-6-3-1-2-5(4-6)7(9,10)14(11,12)13/h1-4H,(H2,11,12,13)
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565n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of recombinant human cytosolic isozyme CA II


Bioorg Med Chem Lett 15: 5192-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.102
BindingDB Entry DOI: 10.7270/Q20002VN
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50175005
PNG
(CHEMBL369953 | phenylmethanesulfonamide)
Show SMILES NS(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C7H9NO2S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10)
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645n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of recombinant human cytosolic isozyme CA II


Bioorg Med Chem Lett 15: 5192-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.102
BindingDB Entry DOI: 10.7270/Q20002VN
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50370691
PNG
(CHEMBL1628004)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(F)(F)S(N)(=O)=O)[C@@H]1CCC2=O |r|
Show InChI InChI=1S/C19H23F2NO3S/c1-18-9-8-14-13-5-3-12(19(20,21)26(22,24)25)10-11(13)2-4-15(14)16(18)6-7-17(18)23/h3,5,10,14-16H,2,4,6-9H2,1H3,(H2,22,24,25)/t14-,15-,16+,18+/m1/s1
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670n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of recombinant human cytosolic isozyme CA II


Bioorg Med Chem Lett 15: 5192-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.102
BindingDB Entry DOI: 10.7270/Q20002VN
More data for this
Ligand-Target Pair
Carbonic anhydrase 5A, mitochondrial


(Homo sapiens (Human))
BDBM50175008
PNG
((2-bromophenyl)difluoromethanesulfonamide | CHEMBL...)
Show SMILES NS(=O)(=O)C(F)(F)c1ccccc1Br
Show InChI InChI=1S/C7H6BrF2NO2S/c8-6-4-2-1-3-5(6)7(9,10)14(11,12)13/h1-4H,(H2,11,12,13)
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714n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of recombinant human mitochondrial isozyme CA VA


Bioorg Med Chem Lett 15: 5192-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.102
BindingDB Entry DOI: 10.7270/Q20002VN
More data for this
Ligand-Target Pair
Carbonic anhydrase 5A, mitochondrial


(Homo sapiens (Human))
BDBM50175007
PNG
(CHEMBL371870 | phenyldifluoromethanesulfonamide)
Show SMILES NS(=O)(=O)C(F)(F)c1ccccc1
Show InChI InChI=1S/C7H7F2NO2S/c8-7(9,13(10,11)12)6-4-2-1-3-5-6/h1-5H,(H2,10,11,12)
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785n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of recombinant human mitochondrial isozyme CA VA


Bioorg Med Chem Lett 15: 5192-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.102
BindingDB Entry DOI: 10.7270/Q20002VN
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50107741
PNG
(4-[3,5-di(4-difluorophosphonatephenethylcarboxamid...)
Show SMILES [O-]C(=O)c1ccc(CNC(=O)c2cc(NC(=O)CCc3ccc(cc3)C(F)(F)P([O-])([O-])=O)cc(NC(=O)CCc3ccc(cc3)C(F)(F)P([O-])([O-])=O)c2)cc1
Show InChI InChI=1S/C35H33F4N3O11P2/c36-34(37,54(48,49)50)26-11-3-21(4-12-26)7-15-30(43)41-28-17-25(32(45)40-20-23-1-9-24(10-2-23)33(46)47)18-29(19-28)42-31(44)16-8-22-5-13-27(14-6-22)35(38,39)55(51,52)53/h1-6,9-14,17-19H,7-8,15-16,20H2,(H,40,45)(H,41,43)(H,42,44)(H,46,47)(H2,48,49,50)(H2,51,52,53)/p-5
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930n/an/an/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Binding affinity towards the binding site in PTP1B enzyme


J Med Chem 44: 4584-94 (2001)


BindingDB Entry DOI: 10.7270/Q21Z455D
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50175011
PNG
(4-methylphenyl-difluoromethanesulfonamide | CHEMBL...)
Show SMILES Cc1ccc(cc1)C(F)(F)S(N)(=O)=O
Show InChI InChI=1S/C8H9F2NO2S/c1-6-2-4-7(5-3-6)8(9,10)14(11,12)13/h2-5H,1H3,(H2,11,12,13)
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952n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of recombinant human cytosolic isozyme CA I


Bioorg Med Chem Lett 15: 5192-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.102
BindingDB Entry DOI: 10.7270/Q20002VN
More data for this
Ligand-Target Pair
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