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Compile Data Set for Download or QSAR

Found 270 hits with Last Name = 'pinard' and Initial = 'm'   
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
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50066126
PNG
(CHEMBL3402966)
Show SMILES NS(=O)(=O)c1ccc(OCc2ccc(cc2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C13H12N2O5S/c14-21(18,19)13-7-5-12(6-8-13)20-9-10-1-3-11(4-2-10)15(16)17/h1-8H,9H2,(H2,14,18,19)
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0.720n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA-12 after 15 mins by stopped-flow CO2 hydrase assay


Bioorg Med Chem 23: 1828-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.027
BindingDB Entry DOI: 10.7270/Q2KS6T6Q
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50066128
PNG
(CHEMBL3402964)
Show SMILES NS(=O)(=O)c1ccc(OCc2c(F)c(F)c(F)c(F)c2F)cc1
Show InChI InChI=1S/C13H8F5NO3S/c14-9-8(10(15)12(17)13(18)11(9)16)5-22-6-1-3-7(4-2-6)23(19,20)21/h1-4H,5H2,(H2,19,20,21)
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0.75n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA-12 after 15 mins by stopped-flow CO2 hydrase assay


Bioorg Med Chem 23: 1828-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.027
BindingDB Entry DOI: 10.7270/Q2KS6T6Q
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50066128
PNG
(CHEMBL3402964)
Show SMILES NS(=O)(=O)c1ccc(OCc2c(F)c(F)c(F)c(F)c2F)cc1
Show InChI InChI=1S/C13H8F5NO3S/c14-9-8(10(15)12(17)13(18)11(9)16)5-22-6-1-3-7(4-2-6)23(19,20)21/h1-4H,5H2,(H2,19,20,21)
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0.860n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA-9 after 15 mins by stopped-flow CO2 hydrase assay


Bioorg Med Chem 23: 1828-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.027
BindingDB Entry DOI: 10.7270/Q2KS6T6Q
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50066121
PNG
(CHEMBL3402971)
Show SMILES NS(=O)(=O)c1nc2ccc(OCc3ccccc3)cc2s1
Show InChI InChI=1S/C14H12N2O3S2/c15-21(17,18)14-16-12-7-6-11(8-13(12)20-14)19-9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,15,17,18)
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0.890n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA-9 after 15 mins by stopped-flow CO2 hydrase assay


Bioorg Med Chem 23: 1828-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.027
BindingDB Entry DOI: 10.7270/Q2KS6T6Q
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50066126
PNG
(CHEMBL3402966)
Show SMILES NS(=O)(=O)c1ccc(OCc2ccc(cc2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C13H12N2O5S/c14-21(18,19)13-7-5-12(6-8-13)20-9-10-1-3-11(4-2-10)15(16)17/h1-8H,9H2,(H2,14,18,19)
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0.900n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA-7 after 15 mins by stopped-flow CO2 hydrase assay


Bioorg Med Chem 23: 1828-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.027
BindingDB Entry DOI: 10.7270/Q2KS6T6Q
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50028265
PNG
(CHEMBL3342252)
Show SMILES COC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)OS(N)(=O)=O |r|
Show InChI InChI=1/C20H30N2O16S2/c1-9(23)33-8-15-16(34-10(2)24)17(35-11(3)25)18(36-12(4)26)20(37-15)39(28,29)22-7-13(38-40(21,30)31)6-14(22)19(27)32-5/h13-18,20H,6-8H2,1-5H3,(H2,21,30,31)/t13-,14+,15-,16-,17+,18-,20+/s2
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1n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA12 expressed in Escherichia coli by stopped flow CO2 hydration assay


J Med Chem 58: 6630-8 (2015)


BindingDB Entry DOI: 10.7270/Q24F1SHZ
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50066125
PNG
(CHEMBL3402967)
Show SMILES NS(=O)(=O)c1ccc(OCCc2ccccc2)cc1
Show InChI InChI=1S/C14H15NO3S/c15-19(16,17)14-8-6-13(7-9-14)18-11-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H2,15,16,17)
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1.20n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA-12 after 15 mins by stopped-flow CO2 hydrase assay


Bioorg Med Chem 23: 1828-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.027
BindingDB Entry DOI: 10.7270/Q2KS6T6Q
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50066126
PNG
(CHEMBL3402966)
Show SMILES NS(=O)(=O)c1ccc(OCc2ccc(cc2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C13H12N2O5S/c14-21(18,19)13-7-5-12(6-8-13)20-9-10-1-3-11(4-2-10)15(16)17/h1-8H,9H2,(H2,14,18,19)
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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 human recombinant CA-9 after 15 mins by stopped-flow CO2 hydrase assay


Bioorg Med Chem 23: 1828-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.027
BindingDB Entry DOI: 10.7270/Q2KS6T6Q
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50066126
PNG
(CHEMBL3402966)
Show SMILES NS(=O)(=O)c1ccc(OCc2ccc(cc2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C13H12N2O5S/c14-21(18,19)13-7-5-12(6-8-13)20-9-10-1-3-11(4-2-10)15(16)17/h1-8H,9H2,(H2,14,18,19)
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1.40n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA-2 after 15 mins by stopped-flow CO2 hydrase assay


Bioorg Med Chem 23: 1828-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.027
BindingDB Entry DOI: 10.7270/Q2KS6T6Q
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50028267
PNG
(CHEMBL3342250)
Show SMILES CC(=O)OC[C@H]1O[C@H]([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)S(=O)(=O)N1CCC(CC1)OS(N)(=O)=O |r|
Show InChI InChI=1/C19H30N2O14S2/c1-10(22)30-9-15-16(31-11(2)23)17(32-12(3)24)18(33-13(4)25)19(34-15)36(26,27)21-7-5-14(6-8-21)35-37(20,28)29/h14-19H,5-9H2,1-4H3,(H2,20,28,29)/t15-,16-,17+,18-,19+/s2
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2n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA9 expressed in Escherichia coli by stopped flow CO2 hydration assay


J Med Chem 58: 6630-8 (2015)


BindingDB Entry DOI: 10.7270/Q24F1SHZ
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50108106
PNG
(CHEMBL3601602)
Show SMILES CC(=O)OC[C@H]1O[C@H]([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)S(=O)(=O)NCCCCCOS(N)(=O)=O |r|
Show InChI InChI=1/C19H32N2O14S2/c1-11(22)30-10-15-16(32-12(2)23)17(33-13(3)24)18(34-14(4)25)19(35-15)36(26,27)21-8-6-5-7-9-31-37(20,28)29/h15-19,21H,5-10H2,1-4H3,(H2,20,28,29)/t15-,16-,17+,18-,19+/s2
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2n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA9 expressed in Escherichia coli by stopped flow CO2 hydration assay


J Med Chem 58: 6630-8 (2015)


BindingDB Entry DOI: 10.7270/Q24F1SHZ
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50028265
PNG
(CHEMBL3342252)
Show SMILES COC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)OS(N)(=O)=O |r|
Show InChI InChI=1/C20H30N2O16S2/c1-9(23)33-8-15-16(34-10(2)24)17(35-11(3)25)18(36-12(4)26)20(37-15)39(28,29)22-7-13(38-40(21,30)31)6-14(22)19(27)32-5/h13-18,20H,6-8H2,1-5H3,(H2,21,30,31)/t13-,14+,15-,16-,17+,18-,20+/s2
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2n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA9 expressed in Escherichia coli by stopped flow CO2 hydration assay


J Med Chem 58: 6630-8 (2015)


BindingDB Entry DOI: 10.7270/Q24F1SHZ
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50066131
PNG
(CHEMBL3402961)
Show SMILES NS(=O)(=O)c1ccc(OCC#C)cc1
Show InChI InChI=1S/C9H9NO3S/c1-2-7-13-8-3-5-9(6-4-8)14(10,11)12/h1,3-6H,7H2,(H2,10,11,12)
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2.30n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA-12 after 15 mins by stopped-flow CO2 hydrase assay


Bioorg Med Chem 23: 1828-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.027
BindingDB Entry DOI: 10.7270/Q2KS6T6Q
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50066125
PNG
(CHEMBL3402967)
Show SMILES NS(=O)(=O)c1ccc(OCCc2ccccc2)cc1
Show InChI InChI=1S/C14H15NO3S/c15-19(16,17)14-8-6-13(7-9-14)18-11-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H2,15,16,17)
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2.40n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA-9 after 15 mins by stopped-flow CO2 hydrase assay


Bioorg Med Chem 23: 1828-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.027
BindingDB Entry DOI: 10.7270/Q2KS6T6Q
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(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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2.5n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA-7 after 15 mins by stopped-flow CO2 hydrase assay


Bioorg Med Chem 23: 1828-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.027
BindingDB Entry DOI: 10.7270/Q2KS6T6Q
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50066121
PNG
(CHEMBL3402971)
Show SMILES NS(=O)(=O)c1nc2ccc(OCc3ccccc3)cc2s1
Show InChI InChI=1S/C14H12N2O3S2/c15-21(17,18)14-16-12-7-6-11(8-13(12)20-14)19-9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,15,17,18)
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2.5n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA-12 after 15 mins by stopped-flow CO2 hydrase assay


Bioorg Med Chem 23: 1828-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.027
BindingDB Entry DOI: 10.7270/Q2KS6T6Q
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50066127
PNG
(CHEMBL3402965)
Show SMILES NS(=O)(=O)c1ccc(OCc2ccc(Br)cc2)cc1
Show InChI InChI=1S/C13H12BrNO3S/c14-11-3-1-10(2-4-11)9-18-12-5-7-13(8-6-12)19(15,16)17/h1-8H,9H2,(H2,15,16,17)
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3.5n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA-9 after 15 mins by stopped-flow CO2 hydrase assay


Bioorg Med Chem 23: 1828-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.027
BindingDB Entry DOI: 10.7270/Q2KS6T6Q
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50031536
PNG
(CHEMBL3359176)
Show SMILES NS(=O)(=O)c1ccc(OCCCCNC(=S)Nc2ccc(c(c2)C(O)=O)-c2c3ccc(O)cc3oc3cc(=O)ccc23)cc1 |(17.82,-8.72,;16.48,-9.49,;14.94,-9.49,;15.72,-8.15,;16.48,-11.04,;15.14,-11.81,;15.14,-13.35,;16.48,-14.12,;16.48,-15.67,;17.82,-16.44,;17.82,-17.98,;19.15,-18.75,;19.16,-20.29,;20.49,-21.06,;20.52,-22.6,;21.87,-23.34,;19.2,-23.39,;19.23,-24.93,;17.9,-25.74,;17.93,-27.27,;19.28,-28.02,;20.6,-27.22,;20.58,-25.68,;21.95,-27.97,;23.27,-27.18,;20.59,-28.7,;19.3,-29.55,;17.98,-30.34,;16.64,-29.6,;15.33,-30.4,;15.36,-31.93,;14.05,-32.72,;16.7,-32.67,;18.01,-31.88,;19.36,-32.62,;20.67,-31.83,;22.02,-32.57,;23.33,-31.78,;24.67,-32.53,;23.3,-30.25,;21.97,-29.52,;20.64,-30.3,;17.82,-13.34,;17.81,-11.8,)|
Show InChI InChI=1S/C31H27N3O8S2/c32-44(39,40)22-8-6-21(7-9-22)41-14-2-1-13-33-31(43)34-18-3-10-23(26(15-18)30(37)38)29-24-11-4-19(35)16-27(24)42-28-17-20(36)5-12-25(28)29/h3-12,15-17,35H,1-2,13-14H2,(H,37,38)(H2,32,39,40)(H2,33,34,43)
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3.90n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA-2 by stopped flow CO2 hydrase assay


J Med Chem 57: 9673-86 (2014)


Article DOI: 10.1021/jm501497m
BindingDB Entry DOI: 10.7270/Q2CR5W08
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50031586
PNG
(CHEMBL3359173)
Show SMILES [O-]C(=O)C(F)(F)F.NS(=O)(=O)c1ccc(OCCCCCC[NH3+])cc1
Show InChI InChI=1S/C12H20N2O3S/c13-9-3-1-2-4-10-17-11-5-7-12(8-6-11)18(14,15)16/h5-8H,1-4,9-10,13H2,(H2,14,15,16)/p+1
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3.90n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA-2 by stopped flow CO2 hydrase assay


J Med Chem 57: 9673-86 (2014)


Article DOI: 10.1021/jm501497m
BindingDB Entry DOI: 10.7270/Q2CR5W08
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50066119
PNG
(CHEMBL3402974)
Show SMILES NS(=O)(=O)c1ccc2N(CCc2c1)C(=O)C(F)(F)F
Show InChI InChI=1S/C10H9F3N2O3S/c11-10(12,13)9(16)15-4-3-6-5-7(19(14,17)18)1-2-8(6)15/h1-2,5H,3-4H2,(H2,14,17,18)
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4.10n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA-12 after 15 mins by stopped-flow CO2 hydrase assay


Bioorg Med Chem 23: 1828-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.027
BindingDB Entry DOI: 10.7270/Q2KS6T6Q
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50031535
PNG
(CHEMBL3359175)
Show SMILES NS(=O)(=O)c1ccc(OCCCNC(=S)Nc2ccc(c(c2)C(O)=O)-c2c3ccc(O)cc3oc3cc(=O)ccc23)cc1 |(5.03,-15.71,;5.03,-17.25,;4.25,-18.58,;3.48,-17.24,;6.36,-18.02,;6.36,-19.57,;7.7,-20.34,;9.04,-19.57,;10.37,-20.34,;11.71,-19.57,;13.05,-20.34,;14.38,-19.57,;15.72,-20.34,;15.75,-21.88,;17.1,-22.63,;14.42,-22.68,;14.45,-24.22,;13.13,-25.02,;13.16,-26.56,;14.5,-27.3,;15.83,-26.51,;15.8,-24.97,;17.18,-27.26,;18.5,-26.47,;15.82,-27.99,;14.52,-28.84,;13.21,-29.63,;11.86,-28.89,;10.55,-29.69,;10.58,-31.22,;9.27,-32.01,;11.92,-31.97,;13.24,-31.17,;14.58,-31.91,;15.9,-31.12,;17.24,-31.86,;18.55,-31.07,;19.9,-31.82,;18.52,-29.53,;17.2,-28.8,;15.86,-29.59,;9.03,-18.02,;7.7,-17.25,)|
Show InChI InChI=1S/C30H25N3O8S2/c31-43(38,39)21-7-5-20(6-8-21)40-13-1-12-32-30(42)33-17-2-9-22(25(14-17)29(36)37)28-23-10-3-18(34)15-26(23)41-27-16-19(35)4-11-24(27)28/h2-11,14-16,34H,1,12-13H2,(H,36,37)(H2,31,38,39)(H2,32,33,42)
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4.60n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA-2 by stopped flow CO2 hydrase assay


J Med Chem 57: 9673-86 (2014)


Article DOI: 10.1021/jm501497m
BindingDB Entry DOI: 10.7270/Q2CR5W08
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50066118
PNG
(CHEMBL3402973)
Show SMILES NS(=O)(=O)c1ccc(cc1)N(CC#C)CC#C
Show InChI InChI=1S/C12H12N2O2S/c1-3-9-14(10-4-2)11-5-7-12(8-6-11)17(13,15)16/h1-2,5-8H,9-10H2,(H2,13,15,16)
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4.90n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA-12 after 15 mins by stopped-flow CO2 hydrase assay


Bioorg Med Chem 23: 1828-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.027
BindingDB Entry DOI: 10.7270/Q2KS6T6Q
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50031577
PNG
(CHEMBL3359164)
Show SMILES CC(C)(C)OC(=O)NCCOc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C13H20N2O5S/c1-13(2,3)20-12(16)15-8-9-19-10-4-6-11(7-5-10)21(14,17)18/h4-7H,8-9H2,1-3H3,(H,15,16)(H2,14,17,18)
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5n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA-2 by stopped flow CO2 hydrase assay


J Med Chem 57: 9673-86 (2014)


Article DOI: 10.1021/jm501497m
BindingDB Entry DOI: 10.7270/Q2CR5W08
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50031534
PNG
(CHEMBL3359174)
Show SMILES NS(=O)(=O)c1ccc(OCCNC(=S)Nc2ccc(c(c2)C(O)=O)-c2c3ccc(O)cc3oc3cc(=O)ccc23)cc1 |(8.83,2.51,;7.49,1.74,;5.95,1.75,;6.73,3.08,;7.49,.21,;6.15,-.57,;6.15,-2.11,;7.48,-2.89,;7.48,-4.43,;8.82,-5.2,;8.82,-6.74,;10.15,-7.51,;10.22,-9.05,;11.58,-9.77,;8.91,-9.88,;8.98,-11.42,;7.67,-12.25,;7.73,-13.78,;9.09,-14.5,;10.4,-13.67,;10.34,-12.14,;11.76,-14.39,;13.07,-13.57,;10.42,-15.15,;9.15,-16.03,;7.85,-16.85,;6.49,-16.14,;5.2,-16.96,;5.27,-18.49,;3.97,-19.31,;6.62,-19.21,;7.92,-18.39,;9.28,-19.1,;10.57,-18.28,;11.93,-18.99,;13.23,-18.16,;14.58,-18.88,;13.16,-16.63,;11.82,-15.93,;10.5,-16.74,;8.82,-2.11,;8.82,-.57,)|
Show InChI InChI=1S/C29H23N3O8S2/c30-42(37,38)20-6-4-19(5-7-20)39-12-11-31-29(41)32-16-1-8-21(24(13-16)28(35)36)27-22-9-2-17(33)14-25(22)40-26-15-18(34)3-10-23(26)27/h1-10,13-15,33H,11-12H2,(H,35,36)(H2,30,37,38)(H2,31,32,41)
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5n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA-2 by stopped flow CO2 hydrase assay


J Med Chem 57: 9673-86 (2014)


Article DOI: 10.1021/jm501497m
BindingDB Entry DOI: 10.7270/Q2CR5W08
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50031578
PNG
(CHEMBL3359165)
Show SMILES CC(C)(C)OC(=O)NCCCOc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C14H22N2O5S/c1-14(2,3)21-13(17)16-9-4-10-20-11-5-7-12(8-6-11)22(15,18)19/h5-8H,4,9-10H2,1-3H3,(H,16,17)(H2,15,18,19)
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5.10n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA-2 by stopped flow CO2 hydrase assay


J Med Chem 57: 9673-86 (2014)


Article DOI: 10.1021/jm501497m
BindingDB Entry DOI: 10.7270/Q2CR5W08
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50031581
PNG
(CHEMBL3359168)
Show SMILES CC(C)(C)OC(=O)NCCCCCCOc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C17H28N2O5S/c1-17(2,3)24-16(20)19-12-6-4-5-7-13-23-14-8-10-15(11-9-14)25(18,21)22/h8-11H,4-7,12-13H2,1-3H3,(H,19,20)(H2,18,21,22)
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5.20n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA-2 by stopped flow CO2 hydrase assay


J Med Chem 57: 9673-86 (2014)


Article DOI: 10.1021/jm501497m
BindingDB Entry DOI: 10.7270/Q2CR5W08
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50031577
PNG
(CHEMBL3359164)
Show SMILES CC(C)(C)OC(=O)NCCOc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C13H20N2O5S/c1-13(2,3)20-12(16)15-8-9-19-10-4-6-11(7-5-10)21(14,17)18/h4-7H,8-9H2,1-3H3,(H,15,16)(H2,14,17,18)
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5.30n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA-1 by stopped flow CO2 hydrase assay


J Med Chem 57: 9673-86 (2014)


Article DOI: 10.1021/jm501497m
BindingDB Entry DOI: 10.7270/Q2CR5W08
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50031580
PNG
(CHEMBL3359167)
Show SMILES CC(C)(C)OC(=O)NCCCCCOc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C16H26N2O5S/c1-16(2,3)23-15(19)18-11-5-4-6-12-22-13-7-9-14(10-8-13)24(17,20)21/h7-10H,4-6,11-12H2,1-3H3,(H,18,19)(H2,17,20,21)
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5.5n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA-2 by stopped flow CO2 hydrase assay


J Med Chem 57: 9673-86 (2014)


Article DOI: 10.1021/jm501497m
BindingDB Entry DOI: 10.7270/Q2CR5W08
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50031535
PNG
(CHEMBL3359175)
Show SMILES NS(=O)(=O)c1ccc(OCCCNC(=S)Nc2ccc(c(c2)C(O)=O)-c2c3ccc(O)cc3oc3cc(=O)ccc23)cc1 |(5.03,-15.71,;5.03,-17.25,;4.25,-18.58,;3.48,-17.24,;6.36,-18.02,;6.36,-19.57,;7.7,-20.34,;9.04,-19.57,;10.37,-20.34,;11.71,-19.57,;13.05,-20.34,;14.38,-19.57,;15.72,-20.34,;15.75,-21.88,;17.1,-22.63,;14.42,-22.68,;14.45,-24.22,;13.13,-25.02,;13.16,-26.56,;14.5,-27.3,;15.83,-26.51,;15.8,-24.97,;17.18,-27.26,;18.5,-26.47,;15.82,-27.99,;14.52,-28.84,;13.21,-29.63,;11.86,-28.89,;10.55,-29.69,;10.58,-31.22,;9.27,-32.01,;11.92,-31.97,;13.24,-31.17,;14.58,-31.91,;15.9,-31.12,;17.24,-31.86,;18.55,-31.07,;19.9,-31.82,;18.52,-29.53,;17.2,-28.8,;15.86,-29.59,;9.03,-18.02,;7.7,-17.25,)|
Show InChI InChI=1S/C30H25N3O8S2/c31-43(38,39)21-7-5-20(6-8-21)40-13-1-12-32-30(42)33-17-2-9-22(25(14-17)29(36)37)28-23-10-3-18(34)15-26(23)41-27-16-19(35)4-11-24(27)28/h2-11,14-16,34H,1,12-13H2,(H,36,37)(H2,31,38,39)(H2,32,33,42)
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5.70n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA-12 by stopped flow CO2 hydrase assay


J Med Chem 57: 9673-86 (2014)


Article DOI: 10.1021/jm501497m
BindingDB Entry DOI: 10.7270/Q2CR5W08
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(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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5.70n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA-12 after 15 mins by stopped-flow CO2 hydrase assay


Bioorg Med Chem 23: 1828-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.027
BindingDB Entry DOI: 10.7270/Q2KS6T6Q
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(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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5.70n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA-12 by stopped flow CO2 hydrase assay


J Med Chem 57: 9673-86 (2014)


Article DOI: 10.1021/jm501497m
BindingDB Entry DOI: 10.7270/Q2CR5W08
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50031579
PNG
(CHEMBL3359166)
Show SMILES CC(C)(C)OC(=O)NCCCCOc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C15H24N2O5S/c1-15(2,3)22-14(18)17-10-4-5-11-21-12-6-8-13(9-7-12)23(16,19)20/h6-9H,4-5,10-11H2,1-3H3,(H,17,18)(H2,16,19,20)
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5.70n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA-2 by stopped flow CO2 hydrase assay


J Med Chem 57: 9673-86 (2014)


Article DOI: 10.1021/jm501497m
BindingDB Entry DOI: 10.7270/Q2CR5W08
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50031580
PNG
(CHEMBL3359167)
Show SMILES CC(C)(C)OC(=O)NCCCCCOc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C16H26N2O5S/c1-16(2,3)23-15(19)18-11-5-4-6-12-22-13-7-9-14(10-8-13)24(17,20)21/h7-10H,4-6,11-12H2,1-3H3,(H,18,19)(H2,17,20,21)
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5.70n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA-12 by stopped flow CO2 hydrase assay


J Med Chem 57: 9673-86 (2014)


Article DOI: 10.1021/jm501497m
BindingDB Entry DOI: 10.7270/Q2CR5W08
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50031578
PNG
(CHEMBL3359165)
Show SMILES CC(C)(C)OC(=O)NCCCOc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C14H22N2O5S/c1-14(2,3)21-13(17)16-9-4-10-20-11-5-7-12(8-6-11)22(15,18)19/h5-8H,4,9-10H2,1-3H3,(H,16,17)(H2,15,18,19)
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5.80n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA-9 by stopped flow CO2 hydrase assay


J Med Chem 57: 9673-86 (2014)


Article DOI: 10.1021/jm501497m
BindingDB Entry DOI: 10.7270/Q2CR5W08
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(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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6n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA12 expressed in Escherichia coli by stopped flow CO2 hydration assay


J Med Chem 58: 6630-8 (2015)


BindingDB Entry DOI: 10.7270/Q24F1SHZ
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50031581
PNG
(CHEMBL3359168)
Show SMILES CC(C)(C)OC(=O)NCCCCCCOc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C17H28N2O5S/c1-17(2,3)24-16(20)19-12-6-4-5-7-13-23-14-8-10-15(11-9-14)25(18,21)22/h8-11H,4-7,12-13H2,1-3H3,(H,19,20)(H2,18,21,22)
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6.10n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA-1 by stopped flow CO2 hydrase assay


J Med Chem 57: 9673-86 (2014)


Article DOI: 10.1021/jm501497m
BindingDB Entry DOI: 10.7270/Q2CR5W08
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50066120
PNG
(CHEMBL3402972)
Show SMILES NS(=O)(=O)c1nc2ccc(OCC#Cc3ccccc3)cc2s1
Show InChI InChI=1S/C16H12N2O3S2/c17-23(19,20)16-18-14-9-8-13(11-15(14)22-16)21-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,10H2,(H2,17,19,20)
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6.20n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA-12 after 15 mins by stopped-flow CO2 hydrase assay


Bioorg Med Chem 23: 1828-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.027
BindingDB Entry DOI: 10.7270/Q2KS6T6Q
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50066127
PNG
(CHEMBL3402965)
Show SMILES NS(=O)(=O)c1ccc(OCc2ccc(Br)cc2)cc1
Show InChI InChI=1S/C13H12BrNO3S/c14-11-3-1-10(2-4-11)9-18-12-5-7-13(8-6-12)19(15,16)17/h1-8H,9H2,(H2,15,16,17)
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6.40n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA-12 after 15 mins by stopped-flow CO2 hydrase assay


Bioorg Med Chem 23: 1828-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.027
BindingDB Entry DOI: 10.7270/Q2KS6T6Q
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50031581
PNG
(CHEMBL3359168)
Show SMILES CC(C)(C)OC(=O)NCCCCCCOc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C17H28N2O5S/c1-17(2,3)24-16(20)19-12-6-4-5-7-13-23-14-8-10-15(11-9-14)25(18,21)22/h8-11H,4-7,12-13H2,1-3H3,(H,19,20)(H2,18,21,22)
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6.40n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA-12 by stopped flow CO2 hydrase assay


J Med Chem 57: 9673-86 (2014)


Article DOI: 10.1021/jm501497m
BindingDB Entry DOI: 10.7270/Q2CR5W08
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50031586
PNG
(CHEMBL3359173)
Show SMILES [O-]C(=O)C(F)(F)F.NS(=O)(=O)c1ccc(OCCCCCC[NH3+])cc1
Show InChI InChI=1S/C12H20N2O3S/c13-9-3-1-2-4-10-17-11-5-7-12(8-6-11)18(14,15)16/h5-8H,1-4,9-10,13H2,(H2,14,15,16)/p+1
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6.5n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA-12 by stopped flow CO2 hydrase assay


J Med Chem 57: 9673-86 (2014)


Article DOI: 10.1021/jm501497m
BindingDB Entry DOI: 10.7270/Q2CR5W08
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50031578
PNG
(CHEMBL3359165)
Show SMILES CC(C)(C)OC(=O)NCCCOc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C14H22N2O5S/c1-14(2,3)21-13(17)16-9-4-10-20-11-5-7-12(8-6-11)22(15,18)19/h5-8H,4,9-10H2,1-3H3,(H,16,17)(H2,15,18,19)
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6.5n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA-12 by stopped flow CO2 hydrase assay


J Med Chem 57: 9673-86 (2014)


Article DOI: 10.1021/jm501497m
BindingDB Entry DOI: 10.7270/Q2CR5W08
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50031586
PNG
(CHEMBL3359173)
Show SMILES [O-]C(=O)C(F)(F)F.NS(=O)(=O)c1ccc(OCCCCCC[NH3+])cc1
Show InChI InChI=1S/C12H20N2O3S/c13-9-3-1-2-4-10-17-11-5-7-12(8-6-11)18(14,15)16/h5-8H,1-4,9-10,13H2,(H2,14,15,16)/p+1
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6.5n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA-9 by stopped flow CO2 hydrase assay


J Med Chem 57: 9673-86 (2014)


Article DOI: 10.1021/jm501497m
BindingDB Entry DOI: 10.7270/Q2CR5W08
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50031579
PNG
(CHEMBL3359166)
Show SMILES CC(C)(C)OC(=O)NCCCCOc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C15H24N2O5S/c1-15(2,3)22-14(18)17-10-4-5-11-21-12-6-8-13(9-7-12)23(16,19)20/h6-9H,4-5,10-11H2,1-3H3,(H,17,18)(H2,16,19,20)
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6.60n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA-12 by stopped flow CO2 hydrase assay


J Med Chem 57: 9673-86 (2014)


Article DOI: 10.1021/jm501497m
BindingDB Entry DOI: 10.7270/Q2CR5W08
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50031585
PNG
(CHEMBL3359172)
Show SMILES [O-]C(=O)C(F)(F)F.NS(=O)(=O)c1ccc(OCCCCC[NH3+])cc1
Show InChI InChI=1S/C11H18N2O3S/c12-8-2-1-3-9-16-10-4-6-11(7-5-10)17(13,14)15/h4-7H,1-3,8-9,12H2,(H2,13,14,15)/p+1
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6.60n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA-9 by stopped flow CO2 hydrase assay


J Med Chem 57: 9673-86 (2014)


Article DOI: 10.1021/jm501497m
BindingDB Entry DOI: 10.7270/Q2CR5W08
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50031578
PNG
(CHEMBL3359165)
Show SMILES CC(C)(C)OC(=O)NCCCOc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C14H22N2O5S/c1-14(2,3)21-13(17)16-9-4-10-20-11-5-7-12(8-6-11)22(15,18)19/h5-8H,4,9-10H2,1-3H3,(H,16,17)(H2,15,18,19)
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6.60n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA-1 by stopped flow CO2 hydrase assay


J Med Chem 57: 9673-86 (2014)


Article DOI: 10.1021/jm501497m
BindingDB Entry DOI: 10.7270/Q2CR5W08
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50066132
PNG
(CHEMBL3402960)
Show SMILES NS(=O)(=O)c1ccc(OCC=C)cc1
Show InChI InChI=1S/C9H11NO3S/c1-2-7-13-8-3-5-9(6-4-8)14(10,11)12/h2-6H,1,7H2,(H2,10,11,12)
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6.80n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA-12 after 15 mins by stopped-flow CO2 hydrase assay


Bioorg Med Chem 23: 1828-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.027
BindingDB Entry DOI: 10.7270/Q2KS6T6Q
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50066119
PNG
(CHEMBL3402974)
Show SMILES NS(=O)(=O)c1ccc2N(CCc2c1)C(=O)C(F)(F)F
Show InChI InChI=1S/C10H9F3N2O3S/c11-10(12,13)9(16)15-4-3-6-5-7(19(14,17)18)1-2-8(6)15/h1-2,5H,3-4H2,(H2,14,17,18)
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6.90n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA-9 after 15 mins by stopped-flow CO2 hydrase assay


Bioorg Med Chem 23: 1828-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.027
BindingDB Entry DOI: 10.7270/Q2KS6T6Q
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50031581
PNG
(CHEMBL3359168)
Show SMILES CC(C)(C)OC(=O)NCCCCCCOc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C17H28N2O5S/c1-17(2,3)24-16(20)19-12-6-4-5-7-13-23-14-8-10-15(11-9-14)25(18,21)22/h8-11H,4-7,12-13H2,1-3H3,(H,19,20)(H2,18,21,22)
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6.90n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA-9 by stopped flow CO2 hydrase assay


J Med Chem 57: 9673-86 (2014)


Article DOI: 10.1021/jm501497m
BindingDB Entry DOI: 10.7270/Q2CR5W08
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50031580
PNG
(CHEMBL3359167)
Show SMILES CC(C)(C)OC(=O)NCCCCCOc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C16H26N2O5S/c1-16(2,3)23-15(19)18-11-5-4-6-12-22-13-7-9-14(10-8-13)24(17,20)21/h7-10H,4-6,11-12H2,1-3H3,(H,18,19)(H2,17,20,21)
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7.10n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA-9 by stopped flow CO2 hydrase assay


J Med Chem 57: 9673-86 (2014)


Article DOI: 10.1021/jm501497m
BindingDB Entry DOI: 10.7270/Q2CR5W08
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50031536
PNG
(CHEMBL3359176)
Show SMILES NS(=O)(=O)c1ccc(OCCCCNC(=S)Nc2ccc(c(c2)C(O)=O)-c2c3ccc(O)cc3oc3cc(=O)ccc23)cc1 |(17.82,-8.72,;16.48,-9.49,;14.94,-9.49,;15.72,-8.15,;16.48,-11.04,;15.14,-11.81,;15.14,-13.35,;16.48,-14.12,;16.48,-15.67,;17.82,-16.44,;17.82,-17.98,;19.15,-18.75,;19.16,-20.29,;20.49,-21.06,;20.52,-22.6,;21.87,-23.34,;19.2,-23.39,;19.23,-24.93,;17.9,-25.74,;17.93,-27.27,;19.28,-28.02,;20.6,-27.22,;20.58,-25.68,;21.95,-27.97,;23.27,-27.18,;20.59,-28.7,;19.3,-29.55,;17.98,-30.34,;16.64,-29.6,;15.33,-30.4,;15.36,-31.93,;14.05,-32.72,;16.7,-32.67,;18.01,-31.88,;19.36,-32.62,;20.67,-31.83,;22.02,-32.57,;23.33,-31.78,;24.67,-32.53,;23.3,-30.25,;21.97,-29.52,;20.64,-30.3,;17.82,-13.34,;17.81,-11.8,)|
Show InChI InChI=1S/C31H27N3O8S2/c32-44(39,40)22-8-6-21(7-9-22)41-14-2-1-13-33-31(43)34-18-3-10-23(26(15-18)30(37)38)29-24-11-4-19(35)16-27(24)42-28-17-20(36)5-12-25(28)29/h3-12,15-17,35H,1-2,13-14H2,(H,37,38)(H2,32,39,40)(H2,33,34,43)
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7.10n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA-12 by stopped flow CO2 hydrase assay


J Med Chem 57: 9673-86 (2014)


Article DOI: 10.1021/jm501497m
BindingDB Entry DOI: 10.7270/Q2CR5W08
More data for this
Ligand-Target Pair
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