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PubMed code 25358036

Compile data set for download or QSAR
Found 64 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
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
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
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
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
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
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
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
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
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
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
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
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
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
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
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
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
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
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
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
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
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
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
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
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
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
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(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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7.20n/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
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(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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7.20n/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
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(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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7.30n/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
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50031584
PNG
(CHEMBL3359171)
Show SMILES [O-]C(=O)C(F)(F)F.NS(=O)(=O)c1ccc(OCCCC[NH3+])cc1
Show InChI InChI=1S/C10H16N2O3S/c11-7-1-2-8-15-9-3-5-10(6-4-9)16(12,13)14/h3-6H,1-2,7-8,11H2,(H2,12,13,14)/p+1
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7.5n/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
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(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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7.70n/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
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50031576
PNG
(CHEMBL3359178)
Show SMILES [Cl-].CN(C)c1ccc2c(-c3ccc(NC(=S)NCCCOc4ccc(cc4)S(N)(=O)=O)cc3C(O)=O)c3ccc(cc3oc2c1)=[N+](C)C |(15.58,,;11.4,-1.72,;10.07,-2.49,;10.07,-4.03,;8.74,-1.72,;7.4,-2.49,;6.07,-1.72,;6.07,-.18,;4.73,.59,;3.4,-.18,;2.07,.59,;.73,-.18,;.73,-1.72,;-.6,-2.49,;-1.93,-1.72,;-1.93,-.18,;-3.27,-2.49,;-4.6,-1.72,;-5.93,-2.49,;-7.27,-1.72,;-8.6,-2.49,;-9.94,-1.72,;-9.94,-.18,;-11.27,.59,;-12.6,-.18,;-12.6,-1.72,;-11.27,-2.49,;-13.94,.59,;-13.17,1.93,;-15.27,1.36,;-14.71,-.74,;2.07,-2.49,;3.4,-1.72,;4.73,-2.49,;4.73,-4.03,;6.27,-2.65,;4.73,2.13,;3.4,2.9,;3.4,4.44,;4.73,5.21,;6.07,4.44,;6.07,2.9,;7.4,2.13,;7.4,.59,;8.74,-.18,;4.73,6.75,;6.07,7.52,;3.4,7.52,)|
Show InChI InChI=1S/C34H35N5O6S2/c1-38(2)22-7-14-27-30(19-22)45-31-20-23(39(3)4)8-15-28(31)32(27)26-13-6-21(18-29(26)33(40)41)37-34(46)36-16-5-17-44-24-9-11-25(12-10-24)47(35,42)43/h6-15,18-20H,5,16-17H2,1-4H3,(H4,35,36,40,41,42,43,46)/p+1
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7.90n/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
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(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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7.90n/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
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(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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8.30n/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
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(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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8.5n/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
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(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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8.60n/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
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50031582
PNG
(CHEMBL3359169)
Show SMILES [O-]C(=O)C(F)(F)F.NS(=O)(=O)c1ccc(OCC[NH3+])cc1
Show InChI InChI=1S/C8H12N2O3S/c9-5-6-13-7-1-3-8(4-2-7)14(10,11)12/h1-4H,5-6,9H2,(H2,10,11,12)/p+1
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8.70n/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
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(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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8.80n/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
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(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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8.80n/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
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50031584
PNG
(CHEMBL3359171)
Show SMILES [O-]C(=O)C(F)(F)F.NS(=O)(=O)c1ccc(OCCCC[NH3+])cc1
Show InChI InChI=1S/C10H16N2O3S/c11-7-1-2-8-15-9-3-5-10(6-4-9)16(12,13)14/h3-6H,1-2,7-8,11H2,(H2,12,13,14)/p+1
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8.90n/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
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50031560
PNG
(CHEMBL3359177)
Show SMILES [Cl-].CN(C)c1ccc2c(-c3ccc(NC(=S)NCCOc4ccc(cc4)S(N)(=O)=O)cc3C(O)=O)c3ccc(cc3oc2c1)=[N+](C)C |(;27.75,-3.28,;27.75,-1.74,;29.08,-.97,;26.41,-.97,;25.08,-1.74,;23.75,-.97,;23.75,.57,;22.41,1.34,;21.08,.57,;19.74,1.34,;18.41,.57,;18.41,-.97,;17.08,-1.74,;15.74,-.97,;15.74,.57,;14.41,-1.74,;13.08,-.97,;11.74,-1.74,;10.41,-.97,;9.07,-1.74,;7.74,-.97,;6.41,-1.74,;6.41,-3.28,;7.74,-4.05,;9.07,-3.28,;5.07,-4.05,;4.3,-2.71,;3.74,-4.82,;5.84,-5.38,;19.74,-1.74,;21.08,-.97,;22.41,-1.74,;22.41,-3.28,;23.94,-1.9,;22.41,2.88,;21.08,3.65,;21.08,5.19,;22.41,5.96,;23.75,5.19,;23.75,3.65,;25.08,2.88,;25.08,1.34,;26.41,.57,;22.41,7.5,;23.75,8.27,;21.08,8.27,)|
Show InChI InChI=1S/C33H33N5O6S2.ClH/c1-37(2)21-6-13-26-29(18-21)44-30-19-22(38(3)4)7-14-27(30)31(26)25-12-5-20(17-28(25)32(39)40)36-33(45)35-15-16-43-23-8-10-24(11-9-23)46(34,41)42;/h5-14,17-19H,15-16H2,1-4H3,(H4,34,35,39,40,41,42,45);1H
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9.60n/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
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50031583
PNG
(CHEMBL3359170)
Show SMILES [O-]C(=O)C(F)(F)F.NS(=O)(=O)c1ccc(OCCC[NH3+])cc1
Show InChI InChI=1S/C9H14N2O3S/c10-6-1-7-14-8-2-4-9(5-3-8)15(11,12)13/h2-5H,1,6-7,10H2,(H2,11,12,13)/p+1
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9.60n/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
More data for this
Ligand-Target Pair
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 human CA-2 by stopped flow CO2 hydrase assay


J Med Chem 57: 9673-86 (2014)


Article DOI: 10.1021/jm501497m
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 1


(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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17n/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
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50031583
PNG
(CHEMBL3359170)
Show SMILES [O-]C(=O)C(F)(F)F.NS(=O)(=O)c1ccc(OCCC[NH3+])cc1
Show InChI InChI=1S/C9H14N2O3S/c10-6-1-7-14-8-2-4-9(5-3-8)15(11,12)13/h2-5H,1,6-7,10H2,(H2,11,12,13)/p+1
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18n/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
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(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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18n/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
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 human CA-9 by stopped flow CO2 hydrase assay


J Med Chem 57: 9673-86 (2014)


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


(Homo sapiens (Human))
BDBM50031584
PNG
(CHEMBL3359171)
Show SMILES [O-]C(=O)C(F)(F)F.NS(=O)(=O)c1ccc(OCCCC[NH3+])cc1
Show InChI InChI=1S/C10H16N2O3S/c11-7-1-2-8-15-9-3-5-10(6-4-9)16(12,13)14/h3-6H,1-2,7-8,11H2,(H2,12,13,14)/p+1
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33n/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
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50031583
PNG
(CHEMBL3359170)
Show SMILES [O-]C(=O)C(F)(F)F.NS(=O)(=O)c1ccc(OCCC[NH3+])cc1
Show InChI InChI=1S/C9H14N2O3S/c10-6-1-7-14-8-2-4-9(5-3-8)15(11,12)13/h2-5H,1,6-7,10H2,(H2,11,12,13)/p+1
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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 human CA-2 by stopped flow CO2 hydrase assay


J Med Chem 57: 9673-86 (2014)


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


(Homo sapiens (Human))
BDBM50031576
PNG
(CHEMBL3359178)
Show SMILES [Cl-].CN(C)c1ccc2c(-c3ccc(NC(=S)NCCCOc4ccc(cc4)S(N)(=O)=O)cc3C(O)=O)c3ccc(cc3oc2c1)=[N+](C)C |(15.58,,;11.4,-1.72,;10.07,-2.49,;10.07,-4.03,;8.74,-1.72,;7.4,-2.49,;6.07,-1.72,;6.07,-.18,;4.73,.59,;3.4,-.18,;2.07,.59,;.73,-.18,;.73,-1.72,;-.6,-2.49,;-1.93,-1.72,;-1.93,-.18,;-3.27,-2.49,;-4.6,-1.72,;-5.93,-2.49,;-7.27,-1.72,;-8.6,-2.49,;-9.94,-1.72,;-9.94,-.18,;-11.27,.59,;-12.6,-.18,;-12.6,-1.72,;-11.27,-2.49,;-13.94,.59,;-13.17,1.93,;-15.27,1.36,;-14.71,-.74,;2.07,-2.49,;3.4,-1.72,;4.73,-2.49,;4.73,-4.03,;6.27,-2.65,;4.73,2.13,;3.4,2.9,;3.4,4.44,;4.73,5.21,;6.07,4.44,;6.07,2.9,;7.4,2.13,;7.4,.59,;8.74,-.18,;4.73,6.75,;6.07,7.52,;3.4,7.52,)|
Show InChI InChI=1S/C34H35N5O6S2/c1-38(2)22-7-14-27-30(19-22)45-31-20-23(39(3)4)8-15-28(31)32(27)26-13-6-21(18-29(26)33(40)41)37-34(46)36-16-5-17-44-24-9-11-25(12-10-24)47(35,42)43/h6-15,18-20H,5,16-17H2,1-4H3,(H4,35,36,40,41,42,43,46)/p+1
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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 human CA-12 by stopped flow CO2 hydrase assay


J Med Chem 57: 9673-86 (2014)


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


(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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41n/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
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50031576
PNG
(CHEMBL3359178)
Show SMILES [Cl-].CN(C)c1ccc2c(-c3ccc(NC(=S)NCCCOc4ccc(cc4)S(N)(=O)=O)cc3C(O)=O)c3ccc(cc3oc2c1)=[N+](C)C |(15.58,,;11.4,-1.72,;10.07,-2.49,;10.07,-4.03,;8.74,-1.72,;7.4,-2.49,;6.07,-1.72,;6.07,-.18,;4.73,.59,;3.4,-.18,;2.07,.59,;.73,-.18,;.73,-1.72,;-.6,-2.49,;-1.93,-1.72,;-1.93,-.18,;-3.27,-2.49,;-4.6,-1.72,;-5.93,-2.49,;-7.27,-1.72,;-8.6,-2.49,;-9.94,-1.72,;-9.94,-.18,;-11.27,.59,;-12.6,-.18,;-12.6,-1.72,;-11.27,-2.49,;-13.94,.59,;-13.17,1.93,;-15.27,1.36,;-14.71,-.74,;2.07,-2.49,;3.4,-1.72,;4.73,-2.49,;4.73,-4.03,;6.27,-2.65,;4.73,2.13,;3.4,2.9,;3.4,4.44,;4.73,5.21,;6.07,4.44,;6.07,2.9,;7.4,2.13,;7.4,.59,;8.74,-.18,;4.73,6.75,;6.07,7.52,;3.4,7.52,)|
Show InChI InChI=1S/C34H35N5O6S2/c1-38(2)22-7-14-27-30(19-22)45-31-20-23(39(3)4)8-15-28(31)32(27)26-13-6-21(18-29(26)33(40)41)37-34(46)36-16-5-17-44-24-9-11-25(12-10-24)47(35,42)43/h6-15,18-20H,5,16-17H2,1-4H3,(H4,35,36,40,41,42,43,46)/p+1
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43n/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
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(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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53n/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
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(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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63n/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
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50031582
PNG
(CHEMBL3359169)
Show SMILES [O-]C(=O)C(F)(F)F.NS(=O)(=O)c1ccc(OCC[NH3+])cc1
Show InChI InChI=1S/C8H12N2O3S/c9-5-6-13-7-1-3-8(4-2-7)14(10,11)12/h1-4H,5-6,9H2,(H2,10,11,12)/p+1
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67n/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
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50031582
PNG
(CHEMBL3359169)
Show SMILES [O-]C(=O)C(F)(F)F.NS(=O)(=O)c1ccc(OCC[NH3+])cc1
Show InChI InChI=1S/C8H12N2O3S/c9-5-6-13-7-1-3-8(4-2-7)14(10,11)12/h1-4H,5-6,9H2,(H2,10,11,12)/p+1
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89n/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
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(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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91n/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
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50031576
PNG
(CHEMBL3359178)
Show SMILES [Cl-].CN(C)c1ccc2c(-c3ccc(NC(=S)NCCCOc4ccc(cc4)S(N)(=O)=O)cc3C(O)=O)c3ccc(cc3oc2c1)=[N+](C)C |(15.58,,;11.4,-1.72,;10.07,-2.49,;10.07,-4.03,;8.74,-1.72,;7.4,-2.49,;6.07,-1.72,;6.07,-.18,;4.73,.59,;3.4,-.18,;2.07,.59,;.73,-.18,;.73,-1.72,;-.6,-2.49,;-1.93,-1.72,;-1.93,-.18,;-3.27,-2.49,;-4.6,-1.72,;-5.93,-2.49,;-7.27,-1.72,;-8.6,-2.49,;-9.94,-1.72,;-9.94,-.18,;-11.27,.59,;-12.6,-.18,;-12.6,-1.72,;-11.27,-2.49,;-13.94,.59,;-13.17,1.93,;-15.27,1.36,;-14.71,-.74,;2.07,-2.49,;3.4,-1.72,;4.73,-2.49,;4.73,-4.03,;6.27,-2.65,;4.73,2.13,;3.4,2.9,;3.4,4.44,;4.73,5.21,;6.07,4.44,;6.07,2.9,;7.4,2.13,;7.4,.59,;8.74,-.18,;4.73,6.75,;6.07,7.52,;3.4,7.52,)|
Show InChI InChI=1S/C34H35N5O6S2/c1-38(2)22-7-14-27-30(19-22)45-31-20-23(39(3)4)8-15-28(31)32(27)26-13-6-21(18-29(26)33(40)41)37-34(46)36-16-5-17-44-24-9-11-25(12-10-24)47(35,42)43/h6-15,18-20H,5,16-17H2,1-4H3,(H4,35,36,40,41,42,43,46)/p+1
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151n/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
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50031560
PNG
(CHEMBL3359177)
Show SMILES [Cl-].CN(C)c1ccc2c(-c3ccc(NC(=S)NCCOc4ccc(cc4)S(N)(=O)=O)cc3C(O)=O)c3ccc(cc3oc2c1)=[N+](C)C |(;27.75,-3.28,;27.75,-1.74,;29.08,-.97,;26.41,-.97,;25.08,-1.74,;23.75,-.97,;23.75,.57,;22.41,1.34,;21.08,.57,;19.74,1.34,;18.41,.57,;18.41,-.97,;17.08,-1.74,;15.74,-.97,;15.74,.57,;14.41,-1.74,;13.08,-.97,;11.74,-1.74,;10.41,-.97,;9.07,-1.74,;7.74,-.97,;6.41,-1.74,;6.41,-3.28,;7.74,-4.05,;9.07,-3.28,;5.07,-4.05,;4.3,-2.71,;3.74,-4.82,;5.84,-5.38,;19.74,-1.74,;21.08,-.97,;22.41,-1.74,;22.41,-3.28,;23.94,-1.9,;22.41,2.88,;21.08,3.65,;21.08,5.19,;22.41,5.96,;23.75,5.19,;23.75,3.65,;25.08,2.88,;25.08,1.34,;26.41,.57,;22.41,7.5,;23.75,8.27,;21.08,8.27,)|
Show InChI InChI=1S/C33H33N5O6S2.ClH/c1-37(2)21-6-13-26-29(18-21)44-30-19-22(38(3)4)7-14-27(30)31(26)25-12-5-20(17-28(25)32(39)40)36-33(45)35-15-16-43-23-8-10-24(11-9-23)46(34,41)42;/h5-14,17-19H,15-16H2,1-4H3,(H4,34,35,39,40,41,42,45);1H
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215n/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
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 human CA-1 by stopped flow CO2 hydrase assay


J Med Chem 57: 9673-86 (2014)


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


(Homo sapiens (Human))
BDBM50031584
PNG
(CHEMBL3359171)
Show SMILES [O-]C(=O)C(F)(F)F.NS(=O)(=O)c1ccc(OCCCC[NH3+])cc1
Show InChI InChI=1S/C10H16N2O3S/c11-7-1-2-8-15-9-3-5-10(6-4-9)16(12,13)14/h3-6H,1-2,7-8,11H2,(H2,12,13,14)/p+1
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286n/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
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50031583
PNG
(CHEMBL3359170)
Show SMILES [O-]C(=O)C(F)(F)F.NS(=O)(=O)c1ccc(OCCC[NH3+])cc1
Show InChI InChI=1S/C9H14N2O3S/c10-6-1-7-14-8-2-4-9(5-3-8)15(11,12)13/h2-5H,1,6-7,10H2,(H2,11,12,13)/p+1
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452n/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
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50031560
PNG
(CHEMBL3359177)
Show SMILES [Cl-].CN(C)c1ccc2c(-c3ccc(NC(=S)NCCOc4ccc(cc4)S(N)(=O)=O)cc3C(O)=O)c3ccc(cc3oc2c1)=[N+](C)C |(;27.75,-3.28,;27.75,-1.74,;29.08,-.97,;26.41,-.97,;25.08,-1.74,;23.75,-.97,;23.75,.57,;22.41,1.34,;21.08,.57,;19.74,1.34,;18.41,.57,;18.41,-.97,;17.08,-1.74,;15.74,-.97,;15.74,.57,;14.41,-1.74,;13.08,-.97,;11.74,-1.74,;10.41,-.97,;9.07,-1.74,;7.74,-.97,;6.41,-1.74,;6.41,-3.28,;7.74,-4.05,;9.07,-3.28,;5.07,-4.05,;4.3,-2.71,;3.74,-4.82,;5.84,-5.38,;19.74,-1.74,;21.08,-.97,;22.41,-1.74,;22.41,-3.28,;23.94,-1.9,;22.41,2.88,;21.08,3.65,;21.08,5.19,;22.41,5.96,;23.75,5.19,;23.75,3.65,;25.08,2.88,;25.08,1.34,;26.41,.57,;22.41,7.5,;23.75,8.27,;21.08,8.27,)|
Show InChI InChI=1S/C33H33N5O6S2.ClH/c1-37(2)21-6-13-26-29(18-21)44-30-19-22(38(3)4)7-14-27(30)31(26)25-12-5-20(17-28(25)32(39)40)36-33(45)35-15-16-43-23-8-10-24(11-9-23)46(34,41)42;/h5-14,17-19H,15-16H2,1-4H3,(H4,34,35,39,40,41,42,45);1H
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609n/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
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50031582
PNG
(CHEMBL3359169)
Show SMILES [O-]C(=O)C(F)(F)F.NS(=O)(=O)c1ccc(OCC[NH3+])cc1
Show InChI InChI=1S/C8H12N2O3S/c9-5-6-13-7-1-3-8(4-2-7)14(10,11)12/h1-4H,5-6,9H2,(H2,10,11,12)/p+1
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649n/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
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50031560
PNG
(CHEMBL3359177)
Show SMILES [Cl-].CN(C)c1ccc2c(-c3ccc(NC(=S)NCCOc4ccc(cc4)S(N)(=O)=O)cc3C(O)=O)c3ccc(cc3oc2c1)=[N+](C)C |(;27.75,-3.28,;27.75,-1.74,;29.08,-.97,;26.41,-.97,;25.08,-1.74,;23.75,-.97,;23.75,.57,;22.41,1.34,;21.08,.57,;19.74,1.34,;18.41,.57,;18.41,-.97,;17.08,-1.74,;15.74,-.97,;15.74,.57,;14.41,-1.74,;13.08,-.97,;11.74,-1.74,;10.41,-.97,;9.07,-1.74,;7.74,-.97,;6.41,-1.74,;6.41,-3.28,;7.74,-4.05,;9.07,-3.28,;5.07,-4.05,;4.3,-2.71,;3.74,-4.82,;5.84,-5.38,;19.74,-1.74,;21.08,-.97,;22.41,-1.74,;22.41,-3.28,;23.94,-1.9,;22.41,2.88,;21.08,3.65,;21.08,5.19,;22.41,5.96,;23.75,5.19,;23.75,3.65,;25.08,2.88,;25.08,1.34,;26.41,.57,;22.41,7.5,;23.75,8.27,;21.08,8.27,)|
Show InChI InChI=1S/C33H33N5O6S2.ClH/c1-37(2)21-6-13-26-29(18-21)44-30-19-22(38(3)4)7-14-27(30)31(26)25-12-5-20(17-28(25)32(39)40)36-33(45)35-15-16-43-23-8-10-24(11-9-23)46(34,41)42;/h5-14,17-19H,15-16H2,1-4H3,(H4,34,35,39,40,41,42,45);1H
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826n/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
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%