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14 molecules are shown

Compile data set for download or QSAR
Wt: 405.5
BDBM11403
Wt: 375.4
BDBM11408
Wt: 445.5
BDBM11421
Wt: 501.5
BDBM11422
Wt: 526.6
BDBM11423
Wt: 425.5
BDBM11425
Wt: 457.5
BDBM11390
Wt: 471.5
BDBM11391
Wt: 425.5
BDBM11393
Wt: 379.4
BDBM11394
Wt: 420.5
BDBM11395
Wt: 351.4
BDBM11396
Wt: 374.4
BDBM11935
Wt: 372.4
BDBM11938

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 32 hits for monomerid = 11403,11408,11421,11422,11423,11425,11390,11391,11393,11394,11395,11396,11935,11938   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM11422
PNG
(2-(3,4-Dimethoxyphenyl)-3-[(4-morpholinyl)methyl]-...)
Show SMILES COc1ccc(cc1OC)N1C(CN2CCOCC2)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O
Show InChI InChI=1S/C19H23N3O7S3/c1-27-16-4-3-14(11-17(16)28-2)22-15(12-21-5-7-29-8-6-21)9-13-10-18(31(20,23)24)30-19(13)32(22,25)26/h3-4,9-11H,5-8,12H2,1-2H3,(H2,20,23,24)
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0.0800n/an/an/an/an/an/an/an/a



Alcon Research, Ltd.



Assay Description
Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...


Bioorg Med Chem 8: 957-75 (2000)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q23B5XC0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM11408
PNG
(1,1-dioxo-3-[(prop-2-yn-1-ylamino)methyl]-2-propyl...)
Show SMILES CCCN1C(CNCC#C)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O
Show InChI InChI=1S/C13H17N3O4S3/c1-3-5-15-9-11-7-10-8-12(22(14,17)18)21-13(10)23(19,20)16(11)6-4-2/h1,7-8,15H,4-6,9H2,2H3,(H2,14,17,18)
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0.100n/an/an/an/an/an/an/an/a



Alcon Research, Ltd.



Assay Description
Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...


Bioorg Med Chem 8: 957-75 (2000)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q23B5XC0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM11421
PNG
(2-(3-Methoxyphenyl)-3-[(2-hydroxyethylamino)methyl...)
Show SMILES COc1cccc(c1)N1C(CNCCO)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O
Show InChI InChI=1S/C16H19N3O6S3/c1-25-14-4-2-3-12(9-14)19-13(10-18-5-6-20)7-11-8-15(27(17,21)22)26-16(11)28(19,23)24/h2-4,7-9,18,20H,5-6,10H2,1H3,(H2,17,21,22)
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0.110n/an/an/an/an/an/an/an/a



Alcon Research, Ltd.



Assay Description
Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...


Bioorg Med Chem 8: 957-75 (2000)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q23B5XC0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM11423
PNG
(2-[(4-Morpholinyl)phenyl]-3-[(4-morpholinyl)methyl...)
Show SMILES NS(=O)(=O)c1cc2C=C(CN3CCOCC3)N(c3ccc(cc3)N3CCOCC3)S(=O)(=O)c2s1
Show InChI InChI=1S/C21H26N4O6S3/c22-33(26,27)20-14-16-13-19(15-23-5-9-30-10-6-23)25(34(28,29)21(16)32-20)18-3-1-17(2-4-18)24-7-11-31-12-8-24/h1-4,13-14H,5-12,15H2,(H2,22,26,27)
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0.120n/an/an/an/an/an/an/an/a



Alcon Research, Ltd.



Assay Description
Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...


Bioorg Med Chem 8: 957-75 (2000)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q23B5XC0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM11391
PNG
(2-(3-Methoxyphenyl)-3-[(4-morpholinyl)methyl]-2H-t...)
Show SMILES COc1cccc(c1)N1C(CN2CCOCC2)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O
Show InChI InChI=1S/C18H21N3O6S3/c1-26-16-4-2-3-14(11-16)21-15(12-20-5-7-27-8-6-20)9-13-10-17(29(19,22)23)28-18(13)30(21,24)25/h2-4,9-11H,5-8,12H2,1H3,(H2,19,22,23)
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Article
PubMed
0.150 -13.9n/an/an/an/an/a7.437



Alcon Research, Ltd.



Assay Description
Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...


Bioorg Med Chem 8: 957-75 (2000)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q23B5XC0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM11390
PNG
(2-(3-Hydroxyphenyl)-3-(4-morpholinylmethyl)-2H-thi...)
Show SMILES NS(=O)(=O)c1cc2C=C(CN3CCOCC3)N(c3cccc(O)c3)S(=O)(=O)c2s1
Show InChI InChI=1S/C17H19N3O6S3/c18-28(22,23)16-9-12-8-14(11-19-4-6-26-7-5-19)20(29(24,25)17(12)27-16)13-2-1-3-15(21)10-13/h1-3,8-10,21H,4-7,11H2,(H2,18,22,23)
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Article
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0.150 -13.9n/an/an/an/an/a7.437



Alcon Research, Ltd.



Assay Description
Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...


Bioorg Med Chem 8: 957-75 (2000)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q23B5XC0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM11425
PNG
(2-(3-Hydroxyphenyl)-3-[(2-propynylamino)methyl]-2H...)
Show SMILES NS(=O)(=O)c1cc2C=C(CNCC#C)N(c3cccc(O)c3)S(=O)(=O)c2s1
Show InChI InChI=1S/C16H15N3O5S3/c1-2-6-18-10-13-7-11-8-15(26(17,21)22)25-16(11)27(23,24)19(13)12-4-3-5-14(20)9-12/h1,3-5,7-9,18,20H,6,10H2,(H2,17,21,22)
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0.160n/an/an/an/an/an/an/an/a



Alcon Research, Ltd.



Assay Description
Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...


Bioorg Med Chem 8: 957-75 (2000)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q23B5XC0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM11403
PNG
(2-[(2E)-4-(morpholin-4-yl)but-2-en-1-yl]-1,1-dioxo...)
Show SMILES NS(=O)(=O)c1cc2C=CN(C\C=C\CN3CCOCC3)S(=O)(=O)c2s1
Show InChI InChI=1S/C14H19N3O5S3/c15-24(18,19)13-11-12-3-6-17(25(20,21)14(12)23-13)5-2-1-4-16-7-9-22-10-8-16/h1-3,6,11H,4-5,7-10H2,(H2,15,18,19)/b2-1+
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0.240 -13.6n/an/an/an/an/a7.437



Alcon Research, Ltd.



Assay Description
Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...


Bioorg Med Chem 8: 957-75 (2000)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q23B5XC0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM11395
PNG
(2-[2-(4-acetylpiperazin-1-yl)ethyl]-1,1-dioxo-2H-1...)
Show SMILES CC(=O)N1CCN(CCN2C=Cc3cc(sc3S2(=O)=O)S(N)(=O)=O)CC1
Show InChI InChI=1S/C14H20N4O5S3/c1-11(19)17-7-4-16(5-8-17)6-9-18-3-2-12-10-13(25(15,20)21)24-14(12)26(18,22)23/h2-3,10H,4-9H2,1H3,(H2,15,20,21)
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0.25 -13.6n/an/an/an/an/a7.437



Alcon Research, Ltd.



Assay Description
Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...


Bioorg Med Chem 8: 957-75 (2000)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q23B5XC0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM11394
PNG
(2-[2-(4-Morpholinyl)ethyl]-2H-thieno[3,2-e]-1,2-th...)
Show SMILES NS(=O)(=O)c1cc2C=CN(CCN3CCOCC3)S(=O)(=O)c2s1
Show InChI InChI=1S/C12H17N3O5S3/c13-22(16,17)11-9-10-1-2-15(23(18,19)12(10)21-11)4-3-14-5-7-20-8-6-14/h1-2,9H,3-8H2,(H2,13,16,17)
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0.320 -13.5n/an/an/an/an/a7.437



Alcon Research, Ltd.



Assay Description
Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...


Bioorg Med Chem 8: 957-75 (2000)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q23B5XC0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM11393
PNG
(2-[2-[Bis(2-methoxyethyl)amino]ethyl]-2H-thieno[3,...)
Show SMILES COCCN(CCOC)CCN1C=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O
Show InChI InChI=1S/C14H23N3O6S3/c1-22-9-7-16(8-10-23-2)5-6-17-4-3-12-11-13(25(15,18)19)24-14(12)26(17,20)21/h3-4,11H,5-10H2,1-2H3,(H2,15,18,19)
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0.340 -13.4n/an/an/an/an/a7.437



Alcon Research, Ltd.



Assay Description
Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...


Bioorg Med Chem 8: 957-75 (2000)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q23B5XC0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM11396
PNG
(1,1-dioxo-2-[2-(propylamino)ethyl]-2H-1,7,2-thieno...)
Show SMILES CCCNCCN1C=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O
Show InChI InChI=1S/C11H17N3O4S3/c1-2-4-13-5-7-14-6-3-9-8-10(20(12,15)16)19-11(9)21(14,17)18/h3,6,8,13H,2,4-5,7H2,1H3,(H2,12,15,16)
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0.520 -13.2n/an/an/an/an/a7.437



Alcon Research, Ltd.



Assay Description
Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...


Bioorg Med Chem 8: 957-75 (2000)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q23B5XC0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 4


(Homo sapiens (human))
BDBM11391
PNG
(2-(3-Methoxyphenyl)-3-[(4-morpholinyl)methyl]-2H-t...)
Show SMILES COc1cccc(c1)N1C(CN2CCOCC2)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O
Show InChI InChI=1S/C18H21N3O6S3/c1-26-16-4-2-3-14(11-16)21-15(12-20-5-7-27-8-6-20)9-13-10-17(29(19,22)23)28-18(13)30(21,24)25/h2-4,9-11H,5-8,12H2,1H3,(H2,19,22,23)
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n/an/a 7.41n/an/an/an/an/an/a



Alcon Research, Ltd.



Assay Description
The assay measured the rate of CO2 hydration by determining the addition rate of a NaOH solution using a Radiometer VIT 90 titration system. The enzy...


Bioorg Med Chem 8: 957-75 (2000)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q23B5XC0
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (human))
BDBM11394
PNG
(2-[2-(4-Morpholinyl)ethyl]-2H-thieno[3,2-e]-1,2-th...)
Show SMILES NS(=O)(=O)c1cc2C=CN(CCN3CCOCC3)S(=O)(=O)c2s1
Show InChI InChI=1S/C12H17N3O5S3/c13-22(16,17)11-9-10-1-2-15(23(18,19)12(10)21-11)4-3-14-5-7-20-8-6-14/h1-2,9H,3-8H2,(H2,13,16,17)
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n/an/a 15.2n/an/an/an/an/an/a



Alcon Research, Ltd.



Assay Description
The assay measured the rate of CO2 hydration by determining the addition rate of a NaOH solution using a Radiometer VIT 90 titration system. The enzy...


Bioorg Med Chem 8: 957-75 (2000)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q23B5XC0
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (human))
BDBM11396
PNG
(1,1-dioxo-2-[2-(propylamino)ethyl]-2H-1,7,2-thieno...)
Show SMILES CCCNCCN1C=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O
Show InChI InChI=1S/C11H17N3O4S3/c1-2-4-13-5-7-14-6-3-9-8-10(20(12,15)16)19-11(9)21(14,17)18/h3,6,8,13H,2,4-5,7H2,1H3,(H2,12,15,16)
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n/an/a 73.6n/an/an/an/an/an/a



Alcon Research, Ltd.



Assay Description
The assay measured the rate of CO2 hydration by determining the addition rate of a NaOH solution using a Radiometer VIT 90 titration system. The enzy...


Bioorg Med Chem 8: 957-75 (2000)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q23B5XC0
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (human))
BDBM11422
PNG
(2-(3,4-Dimethoxyphenyl)-3-[(4-morpholinyl)methyl]-...)
Show SMILES COc1ccc(cc1OC)N1C(CN2CCOCC2)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O
Show InChI InChI=1S/C19H23N3O7S3/c1-27-16-4-3-14(11-17(16)28-2)22-15(12-21-5-7-29-8-6-21)9-13-10-18(31(20,23)24)30-19(13)32(22,25)26/h3-4,9-11H,5-8,12H2,1-2H3,(H2,20,23,24)
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n/an/a 10.1n/an/an/an/an/an/a



Alcon Research, Ltd.



Assay Description
The assay measured the rate of CO2 hydration by determining the addition rate of a NaOH solution using a Radiometer VIT 90 titration system. The enzy...


Bioorg Med Chem 8: 957-75 (2000)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q23B5XC0
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (human))
BDBM11423
PNG
(2-[(4-Morpholinyl)phenyl]-3-[(4-morpholinyl)methyl...)
Show SMILES NS(=O)(=O)c1cc2C=C(CN3CCOCC3)N(c3ccc(cc3)N3CCOCC3)S(=O)(=O)c2s1
Show InChI InChI=1S/C21H26N4O6S3/c22-33(26,27)20-14-16-13-19(15-23-5-9-30-10-6-23)25(34(28,29)21(16)32-20)18-3-1-17(2-4-18)24-7-11-31-12-8-24/h1-4,13-14H,5-12,15H2,(H2,22,26,27)
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n/an/a 8.65n/an/an/an/an/an/a



Alcon Research, Ltd.



Assay Description
The assay measured the rate of CO2 hydration by determining the addition rate of a NaOH solution using a Radiometer VIT 90 titration system. The enzy...


Bioorg Med Chem 8: 957-75 (2000)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q23B5XC0
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (human))
BDBM11425
PNG
(2-(3-Hydroxyphenyl)-3-[(2-propynylamino)methyl]-2H...)
Show SMILES NS(=O)(=O)c1cc2C=C(CNCC#C)N(c3cccc(O)c3)S(=O)(=O)c2s1
Show InChI InChI=1S/C16H15N3O5S3/c1-2-6-18-10-13-7-11-8-15(26(17,21)22)25-16(11)27(23,24)19(13)12-4-3-5-14(20)9-12/h1,3-5,7-9,18,20H,6,10H2,(H2,17,21,22)
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n/an/a 6.25n/an/an/an/an/an/a



Alcon Research, Ltd.



Assay Description
The assay measured the rate of CO2 hydration by determining the addition rate of a NaOH solution using a Radiometer VIT 90 titration system. The enzy...


Bioorg Med Chem 8: 957-75 (2000)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q23B5XC0
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM11935
PNG
(2-(3-methoxyphenyl)-1,1-dioxo-2H,3H,4H-1,7,2-thien...)
Show SMILES COc1cccc(c1)N1CCc2cc(sc2S1(=O)=O)S(N)(=O)=O
Show InChI InChI=1S/C13H14N2O5S3/c1-20-11-4-2-3-10(8-11)15-6-5-9-7-12(22(14,16)17)21-13(9)23(15,18)19/h2-4,7-8H,5-6H2,1H3,(H2,14,16,17)
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Article
PubMed
n/an/an/a 0.100n/an/an/a7.437



University of Pennsylvania



Assay Description
The binding of test compounds to purified human erythrocyte carbonic anhydrase II was determined by a fluorescence competition assay using a Perkin-E...


Protein Sci 7: 2483-9 (1998)


Article DOI: 10.1002/pro.5560071201
BindingDB Entry DOI: 10.7270/Q27W69FK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 4


(Homo sapiens (human))
BDBM11390
PNG
(2-(3-Hydroxyphenyl)-3-(4-morpholinylmethyl)-2H-thi...)
Show SMILES NS(=O)(=O)c1cc2C=C(CN3CCOCC3)N(c3cccc(O)c3)S(=O)(=O)c2s1
Show InChI InChI=1S/C17H19N3O6S3/c18-28(22,23)16-9-12-8-14(11-19-4-6-26-7-5-19)20(29(24,25)17(12)27-16)13-2-1-3-15(21)10-13/h1-3,8-10,21H,4-7,11H2,(H2,18,22,23)
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n/an/a 4.25n/an/an/an/an/an/a



Alcon Research, Ltd.



Assay Description
The assay measured the rate of CO2 hydration by determining the addition rate of a NaOH solution using a Radiometer VIT 90 titration system. The enzy...


Bioorg Med Chem 8: 957-75 (2000)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q23B5XC0
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM11425
PNG
(2-(3-Hydroxyphenyl)-3-[(2-propynylamino)methyl]-2H...)
Show SMILES NS(=O)(=O)c1cc2C=C(CNCC#C)N(c3cccc(O)c3)S(=O)(=O)c2s1
Show InChI InChI=1S/C16H15N3O5S3/c1-2-6-18-10-13-7-11-8-15(26(17,21)22)25-16(11)27(23,24)19(13)12-4-3-5-14(20)9-12/h1,3-5,7-9,18,20H,6,10H2,(H2,17,21,22)
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n/an/a 0.600n/an/an/an/an/an/a



Alcon Research, Ltd.



Assay Description
The assay measured the rate of CO2 hydration by determining the addition rate of a NaOH solution using a Radiometer VIT 90 titration system. The enzy...


Bioorg Med Chem 8: 957-75 (2000)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q23B5XC0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM11423
PNG
(2-[(4-Morpholinyl)phenyl]-3-[(4-morpholinyl)methyl...)
Show SMILES NS(=O)(=O)c1cc2C=C(CN3CCOCC3)N(c3ccc(cc3)N3CCOCC3)S(=O)(=O)c2s1
Show InChI InChI=1S/C21H26N4O6S3/c22-33(26,27)20-14-16-13-19(15-23-5-9-30-10-6-23)25(34(28,29)21(16)32-20)18-3-1-17(2-4-18)24-7-11-31-12-8-24/h1-4,13-14H,5-12,15H2,(H2,22,26,27)
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n/an/a 1.5n/an/an/an/an/an/a



Alcon Research, Ltd.



Assay Description
The assay measured the rate of CO2 hydration by determining the addition rate of a NaOH solution using a Radiometer VIT 90 titration system. The enzy...


Bioorg Med Chem 8: 957-75 (2000)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q23B5XC0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM11422
PNG
(2-(3,4-Dimethoxyphenyl)-3-[(4-morpholinyl)methyl]-...)
Show SMILES COc1ccc(cc1OC)N1C(CN2CCOCC2)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O
Show InChI InChI=1S/C19H23N3O7S3/c1-27-16-4-3-14(11-17(16)28-2)22-15(12-21-5-7-29-8-6-21)9-13-10-18(31(20,23)24)30-19(13)32(22,25)26/h3-4,9-11H,5-8,12H2,1-2H3,(H2,20,23,24)
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n/an/a 1.05n/an/an/an/an/an/a



Alcon Research, Ltd.



Assay Description
The assay measured the rate of CO2 hydration by determining the addition rate of a NaOH solution using a Radiometer VIT 90 titration system. The enzy...


Bioorg Med Chem 8: 957-75 (2000)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q23B5XC0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM11421
PNG
(2-(3-Methoxyphenyl)-3-[(2-hydroxyethylamino)methyl...)
Show SMILES COc1cccc(c1)N1C(CNCCO)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O
Show InChI InChI=1S/C16H19N3O6S3/c1-25-14-4-2-3-12(9-14)19-13(10-18-5-6-20)7-11-8-15(27(17,21)22)26-16(11)28(19,23)24/h2-4,7-9,18,20H,5-6,10H2,1H3,(H2,17,21,22)
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n/an/a 1.16n/an/an/an/an/an/a



Alcon Research, Ltd.



Assay Description
The assay measured the rate of CO2 hydration by determining the addition rate of a NaOH solution using a Radiometer VIT 90 titration system. The enzy...


Bioorg Med Chem 8: 957-75 (2000)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q23B5XC0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM11408
PNG
(1,1-dioxo-3-[(prop-2-yn-1-ylamino)methyl]-2-propyl...)
Show SMILES CCCN1C(CNCC#C)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O
Show InChI InChI=1S/C13H17N3O4S3/c1-3-5-15-9-11-7-10-8-12(22(14,17)18)21-13(10)23(19,20)16(11)6-4-2/h1,7-8,15H,4-6,9H2,2H3,(H2,14,17,18)
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n/an/a 1.52n/an/an/an/an/an/a



Alcon Research, Ltd.



Assay Description
The assay measured the rate of CO2 hydration by determining the addition rate of a NaOH solution using a Radiometer VIT 90 titration system. The enzy...


Bioorg Med Chem 8: 957-75 (2000)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q23B5XC0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM11396
PNG
(1,1-dioxo-2-[2-(propylamino)ethyl]-2H-1,7,2-thieno...)
Show SMILES CCCNCCN1C=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O
Show InChI InChI=1S/C11H17N3O4S3/c1-2-4-13-5-7-14-6-3-9-8-10(20(12,15)16)19-11(9)21(14,17)18/h3,6,8,13H,2,4-5,7H2,1H3,(H2,12,15,16)
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n/an/a 2.25n/an/an/an/a7.24



Alcon Research, Ltd.



Assay Description
The assay measured the rate of CO2 hydration by determining the addition rate of a NaOH solution using a Radiometer VIT 90 titration system. The enzy...


Bioorg Med Chem 8: 957-75 (2000)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q23B5XC0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM11395
PNG
(2-[2-(4-acetylpiperazin-1-yl)ethyl]-1,1-dioxo-2H-1...)
Show SMILES CC(=O)N1CCN(CCN2C=Cc3cc(sc3S2(=O)=O)S(N)(=O)=O)CC1
Show InChI InChI=1S/C14H20N4O5S3/c1-11(19)17-7-4-16(5-8-17)6-9-18-3-2-12-10-13(25(15,20)21)24-14(12)26(18,22)23/h2-3,10H,4-9H2,1H3,(H2,15,20,21)
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n/an/a 0.960n/an/an/an/a7.24



Alcon Research, Ltd.



Assay Description
The assay measured the rate of CO2 hydration by determining the addition rate of a NaOH solution using a Radiometer VIT 90 titration system. The enzy...


Bioorg Med Chem 8: 957-75 (2000)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q23B5XC0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM11394
PNG
(2-[2-(4-Morpholinyl)ethyl]-2H-thieno[3,2-e]-1,2-th...)
Show SMILES NS(=O)(=O)c1cc2C=CN(CCN3CCOCC3)S(=O)(=O)c2s1
Show InChI InChI=1S/C12H17N3O5S3/c13-22(16,17)11-9-10-1-2-15(23(18,19)12(10)21-11)4-3-14-5-7-20-8-6-14/h1-2,9H,3-8H2,(H2,13,16,17)
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n/an/a 0.820n/an/an/an/a7.24



Alcon Research, Ltd.



Assay Description
The assay measured the rate of CO2 hydration by determining the addition rate of a NaOH solution using a Radiometer VIT 90 titration system. The enzy...


Bioorg Med Chem 8: 957-75 (2000)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q23B5XC0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM11393
PNG
(2-[2-[Bis(2-methoxyethyl)amino]ethyl]-2H-thieno[3,...)
Show SMILES COCCN(CCOC)CCN1C=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O
Show InChI InChI=1S/C14H23N3O6S3/c1-22-9-7-16(8-10-23-2)5-6-17-4-3-12-11-13(25(15,18)19)24-14(12)26(17,20)21/h3-4,11H,5-10H2,1-2H3,(H2,15,18,19)
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n/an/a 0.910n/an/an/an/a7.24



Alcon Research, Ltd.



Assay Description
The assay measured the rate of CO2 hydration by determining the addition rate of a NaOH solution using a Radiometer VIT 90 titration system. The enzy...


Bioorg Med Chem 8: 957-75 (2000)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q23B5XC0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM11938
PNG
(2-(3-METHOXYPHENYL)-2H-THIENO-[3,2-E]-1,2-THIAZINE...)
Show SMILES COc1cccc(c1)N1C=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O
Show InChI InChI=1S/C13H12N2O5S3/c1-20-11-4-2-3-10(8-11)15-6-5-9-7-12(22(14,16)17)21-13(9)23(15,18)19/h2-8H,1H3,(H2,14,16,17)
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Article
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n/an/an/a 0.130n/an/an/a7.437



University of Pennsylvania



Assay Description
The binding of test compounds to purified human erythrocyte carbonic anhydrase II was determined by a fluorescence competition assay using a Perkin-E...


Protein Sci 7: 2483-9 (1998)


Article DOI: 10.1002/pro.5560071201
BindingDB Entry DOI: 10.7270/Q27W69FK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM11390
PNG
(2-(3-Hydroxyphenyl)-3-(4-morpholinylmethyl)-2H-thi...)
Show SMILES NS(=O)(=O)c1cc2C=C(CN3CCOCC3)N(c3cccc(O)c3)S(=O)(=O)c2s1
Show InChI InChI=1S/C17H19N3O6S3/c18-28(22,23)16-9-12-8-14(11-19-4-6-26-7-5-19)20(29(24,25)17(12)27-16)13-2-1-3-15(21)10-13/h1-3,8-10,21H,4-7,11H2,(H2,18,22,23)
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n/an/a 1.15n/an/an/an/a7.24



Alcon Research, Ltd.



Assay Description
The assay measured the rate of CO2 hydration by determining the addition rate of a NaOH solution using a Radiometer VIT 90 titration system. The enzy...


Bioorg Med Chem 8: 957-75 (2000)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q23B5XC0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM11391
PNG
(2-(3-Methoxyphenyl)-3-[(4-morpholinyl)methyl]-2H-t...)
Show SMILES COc1cccc(c1)N1C(CN2CCOCC2)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O
Show InChI InChI=1S/C18H21N3O6S3/c1-26-16-4-2-3-14(11-16)21-15(12-20-5-7-27-8-6-20)9-13-10-17(29(19,22)23)28-18(13)30(21,24)25/h2-4,9-11H,5-8,12H2,1H3,(H2,19,22,23)
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n/an/a 1.27n/an/an/an/a7.24



Alcon Research, Ltd.



Assay Description
The assay measured the rate of CO2 hydration by determining the addition rate of a NaOH solution using a Radiometer VIT 90 titration system. The enzy...


Bioorg Med Chem 8: 957-75 (2000)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q23B5XC0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)