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PubMed code 21470859

Compile data set for download or QSAR
Found 52 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 1


(Homo sapiens (Human))
BDBM50346728
PNG
(CHEMBL1797792)
Show SMILES CCB(CC)OC(=O)[C@@H](N)CCCCNC(=S)Nc1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O |r|
Show InChI InChI=1S/C19H30BN7O6S4/c1-3-20(4-2)33-16(28)15(21)7-5-6-12-23-17(34)24-13-8-10-14(11-9-13)37(31,32)27-18-25-26-19(35-18)36(22,29)30/h8-11,15H,3-7,12,21H2,1-2H3,(H,25,27)(H2,22,29,30)(H2,23,24,34)/t15-/m0/s1
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3.20n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human full length cytosolic isoform of carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem Lett 21: 2975-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.055
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50346726
PNG
(CHEMBL1797790)
Show SMILES CCB(CC)OC(=O)[C@@H](N)CCCCNC(=S)Nc1ccc(cc1)S(=O)(=O)NCc1ccc(cc1)S(N)(=O)=O |r|
Show InChI InChI=1S/C24H36BN5O6S3/c1-3-25(4-2)36-23(31)22(26)7-5-6-16-28-24(37)30-19-10-14-21(15-11-19)39(34,35)29-17-18-8-12-20(13-9-18)38(27,32)33/h8-15,22,29H,3-7,16-17,26H2,1-2H3,(H2,27,32,33)(H2,28,30,37)/t22-/m0/s1
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5.10n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human full length cytosolic isoform of carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem Lett 21: 2975-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.055
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



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human recombinant catalytic domain of carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem Lett 21: 2975-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.055
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50346731
PNG
(CHEMBL1797786)
Show SMILES CCB(CC)OC(=O)[C@@H](N)CCCCNC(=S)NCCc1ccc(cc1)S(N)(=O)=O |r|
Show InChI InChI=1S/C19H33BN4O4S2/c1-3-20(4-2)28-18(25)17(21)7-5-6-13-23-19(29)24-14-12-15-8-10-16(11-9-15)30(22,26)27/h8-11,17H,3-7,12-14,21H2,1-2H3,(H2,22,26,27)(H2,23,24,29)/t17-/m0/s1
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6.30n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human recombinant catalytic domain of carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem Lett 21: 2975-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.055
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50346729
PNG
(CHEMBL1797783)
Show SMILES CCB(CC)OC(=O)[C@@H](N)CCCCNC(=S)Nc1ccc(cc1)S(N)(=O)=O |r|
Show InChI InChI=1S/C17H29BN4O4S2/c1-3-18(4-2)26-16(23)15(19)7-5-6-12-21-17(27)22-13-8-10-14(11-9-13)28(20,24)25/h8-11,15H,3-7,12,19H2,1-2H3,(H2,20,24,25)(H2,21,22,27)/t15-/m0/s1
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6.40n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human recombinant catalytic domain of carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem Lett 21: 2975-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.055
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50346727
PNG
(CHEMBL1797791)
Show SMILES CCB(CC)OC(=O)[C@@H](N)CCCCNC(=S)Nc1ccc(cc1)S(=O)(=O)NCCc1ccc(cc1)S(N)(=O)=O |r|
Show InChI InChI=1S/C25H38BN5O6S3/c1-3-26(4-2)37-24(32)23(27)7-5-6-17-29-25(38)31-20-10-14-22(15-11-20)40(35,36)30-18-16-19-8-12-21(13-9-19)39(28,33)34/h8-15,23,30H,3-7,16-18,27H2,1-2H3,(H2,28,33,34)(H2,29,31,38)/t23-/m0/s1
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6.80n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human full length cytosolic isoform of carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem Lett 21: 2975-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.055
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50346726
PNG
(CHEMBL1797790)
Show SMILES CCB(CC)OC(=O)[C@@H](N)CCCCNC(=S)Nc1ccc(cc1)S(=O)(=O)NCc1ccc(cc1)S(N)(=O)=O |r|
Show InChI InChI=1S/C24H36BN5O6S3/c1-3-25(4-2)36-23(31)22(26)7-5-6-16-28-24(37)30-19-10-14-21(15-11-19)39(34,35)29-17-18-8-12-20(13-9-18)38(27,32)33/h8-15,22,29H,3-7,16-17,26H2,1-2H3,(H2,27,32,33)(H2,28,30,37)/t22-/m0/s1
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6.90n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human recombinant catalytic domain of carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem Lett 21: 2975-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.055
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50346732
PNG
(CHEMBL1797785)
Show SMILES CCB(CC)OC(=O)[C@@H](N)CCCCNC(=S)NCc1ccc(cc1)S(N)(=O)=O |r|
Show InChI InChI=1S/C18H31BN4O4S2/c1-3-19(4-2)27-17(24)16(20)7-5-6-12-22-18(28)23-13-14-8-10-15(11-9-14)29(21,25)26/h8-11,16H,3-7,12-13,20H2,1-2H3,(H2,21,25,26)(H2,22,23,28)/t16-/m0/s1
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7n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human recombinant catalytic domain of carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem Lett 21: 2975-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.055
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50346728
PNG
(CHEMBL1797792)
Show SMILES CCB(CC)OC(=O)[C@@H](N)CCCCNC(=S)Nc1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O |r|
Show InChI InChI=1S/C19H30BN7O6S4/c1-3-20(4-2)33-16(28)15(21)7-5-6-12-23-17(34)24-13-8-10-14(11-9-13)37(31,32)27-18-25-26-19(35-18)36(22,29)30/h8-11,15H,3-7,12,21H2,1-2H3,(H,25,27)(H2,22,29,30)(H2,23,24,34)/t15-/m0/s1
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7n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human recombinant catalytic domain of carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem Lett 21: 2975-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.055
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50346730
PNG
(CHEMBL1797784)
Show SMILES CCB(CC)OC(=O)[C@@H](N)CCCCNC(=S)Nc1cccc(c1)S(N)(=O)=O |r|
Show InChI InChI=1S/C17H29BN4O4S2/c1-3-18(4-2)26-16(23)15(19)10-5-6-11-21-17(27)22-13-8-7-9-14(12-13)28(20,24)25/h7-9,12,15H,3-6,10-11,19H2,1-2H3,(H2,20,24,25)(H2,21,22,27)/t15-/m0/s1
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7.10n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human recombinant catalytic domain of carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem Lett 21: 2975-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.055
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50346726
PNG
(CHEMBL1797790)
Show SMILES CCB(CC)OC(=O)[C@@H](N)CCCCNC(=S)Nc1ccc(cc1)S(=O)(=O)NCc1ccc(cc1)S(N)(=O)=O |r|
Show InChI InChI=1S/C24H36BN5O6S3/c1-3-25(4-2)36-23(31)22(26)7-5-6-16-28-24(37)30-19-10-14-21(15-11-19)39(34,35)29-17-18-8-12-20(13-9-18)38(27,32)33/h8-15,22,29H,3-7,16-17,26H2,1-2H3,(H2,27,32,33)(H2,28,30,37)/t22-/m0/s1
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7.70n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human recombinant catalytic domain of carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem Lett 21: 2975-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.055
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50346727
PNG
(CHEMBL1797791)
Show SMILES CCB(CC)OC(=O)[C@@H](N)CCCCNC(=S)Nc1ccc(cc1)S(=O)(=O)NCCc1ccc(cc1)S(N)(=O)=O |r|
Show InChI InChI=1S/C25H38BN5O6S3/c1-3-26(4-2)37-24(32)23(27)7-5-6-17-29-25(38)31-20-10-14-22(15-11-20)40(35,36)30-18-16-19-8-12-21(13-9-19)39(28,33)34/h8-15,23,30H,3-7,16-18,27H2,1-2H3,(H2,28,33,34)(H2,29,31,38)/t23-/m0/s1
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7.80n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human recombinant catalytic domain of carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem Lett 21: 2975-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.055
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50346728
PNG
(CHEMBL1797792)
Show SMILES CCB(CC)OC(=O)[C@@H](N)CCCCNC(=S)Nc1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O |r|
Show InChI InChI=1S/C19H30BN7O6S4/c1-3-20(4-2)33-16(28)15(21)7-5-6-12-23-17(34)24-13-8-10-14(11-9-13)37(31,32)27-18-25-26-19(35-18)36(22,29)30/h8-11,15H,3-7,12,21H2,1-2H3,(H,25,27)(H2,22,29,30)(H2,23,24,34)/t15-/m0/s1
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8.60n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human recombinant catalytic domain of carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem Lett 21: 2975-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.055
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50346727
PNG
(CHEMBL1797791)
Show SMILES CCB(CC)OC(=O)[C@@H](N)CCCCNC(=S)Nc1ccc(cc1)S(=O)(=O)NCCc1ccc(cc1)S(N)(=O)=O |r|
Show InChI InChI=1S/C25H38BN5O6S3/c1-3-26(4-2)37-24(32)23(27)7-5-6-17-29-25(38)31-20-10-14-22(15-11-20)40(35,36)30-18-16-19-8-12-21(13-9-19)39(28,33)34/h8-15,23,30H,3-7,16-18,27H2,1-2H3,(H2,28,33,34)(H2,29,31,38)/t23-/m0/s1
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9n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human recombinant catalytic domain of carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem Lett 21: 2975-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.055
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50346729
PNG
(CHEMBL1797783)
Show SMILES CCB(CC)OC(=O)[C@@H](N)CCCCNC(=S)Nc1ccc(cc1)S(N)(=O)=O |r|
Show InChI InChI=1S/C17H29BN4O4S2/c1-3-18(4-2)26-16(23)15(19)7-5-6-12-21-17(27)22-13-8-10-14(11-9-13)28(20,24)25/h8-11,15H,3-7,12,19H2,1-2H3,(H2,20,24,25)(H2,21,22,27)/t15-/m0/s1
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9.30n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human recombinant catalytic domain of carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem Lett 21: 2975-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.055
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50346732
PNG
(CHEMBL1797785)
Show SMILES CCB(CC)OC(=O)[C@@H](N)CCCCNC(=S)NCc1ccc(cc1)S(N)(=O)=O |r|
Show InChI InChI=1S/C18H31BN4O4S2/c1-3-19(4-2)27-17(24)16(20)7-5-6-12-22-18(28)23-13-14-8-10-15(11-9-14)29(21,25)26/h8-11,16H,3-7,12-13,20H2,1-2H3,(H2,21,25,26)(H2,22,23,28)/t16-/m0/s1
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9.5n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human recombinant catalytic domain of carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem Lett 21: 2975-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.055
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50346730
PNG
(CHEMBL1797784)
Show SMILES CCB(CC)OC(=O)[C@@H](N)CCCCNC(=S)Nc1cccc(c1)S(N)(=O)=O |r|
Show InChI InChI=1S/C17H29BN4O4S2/c1-3-18(4-2)26-16(23)15(19)10-5-6-11-21-17(27)22-13-8-7-9-14(12-13)28(20,24)25/h7-9,12,15H,3-6,10-11,19H2,1-2H3,(H2,20,24,25)(H2,21,22,27)/t15-/m0/s1
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9.5n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human recombinant catalytic domain of carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem Lett 21: 2975-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.055
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50346729
PNG
(CHEMBL1797783)
Show SMILES CCB(CC)OC(=O)[C@@H](N)CCCCNC(=S)Nc1ccc(cc1)S(N)(=O)=O |r|
Show InChI InChI=1S/C17H29BN4O4S2/c1-3-18(4-2)26-16(23)15(19)7-5-6-12-21-17(27)22-13-8-10-14(11-9-13)28(20,24)25/h8-11,15H,3-7,12,19H2,1-2H3,(H2,20,24,25)(H2,21,22,27)/t15-/m0/s1
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9.60n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human full length cytosolic isoform of carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem Lett 21: 2975-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.055
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50346732
PNG
(CHEMBL1797785)
Show SMILES CCB(CC)OC(=O)[C@@H](N)CCCCNC(=S)NCc1ccc(cc1)S(N)(=O)=O |r|
Show InChI InChI=1S/C18H31BN4O4S2/c1-3-19(4-2)27-17(24)16(20)7-5-6-12-22-18(28)23-13-14-8-10-15(11-9-14)29(21,25)26/h8-11,16H,3-7,12-13,20H2,1-2H3,(H2,21,25,26)(H2,22,23,28)/t16-/m0/s1
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9.60n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human full length cytosolic isoform of carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem Lett 21: 2975-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.055
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50346731
PNG
(CHEMBL1797786)
Show SMILES CCB(CC)OC(=O)[C@@H](N)CCCCNC(=S)NCCc1ccc(cc1)S(N)(=O)=O |r|
Show InChI InChI=1S/C19H33BN4O4S2/c1-3-20(4-2)28-18(25)17(21)7-5-6-13-23-19(29)24-14-12-15-8-10-16(11-9-15)30(22,26)27/h8-11,17H,3-7,12-14,21H2,1-2H3,(H2,22,26,27)(H2,23,24,29)/t17-/m0/s1
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9.60n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human recombinant catalytic domain of carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem Lett 21: 2975-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.055
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50346731
PNG
(CHEMBL1797786)
Show SMILES CCB(CC)OC(=O)[C@@H](N)CCCCNC(=S)NCCc1ccc(cc1)S(N)(=O)=O |r|
Show InChI InChI=1S/C19H33BN4O4S2/c1-3-20(4-2)28-18(25)17(21)7-5-6-13-23-19(29)24-14-12-15-8-10-16(11-9-15)30(22,26)27/h8-11,17H,3-7,12-14,21H2,1-2H3,(H2,22,26,27)(H2,23,24,29)/t17-/m0/s1
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9.70n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human full length cytosolic isoform of carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem Lett 21: 2975-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.055
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



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human full length cytosolic isoform of carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem Lett 21: 2975-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.055
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50346726
PNG
(CHEMBL1797790)
Show SMILES CCB(CC)OC(=O)[C@@H](N)CCCCNC(=S)Nc1ccc(cc1)S(=O)(=O)NCc1ccc(cc1)S(N)(=O)=O |r|
Show InChI InChI=1S/C24H36BN5O6S3/c1-3-25(4-2)36-23(31)22(26)7-5-6-16-28-24(37)30-19-10-14-21(15-11-19)39(34,35)29-17-18-8-12-20(13-9-18)38(27,32)33/h8-15,22,29H,3-7,16-17,26H2,1-2H3,(H2,27,32,33)(H2,28,30,37)/t22-/m0/s1
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13.9n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human full length cytosolic isoform of carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem Lett 21: 2975-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.055
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50346728
PNG
(CHEMBL1797792)
Show SMILES CCB(CC)OC(=O)[C@@H](N)CCCCNC(=S)Nc1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O |r|
Show InChI InChI=1S/C19H30BN7O6S4/c1-3-20(4-2)33-16(28)15(21)7-5-6-12-23-17(34)24-13-8-10-14(11-9-13)37(31,32)27-18-25-26-19(35-18)36(22,29)30/h8-11,15H,3-7,12,21H2,1-2H3,(H,25,27)(H2,22,29,30)(H2,23,24,34)/t15-/m0/s1
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15n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human full length cytosolic isoform of carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem Lett 21: 2975-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.055
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50346727
PNG
(CHEMBL1797791)
Show SMILES CCB(CC)OC(=O)[C@@H](N)CCCCNC(=S)Nc1ccc(cc1)S(=O)(=O)NCCc1ccc(cc1)S(N)(=O)=O |r|
Show InChI InChI=1S/C25H38BN5O6S3/c1-3-26(4-2)37-24(32)23(27)7-5-6-17-29-25(38)31-20-10-14-22(15-11-20)40(35,36)30-18-16-19-8-12-21(13-9-19)39(28,33)34/h8-15,23,30H,3-7,16-18,27H2,1-2H3,(H2,28,33,34)(H2,29,31,38)/t23-/m0/s1
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22.1n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human full length cytosolic isoform of carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem Lett 21: 2975-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.055
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



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human recombinant catalytic domain of carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem Lett 21: 2975-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.055
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM10857
PNG
(4-aminobenzene-1-sulfonamide | CHEMBL21 | Sulfanil...)
Show SMILES Nc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)
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37n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human recombinant catalytic domain of carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem Lett 21: 2975-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.055
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM10883
PNG
(4,5-dichlorobenzene-1,3-disulfonamide | CHEMBL17 |...)
Show SMILES NS(=O)(=O)c1cc(Cl)c(Cl)c(c1)S(N)(=O)=O
Show InChI InChI=1S/C6H6Cl2N2O4S2/c7-4-1-3(15(9,11)12)2-5(6(4)8)16(10,13)14/h1-2H,(H2,9,11,12)(H2,10,13,14)
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38n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human full length cytosolic isoform of carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem Lett 21: 2975-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.055
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM10883
PNG
(4,5-dichlorobenzene-1,3-disulfonamide | CHEMBL17 |...)
Show SMILES NS(=O)(=O)c1cc(Cl)c(Cl)c(c1)S(N)(=O)=O
Show InChI InChI=1S/C6H6Cl2N2O4S2/c7-4-1-3(15(9,11)12)2-5(6(4)8)16(10,13)14/h1-2H,(H2,9,11,12)(H2,10,13,14)
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50n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human recombinant catalytic domain of carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem Lett 21: 2975-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.055
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM10883
PNG
(4,5-dichlorobenzene-1,3-disulfonamide | CHEMBL17 |...)
Show SMILES NS(=O)(=O)c1cc(Cl)c(Cl)c(c1)S(N)(=O)=O
Show InChI InChI=1S/C6H6Cl2N2O4S2/c7-4-1-3(15(9,11)12)2-5(6(4)8)16(10,13)14/h1-2H,(H2,9,11,12)(H2,10,13,14)
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50n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human recombinant catalytic domain of carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem Lett 21: 2975-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.055
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50346723
PNG
(CHEMBL1797787)
Show SMILES CCB(CC)OC(=O)[C@@H](N)CCCCNC(=S)Nc1ccc(cc1Cl)S(N)(=O)=O |r|
Show InChI InChI=1S/C17H28BClN4O4S2/c1-3-18(4-2)27-16(24)14(20)7-5-6-10-22-17(28)23-15-9-8-12(11-13(15)19)29(21,25)26/h8-9,11,14H,3-7,10,20H2,1-2H3,(H2,21,25,26)(H2,22,23,28)/t14-/m0/s1
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78n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human recombinant catalytic domain of carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem Lett 21: 2975-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.055
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50346724
PNG
(CHEMBL1797788)
Show SMILES CCB(CC)OC(=O)[C@@H](N)CCCCNC(=S)Nc1ccc(cc1F)S(N)(=O)=O |r|
Show InChI InChI=1S/C17H28BFN4O4S2/c1-3-18(4-2)27-16(24)14(20)7-5-6-10-22-17(28)23-15-9-8-12(11-13(15)19)29(21,25)26/h8-9,11,14H,3-7,10,20H2,1-2H3,(H2,21,25,26)(H2,22,23,28)/t14-/m0/s1
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79n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human recombinant catalytic domain of carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem Lett 21: 2975-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.055
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50346725
PNG
(CHEMBL1797789)
Show SMILES CCB(CC)OC(=O)[C@@H](N)CCCCNC(=S)Nc1ccc(cc1Br)S(N)(=O)=O |r|
Show InChI InChI=1S/C17H28BBrN4O4S2/c1-3-18(4-2)27-16(24)14(20)7-5-6-10-22-17(28)23-15-9-8-12(11-13(15)19)29(21,25)26/h8-9,11,14H,3-7,10,20H2,1-2H3,(H2,21,25,26)(H2,22,23,28)/t14-/m0/s1
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81n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human recombinant catalytic domain of carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem Lett 21: 2975-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.055
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50346730
PNG
(CHEMBL1797784)
Show SMILES CCB(CC)OC(=O)[C@@H](N)CCCCNC(=S)Nc1cccc(c1)S(N)(=O)=O |r|
Show InChI InChI=1S/C17H29BN4O4S2/c1-3-18(4-2)26-16(23)15(19)10-5-6-11-21-17(27)22-13-8-7-9-14(12-13)28(20,24)25/h7-9,12,15H,3-6,10-11,19H2,1-2H3,(H2,20,24,25)(H2,21,22,27)/t15-/m0/s1
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88n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human full length cytosolic isoform of carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem Lett 21: 2975-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.055
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50346724
PNG
(CHEMBL1797788)
Show SMILES CCB(CC)OC(=O)[C@@H](N)CCCCNC(=S)Nc1ccc(cc1F)S(N)(=O)=O |r|
Show InChI InChI=1S/C17H28BFN4O4S2/c1-3-18(4-2)27-16(24)14(20)7-5-6-10-22-17(28)23-15-9-8-12(11-13(15)19)29(21,25)26/h8-9,11,14H,3-7,10,20H2,1-2H3,(H2,21,25,26)(H2,22,23,28)/t14-/m0/s1
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89n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human recombinant catalytic domain of carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem Lett 21: 2975-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.055
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50346723
PNG
(CHEMBL1797787)
Show SMILES CCB(CC)OC(=O)[C@@H](N)CCCCNC(=S)Nc1ccc(cc1Cl)S(N)(=O)=O |r|
Show InChI InChI=1S/C17H28BClN4O4S2/c1-3-18(4-2)27-16(24)14(20)7-5-6-10-22-17(28)23-15-9-8-12(11-13(15)19)29(21,25)26/h8-9,11,14H,3-7,10,20H2,1-2H3,(H2,21,25,26)(H2,22,23,28)/t14-/m0/s1
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91n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human recombinant catalytic domain of carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem Lett 21: 2975-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.055
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50346729
PNG
(CHEMBL1797783)
Show SMILES CCB(CC)OC(=O)[C@@H](N)CCCCNC(=S)Nc1ccc(cc1)S(N)(=O)=O |r|
Show InChI InChI=1S/C17H29BN4O4S2/c1-3-18(4-2)26-16(23)15(19)7-5-6-12-21-17(27)22-13-8-10-14(11-9-13)28(20,24)25/h8-11,15H,3-7,12,19H2,1-2H3,(H2,20,24,25)(H2,21,22,27)/t15-/m0/s1
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91n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human full length cytosolic isoform of carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem Lett 21: 2975-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.055
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50346725
PNG
(CHEMBL1797789)
Show SMILES CCB(CC)OC(=O)[C@@H](N)CCCCNC(=S)Nc1ccc(cc1Br)S(N)(=O)=O |r|
Show InChI InChI=1S/C17H28BBrN4O4S2/c1-3-18(4-2)27-16(24)14(20)7-5-6-10-22-17(28)23-15-9-8-12(11-13(15)19)29(21,25)26/h8-9,11,14H,3-7,10,20H2,1-2H3,(H2,21,25,26)(H2,22,23,28)/t14-/m0/s1
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92n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human recombinant catalytic domain of carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem Lett 21: 2975-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.055
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50346731
PNG
(CHEMBL1797786)
Show SMILES CCB(CC)OC(=O)[C@@H](N)CCCCNC(=S)NCCc1ccc(cc1)S(N)(=O)=O |r|
Show InChI InChI=1S/C19H33BN4O4S2/c1-3-20(4-2)28-18(25)17(21)7-5-6-13-23-19(29)24-14-12-15-8-10-16(11-9-15)30(22,26)27/h8-11,17H,3-7,12-14,21H2,1-2H3,(H2,22,26,27)(H2,23,24,29)/t17-/m0/s1
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94n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human full length cytosolic isoform of carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem Lett 21: 2975-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.055
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50346732
PNG
(CHEMBL1797785)
Show SMILES CCB(CC)OC(=O)[C@@H](N)CCCCNC(=S)NCc1ccc(cc1)S(N)(=O)=O |r|
Show InChI InChI=1S/C18H31BN4O4S2/c1-3-19(4-2)27-17(24)16(20)7-5-6-12-22-18(28)23-13-14-8-10-15(11-9-14)29(21,25)26/h8-11,16H,3-7,12-13,20H2,1-2H3,(H2,21,25,26)(H2,22,23,28)/t16-/m0/s1
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96n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human full length cytosolic isoform of carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem Lett 21: 2975-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.055
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM10857
PNG
(4-aminobenzene-1-sulfonamide | CHEMBL21 | Sulfanil...)
Show SMILES Nc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)
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240n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human full length cytosolic isoform of carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem Lett 21: 2975-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.055
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human full length cytosolic isoform of carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem Lett 21: 2975-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.055
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM10857
PNG
(4-aminobenzene-1-sulfonamide | CHEMBL21 | Sulfanil...)
Show SMILES Nc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)
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294n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human recombinant catalytic domain of carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem Lett 21: 2975-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.055
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50346724
PNG
(CHEMBL1797788)
Show SMILES CCB(CC)OC(=O)[C@@H](N)CCCCNC(=S)Nc1ccc(cc1F)S(N)(=O)=O |r|
Show InChI InChI=1S/C17H28BFN4O4S2/c1-3-18(4-2)27-16(24)14(20)7-5-6-10-22-17(28)23-15-9-8-12(11-13(15)19)29(21,25)26/h8-9,11,14H,3-7,10,20H2,1-2H3,(H2,21,25,26)(H2,22,23,28)/t14-/m0/s1
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295n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human full length cytosolic isoform of carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem Lett 21: 2975-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.055
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50346723
PNG
(CHEMBL1797787)
Show SMILES CCB(CC)OC(=O)[C@@H](N)CCCCNC(=S)Nc1ccc(cc1Cl)S(N)(=O)=O |r|
Show InChI InChI=1S/C17H28BClN4O4S2/c1-3-18(4-2)27-16(24)14(20)7-5-6-10-22-17(28)23-15-9-8-12(11-13(15)19)29(21,25)26/h8-9,11,14H,3-7,10,20H2,1-2H3,(H2,21,25,26)(H2,22,23,28)/t14-/m0/s1
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351n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human full length cytosolic isoform of carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem Lett 21: 2975-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.055
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50346725
PNG
(CHEMBL1797789)
Show SMILES CCB(CC)OC(=O)[C@@H](N)CCCCNC(=S)Nc1ccc(cc1Br)S(N)(=O)=O |r|
Show InChI InChI=1S/C17H28BBrN4O4S2/c1-3-18(4-2)27-16(24)14(20)7-5-6-10-22-17(28)23-15-9-8-12(11-13(15)19)29(21,25)26/h8-9,11,14H,3-7,10,20H2,1-2H3,(H2,21,25,26)(H2,22,23,28)/t14-/m0/s1
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486n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human full length cytosolic isoform of carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem Lett 21: 2975-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.055
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM10883
PNG
(4,5-dichlorobenzene-1,3-disulfonamide | CHEMBL17 |...)
Show SMILES NS(=O)(=O)c1cc(Cl)c(Cl)c(c1)S(N)(=O)=O
Show InChI InChI=1S/C6H6Cl2N2O4S2/c7-4-1-3(15(9,11)12)2-5(6(4)8)16(10,13)14/h1-2H,(H2,9,11,12)(H2,10,13,14)
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1.20E+3n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human full length cytosolic isoform of carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem Lett 21: 2975-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.055
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50346724
PNG
(CHEMBL1797788)
Show SMILES CCB(CC)OC(=O)[C@@H](N)CCCCNC(=S)Nc1ccc(cc1F)S(N)(=O)=O |r|
Show InChI InChI=1S/C17H28BFN4O4S2/c1-3-18(4-2)27-16(24)14(20)7-5-6-10-22-17(28)23-15-9-8-12(11-13(15)19)29(21,25)26/h8-9,11,14H,3-7,10,20H2,1-2H3,(H2,21,25,26)(H2,22,23,28)/t14-/m0/s1
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3.65E+3n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human full length cytosolic isoform of carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem Lett 21: 2975-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.055
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50346730
PNG
(CHEMBL1797784)
Show SMILES CCB(CC)OC(=O)[C@@H](N)CCCCNC(=S)Nc1cccc(c1)S(N)(=O)=O |r|
Show InChI InChI=1S/C17H29BN4O4S2/c1-3-18(4-2)26-16(23)15(19)10-5-6-11-21-17(27)22-13-8-7-9-14(12-13)28(20,24)25/h7-9,12,15H,3-6,10-11,19H2,1-2H3,(H2,20,24,25)(H2,21,22,27)/t15-/m0/s1
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3.87E+3n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human full length cytosolic isoform of carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem Lett 21: 2975-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.055
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50346725
PNG
(CHEMBL1797789)
Show SMILES CCB(CC)OC(=O)[C@@H](N)CCCCNC(=S)Nc1ccc(cc1Br)S(N)(=O)=O |r|
Show InChI InChI=1S/C17H28BBrN4O4S2/c1-3-18(4-2)27-16(24)14(20)7-5-6-10-22-17(28)23-15-9-8-12(11-13(15)19)29(21,25)26/h8-9,11,14H,3-7,10,20H2,1-2H3,(H2,21,25,26)(H2,22,23,28)/t14-/m0/s1
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6.34E+3n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human full length cytosolic isoform of carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem Lett 21: 2975-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.055
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50346723
PNG
(CHEMBL1797787)
Show SMILES CCB(CC)OC(=O)[C@@H](N)CCCCNC(=S)Nc1ccc(cc1Cl)S(N)(=O)=O |r|
Show InChI InChI=1S/C17H28BClN4O4S2/c1-3-18(4-2)27-16(24)14(20)7-5-6-10-22-17(28)23-15-9-8-12(11-13(15)19)29(21,25)26/h8-9,11,14H,3-7,10,20H2,1-2H3,(H2,21,25,26)(H2,22,23,28)/t14-/m0/s1
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6.39E+3n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human full length cytosolic isoform of carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem Lett 21: 2975-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.055
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM10857
PNG
(4-aminobenzene-1-sulfonamide | CHEMBL21 | Sulfanil...)
Show SMILES Nc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)
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2.50E+4n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human full length cytosolic isoform of carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem Lett 21: 2975-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.055
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%