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PubMed code 22621623

Compile data set for download or QSAR
Found 44 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 12


(Homo sapiens (Human))
BDBM50387125
PNG
(4-ureidophenyl sulfamate ring derivative 3j | CHEM...)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1
Show InChI InChI=1S/C13H8F5N3O4S/c14-7-8(15)10(17)12(11(18)9(7)16)21-13(22)20-5-1-3-6(4-2-5)25-26(19,23)24/h1-4H,(H2,19,23,24)(H2,20,21,22)
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1n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant transmembrane CA12 preincubated for 15 mins by stopped-flow CO2 hydration method


J Med Chem 55: 5591-600 (2012)


Article DOI: 10.1021/jm300529u
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50387131
PNG
(4-ureidophenyl sulfamate ring derivative 3p | CHEM...)
Show SMILES Cc1cc(C)cc(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)c1
Show InChI InChI=1S/C15H17N3O4S/c1-10-7-11(2)9-13(8-10)18-15(19)17-12-3-5-14(6-4-12)22-23(16,20)21/h3-9H,1-2H3,(H2,16,20,21)(H2,17,18,19)
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2n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant transmembrane CA12 preincubated for 15 mins by stopped-flow CO2 hydration method


J Med Chem 55: 5591-600 (2012)


Article DOI: 10.1021/jm300529u
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50387129
PNG
(4-ureidophenyl sulfamate ring derivative 3n | CHEM...)
Show SMILES CN(C)c1ccc(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)cc1
Show InChI InChI=1S/C15H18N4O4S/c1-19(2)13-7-3-11(4-8-13)17-15(20)18-12-5-9-14(10-6-12)23-24(16,21)22/h3-10H,1-2H3,(H2,16,21,22)(H2,17,18,20)
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2n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant transmembrane CA12 preincubated for 15 mins by stopped-flow CO2 hydration method


J Med Chem 55: 5591-600 (2012)


Article DOI: 10.1021/jm300529u
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50387117
PNG
(4-ureidophenyl sulfamate ring derivative 3g | CHEM...)
Show SMILES COc1ccc(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)cc1
Show InChI InChI=1S/C14H15N3O5S/c1-21-12-6-2-10(3-7-12)16-14(18)17-11-4-8-13(9-5-11)22-23(15,19)20/h2-9H,1H3,(H2,15,19,20)(H2,16,17,18)
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3n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant transmembrane CA12 preincubated for 15 mins by stopped-flow CO2 hydration method


J Med Chem 55: 5591-600 (2012)


Article DOI: 10.1021/jm300529u
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50387128
PNG
(4-ureidophenyl sulfamate ring derivative 3m | CHEM...)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(cc2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C13H12N4O6S/c14-24(21,22)23-12-7-3-10(4-8-12)16-13(18)15-9-1-5-11(6-2-9)17(19)20/h1-8H,(H2,14,21,22)(H2,15,16,18)
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4n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant transmembrane CA12 preincubated for 15 mins by stopped-flow CO2 hydration method


J Med Chem 55: 5591-600 (2012)


Article DOI: 10.1021/jm300529u
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50387116
PNG
(4-ureidophenyl sulfamate ring derivative 3x | CHEM...)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C13H12ClN3O4S/c14-9-1-3-10(4-2-9)16-13(18)17-11-5-7-12(8-6-11)21-22(15,19)20/h1-8H,(H2,15,19,20)(H2,16,17,18)
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5n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant transmembrane CA12 preincubated for 15 mins by stopped-flow CO2 hydration method


J Med Chem 55: 5591-600 (2012)


Article DOI: 10.1021/jm300529u
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50387125
PNG
(4-ureidophenyl sulfamate ring derivative 3j | CHEM...)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1
Show InChI InChI=1S/C13H8F5N3O4S/c14-7-8(15)10(17)12(11(18)9(7)16)21-13(22)20-5-1-3-6(4-2-5)25-26(19,23)24/h1-4H,(H2,19,23,24)(H2,20,21,22)
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6n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant transmembrane CA9 preincubated for 15 mins by stopped-flow CO2 hydration method


J Med Chem 55: 5591-600 (2012)


Article DOI: 10.1021/jm300529u
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50387128
PNG
(4-ureidophenyl sulfamate ring derivative 3m | CHEM...)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(cc2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C13H12N4O6S/c14-24(21,22)23-12-7-3-10(4-8-12)16-13(18)15-9-1-5-11(6-2-9)17(19)20/h1-8H,(H2,14,21,22)(H2,15,16,18)
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6n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant transmembrane CA9 preincubated for 15 mins by stopped-flow CO2 hydration method


J Med Chem 55: 5591-600 (2012)


Article DOI: 10.1021/jm300529u
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50387127
PNG
(4-ureidophenyl sulfamate ring derivative 3l | CHEM...)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)NCCc2ccccc2)cc1
Show InChI InChI=1S/C15H17N3O4S/c16-23(20,21)22-14-8-6-13(7-9-14)18-15(19)17-11-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H2,16,20,21)(H2,17,18,19)
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7n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant transmembrane CA12 preincubated for 15 mins by stopped-flow CO2 hydration method


J Med Chem 55: 5591-600 (2012)


Article DOI: 10.1021/jm300529u
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50387131
PNG
(4-ureidophenyl sulfamate ring derivative 3p | CHEM...)
Show SMILES Cc1cc(C)cc(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)c1
Show InChI InChI=1S/C15H17N3O4S/c1-10-7-11(2)9-13(8-10)18-15(19)17-12-3-5-14(6-4-12)22-23(16,20)21/h3-9H,1-2H3,(H2,16,20,21)(H2,17,18,19)
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7n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant transmembrane CA9 preincubated for 15 mins by stopped-flow CO2 hydration method


J Med Chem 55: 5591-600 (2012)


Article DOI: 10.1021/jm300529u
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50387124
PNG
(4-ureidophenyl sulfamate ring derivative 3i | CHEM...)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1
Show InChI InChI=1S/C19H17N3O5S/c20-28(24,25)27-18-12-8-15(9-13-18)22-19(23)21-14-6-10-17(11-7-14)26-16-4-2-1-3-5-16/h1-13H,(H2,20,24,25)(H2,21,22,23)
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8n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant transmembrane CA12 preincubated for 15 mins by stopped-flow CO2 hydration method


J Med Chem 55: 5591-600 (2012)


Article DOI: 10.1021/jm300529u
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50387115
PNG
(CHEMBL2047797)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(F)cc2)cc1
Show InChI InChI=1S/C13H12FN3O4S/c14-9-1-3-10(4-2-9)16-13(18)17-11-5-7-12(8-6-11)21-22(15,19)20/h1-8H,(H2,15,19,20)(H2,16,17,18)
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9n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant transmembrane CA12 preincubated for 15 mins by stopped-flow CO2 hydration method


J Med Chem 55: 5591-600 (2012)


Article DOI: 10.1021/jm300529u
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50387129
PNG
(4-ureidophenyl sulfamate ring derivative 3n | CHEM...)
Show SMILES CN(C)c1ccc(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)cc1
Show InChI InChI=1S/C15H18N4O4S/c1-19(2)13-7-3-11(4-8-13)17-15(20)18-12-5-9-14(10-6-12)23-24(16,21)22/h3-10H,1-2H3,(H2,16,21,22)(H2,17,18,20)
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9n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant transmembrane CA9 preincubated for 15 mins by stopped-flow CO2 hydration method


J Med Chem 55: 5591-600 (2012)


Article DOI: 10.1021/jm300529u
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50387116
PNG
(4-ureidophenyl sulfamate ring derivative 3x | CHEM...)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C13H12ClN3O4S/c14-9-1-3-10(4-2-9)16-13(18)17-11-5-7-12(8-6-11)21-22(15,19)20/h1-8H,(H2,15,19,20)(H2,16,17,18)
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12n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant transmembrane CA9 preincubated for 15 mins by stopped-flow CO2 hydration method


J Med Chem 55: 5591-600 (2012)


Article DOI: 10.1021/jm300529u
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50391384
PNG
(CHEMBL2148104)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=S)Nc2ccc(c(c2)C(O)=O)-c2c3ccc(O)cc3oc3cc(=O)ccc23)cc1 |(-14.52,-41.63,;-13.19,-40.87,;-12.09,-39.79,;-13.96,-39.53,;-11.86,-41.64,;-10.51,-40.88,;-10.51,-39.34,;-9.17,-38.57,;-7.84,-39.35,;-6.5,-38.59,;-5.18,-39.37,;-5.19,-40.9,;-3.85,-38.6,;-2.52,-39.38,;-2.52,-40.92,;-1.19,-41.69,;.13,-40.93,;.15,-39.39,;-1.18,-38.61,;1.49,-38.63,;1.51,-37.09,;2.25,-39.77,;1.46,-41.7,;1.45,-43.24,;.11,-44,;.1,-45.53,;1.43,-46.32,;1.41,-47.86,;2.77,-45.57,;2.78,-44.02,;4.12,-43.26,;4.13,-41.72,;5.47,-40.96,;5.48,-39.42,;6.81,-38.65,;4.14,-38.63,;2.82,-39.42,;2.8,-40.94,;-7.84,-40.89,;-9.17,-41.65,)|
Show InChI InChI=1S/C27H19N3O8S2/c28-40(35,36)38-18-6-1-14(2-7-18)29-27(39)30-15-3-8-19(22(11-15)26(33)34)25-20-9-4-16(31)12-23(20)37-24-13-17(32)5-10-21(24)25/h1-13,31H,(H,33,34)(H2,28,35,36)(H2,29,30,39)
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12n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant transmembrane CA9 preincubated for 15 mins by stopped-flow CO2 hydration method


J Med Chem 55: 5591-600 (2012)


Article DOI: 10.1021/jm300529u
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50387115
PNG
(CHEMBL2047797)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(F)cc2)cc1
Show InChI InChI=1S/C13H12FN3O4S/c14-9-1-3-10(4-2-9)16-13(18)17-11-5-7-12(8-6-11)21-22(15,19)20/h1-8H,(H2,15,19,20)(H2,16,17,18)
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13n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant transmembrane CA9 preincubated for 15 mins by stopped-flow CO2 hydration method


J Med Chem 55: 5591-600 (2012)


Article DOI: 10.1021/jm300529u
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50391385
PNG
(CHEMBL2148105)
Show SMILES NS(=O)(=O)Oc1ccc(cc1)-[n+]1c(cc(cc1-c1ccccc1)-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C29H23N2O3S/c30-35(32,33)34-27-18-16-26(17-19-27)31-28(23-12-6-2-7-13-23)20-25(22-10-4-1-5-11-22)21-29(31)24-14-8-3-9-15-24/h1-21H,(H2,30,32,33)/q+1
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14n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant transmembrane CA9 preincubated for 15 mins by stopped-flow CO2 hydration method


J Med Chem 55: 5591-600 (2012)


Article DOI: 10.1021/jm300529u
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50387117
PNG
(4-ureidophenyl sulfamate ring derivative 3g | CHEM...)
Show SMILES COc1ccc(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)cc1
Show InChI InChI=1S/C14H15N3O5S/c1-21-12-6-2-10(3-7-12)16-14(18)17-11-4-8-13(9-5-11)22-23(15,19)20/h2-9H,1H3,(H2,15,19,20)(H2,16,17,18)
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15n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant transmembrane CA9 preincubated for 15 mins by stopped-flow CO2 hydration method


J Med Chem 55: 5591-600 (2012)


Article DOI: 10.1021/jm300529u
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50387127
PNG
(4-ureidophenyl sulfamate ring derivative 3l | CHEM...)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)NCCc2ccccc2)cc1
Show InChI InChI=1S/C15H17N3O4S/c16-23(20,21)22-14-8-6-13(7-9-14)18-15(19)17-11-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H2,16,20,21)(H2,17,18,19)
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18n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant transmembrane CA9 preincubated for 15 mins by stopped-flow CO2 hydration method


J Med Chem 55: 5591-600 (2012)


Article DOI: 10.1021/jm300529u
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50391384
PNG
(CHEMBL2148104)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=S)Nc2ccc(c(c2)C(O)=O)-c2c3ccc(O)cc3oc3cc(=O)ccc23)cc1 |(-14.52,-41.63,;-13.19,-40.87,;-12.09,-39.79,;-13.96,-39.53,;-11.86,-41.64,;-10.51,-40.88,;-10.51,-39.34,;-9.17,-38.57,;-7.84,-39.35,;-6.5,-38.59,;-5.18,-39.37,;-5.19,-40.9,;-3.85,-38.6,;-2.52,-39.38,;-2.52,-40.92,;-1.19,-41.69,;.13,-40.93,;.15,-39.39,;-1.18,-38.61,;1.49,-38.63,;1.51,-37.09,;2.25,-39.77,;1.46,-41.7,;1.45,-43.24,;.11,-44,;.1,-45.53,;1.43,-46.32,;1.41,-47.86,;2.77,-45.57,;2.78,-44.02,;4.12,-43.26,;4.13,-41.72,;5.47,-40.96,;5.48,-39.42,;6.81,-38.65,;4.14,-38.63,;2.82,-39.42,;2.8,-40.94,;-7.84,-40.89,;-9.17,-41.65,)|
Show InChI InChI=1S/C27H19N3O8S2/c28-40(35,36)38-18-6-1-14(2-7-18)29-27(39)30-15-3-8-19(22(11-15)26(33)34)25-20-9-4-16(31)12-23(20)37-24-13-17(32)5-10-21(24)25/h1-13,31H,(H,33,34)(H2,28,35,36)(H2,29,30,39)
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19n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant transmembrane CA12 preincubated for 15 mins by stopped-flow CO2 hydration method


J Med Chem 55: 5591-600 (2012)


Article DOI: 10.1021/jm300529u
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50387124
PNG
(4-ureidophenyl sulfamate ring derivative 3i | CHEM...)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1
Show InChI InChI=1S/C19H17N3O5S/c20-28(24,25)27-18-12-8-15(9-13-18)22-19(23)21-14-6-10-17(11-7-14)26-16-4-2-1-3-5-16/h1-13H,(H2,20,24,25)(H2,21,22,23)
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27n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant transmembrane CA9 preincubated for 15 mins by stopped-flow CO2 hydration method


J Med Chem 55: 5591-600 (2012)


Article DOI: 10.1021/jm300529u
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50391385
PNG
(CHEMBL2148105)
Show SMILES NS(=O)(=O)Oc1ccc(cc1)-[n+]1c(cc(cc1-c1ccccc1)-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C29H23N2O3S/c30-35(32,33)34-27-18-16-26(17-19-27)31-28(23-12-6-2-7-13-23)20-25(22-10-4-1-5-11-22)21-29(31)24-14-8-3-9-15-24/h1-21H,(H2,30,32,33)/q+1
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29n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant transmembrane CA12 preincubated for 15 mins by stopped-flow CO2 hydration method


J Med Chem 55: 5591-600 (2012)


Article DOI: 10.1021/jm300529u
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50387125
PNG
(4-ureidophenyl sulfamate ring derivative 3j | CHEM...)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1
Show InChI InChI=1S/C13H8F5N3O4S/c14-7-8(15)10(17)12(11(18)9(7)16)21-13(22)20-5-1-3-6(4-2-5)25-26(19,23)24/h1-4H,(H2,19,23,24)(H2,20,21,22)
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145n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cytosolic CA2 preincubated for 15 mins by stopped-flow CO2 hydration method


J Med Chem 55: 5591-600 (2012)


Article DOI: 10.1021/jm300529u
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50387127
PNG
(4-ureidophenyl sulfamate ring derivative 3l | CHEM...)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)NCCc2ccccc2)cc1
Show InChI InChI=1S/C15H17N3O4S/c16-23(20,21)22-14-8-6-13(7-9-14)18-15(19)17-11-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H2,16,20,21)(H2,17,18,19)
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213n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cytosolic CA2 preincubated for 15 mins by stopped-flow CO2 hydration method


J Med Chem 55: 5591-600 (2012)


Article DOI: 10.1021/jm300529u
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50387115
PNG
(CHEMBL2047797)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(F)cc2)cc1
Show InChI InChI=1S/C13H12FN3O4S/c14-9-1-3-10(4-2-9)16-13(18)17-11-5-7-12(8-6-11)21-22(15,19)20/h1-8H,(H2,15,19,20)(H2,16,17,18)
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287n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cytosolic CA2 preincubated for 15 mins by stopped-flow CO2 hydration method


J Med Chem 55: 5591-600 (2012)


Article DOI: 10.1021/jm300529u
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50387116
PNG
(4-ureidophenyl sulfamate ring derivative 3x | CHEM...)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C13H12ClN3O4S/c14-9-1-3-10(4-2-9)16-13(18)17-11-5-7-12(8-6-11)21-22(15,19)20/h1-8H,(H2,15,19,20)(H2,16,17,18)
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291n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cytosolic CA2 preincubated for 15 mins by stopped-flow CO2 hydration method


J Med Chem 55: 5591-600 (2012)


Article DOI: 10.1021/jm300529u
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50387124
PNG
(4-ureidophenyl sulfamate ring derivative 3i | CHEM...)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1
Show InChI InChI=1S/C19H17N3O5S/c20-28(24,25)27-18-12-8-15(9-13-18)22-19(23)21-14-6-10-17(11-7-14)26-16-4-2-1-3-5-16/h1-13H,(H2,20,24,25)(H2,21,22,23)
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319n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cytosolic CA2 preincubated for 15 mins by stopped-flow CO2 hydration method


J Med Chem 55: 5591-600 (2012)


Article DOI: 10.1021/jm300529u
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50387129
PNG
(4-ureidophenyl sulfamate ring derivative 3n | CHEM...)
Show SMILES CN(C)c1ccc(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)cc1
Show InChI InChI=1S/C15H18N4O4S/c1-19(2)13-7-3-11(4-8-13)17-15(20)18-12-5-9-14(10-6-12)23-24(16,21)22/h3-10H,1-2H3,(H2,16,21,22)(H2,17,18,20)
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348n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cytosolic CA2 preincubated for 15 mins by stopped-flow CO2 hydration method


J Med Chem 55: 5591-600 (2012)


Article DOI: 10.1021/jm300529u
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50387117
PNG
(4-ureidophenyl sulfamate ring derivative 3g | CHEM...)
Show SMILES COc1ccc(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)cc1
Show InChI InChI=1S/C14H15N3O5S/c1-21-12-6-2-10(3-7-12)16-14(18)17-11-4-8-13(9-5-11)22-23(15,19)20/h2-9H,1H3,(H2,15,19,20)(H2,16,17,18)
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413n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cytosolic CA2 preincubated for 15 mins by stopped-flow CO2 hydration method


J Med Chem 55: 5591-600 (2012)


Article DOI: 10.1021/jm300529u
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50387128
PNG
(4-ureidophenyl sulfamate ring derivative 3m | CHEM...)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(cc2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C13H12N4O6S/c14-24(21,22)23-12-7-3-10(4-8-12)16-13(18)15-9-1-5-11(6-2-9)17(19)20/h1-8H,(H2,14,21,22)(H2,15,16,18)
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450n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cytosolic CA2 preincubated for 15 mins by stopped-flow CO2 hydration method


J Med Chem 55: 5591-600 (2012)


Article DOI: 10.1021/jm300529u
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50387131
PNG
(4-ureidophenyl sulfamate ring derivative 3p | CHEM...)
Show SMILES Cc1cc(C)cc(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)c1
Show InChI InChI=1S/C15H17N3O4S/c1-10-7-11(2)9-13(8-10)18-15(19)17-12-3-5-14(6-4-12)22-23(16,20)21/h3-9H,1-2H3,(H2,16,20,21)(H2,17,18,19)
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546n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cytosolic CA2 preincubated for 15 mins by stopped-flow CO2 hydration method


J Med Chem 55: 5591-600 (2012)


Article DOI: 10.1021/jm300529u
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50391384
PNG
(CHEMBL2148104)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=S)Nc2ccc(c(c2)C(O)=O)-c2c3ccc(O)cc3oc3cc(=O)ccc23)cc1 |(-14.52,-41.63,;-13.19,-40.87,;-12.09,-39.79,;-13.96,-39.53,;-11.86,-41.64,;-10.51,-40.88,;-10.51,-39.34,;-9.17,-38.57,;-7.84,-39.35,;-6.5,-38.59,;-5.18,-39.37,;-5.19,-40.9,;-3.85,-38.6,;-2.52,-39.38,;-2.52,-40.92,;-1.19,-41.69,;.13,-40.93,;.15,-39.39,;-1.18,-38.61,;1.49,-38.63,;1.51,-37.09,;2.25,-39.77,;1.46,-41.7,;1.45,-43.24,;.11,-44,;.1,-45.53,;1.43,-46.32,;1.41,-47.86,;2.77,-45.57,;2.78,-44.02,;4.12,-43.26,;4.13,-41.72,;5.47,-40.96,;5.48,-39.42,;6.81,-38.65,;4.14,-38.63,;2.82,-39.42,;2.8,-40.94,;-7.84,-40.89,;-9.17,-41.65,)|
Show InChI InChI=1S/C27H19N3O8S2/c28-40(35,36)38-18-6-1-14(2-7-18)29-27(39)30-15-3-8-19(22(11-15)26(33)34)25-20-9-4-16(31)12-23(20)37-24-13-17(32)5-10-21(24)25/h1-13,31H,(H,33,34)(H2,28,35,36)(H2,29,30,39)
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569n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cytosolic CA2 preincubated for 15 mins by stopped-flow CO2 hydration method


J Med Chem 55: 5591-600 (2012)


Article DOI: 10.1021/jm300529u
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50391385
PNG
(CHEMBL2148105)
Show SMILES NS(=O)(=O)Oc1ccc(cc1)-[n+]1c(cc(cc1-c1ccccc1)-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C29H23N2O3S/c30-35(32,33)34-27-18-16-26(17-19-27)31-28(23-12-6-2-7-13-23)20-25(22-10-4-1-5-11-22)21-29(31)24-14-8-3-9-15-24/h1-21H,(H2,30,32,33)/q+1
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760n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cytosolic CA2 preincubated for 15 mins by stopped-flow CO2 hydration method


J Med Chem 55: 5591-600 (2012)


Article DOI: 10.1021/jm300529u
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50387128
PNG
(4-ureidophenyl sulfamate ring derivative 3m | CHEM...)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(cc2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C13H12N4O6S/c14-24(21,22)23-12-7-3-10(4-8-12)16-13(18)15-9-1-5-11(6-2-9)17(19)20/h1-8H,(H2,14,21,22)(H2,15,16,18)
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1.23E+3n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cytosolic CA1 preincubated for 15 mins by stopped-flow CO2 hydration method


J Med Chem 55: 5591-600 (2012)


Article DOI: 10.1021/jm300529u
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50387117
PNG
(4-ureidophenyl sulfamate ring derivative 3g | CHEM...)
Show SMILES COc1ccc(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)cc1
Show InChI InChI=1S/C14H15N3O5S/c1-21-12-6-2-10(3-7-12)16-14(18)17-11-4-8-13(9-5-11)22-23(15,19)20/h2-9H,1H3,(H2,15,19,20)(H2,16,17,18)
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2.35E+3n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cytosolic CA1 preincubated for 15 mins by stopped-flow CO2 hydration method


J Med Chem 55: 5591-600 (2012)


Article DOI: 10.1021/jm300529u
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50387115
PNG
(CHEMBL2047797)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(F)cc2)cc1
Show InChI InChI=1S/C13H12FN3O4S/c14-9-1-3-10(4-2-9)16-13(18)17-11-5-7-12(8-6-11)21-22(15,19)20/h1-8H,(H2,15,19,20)(H2,16,17,18)
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2.80E+3n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cytosolic CA1 preincubated for 15 mins by stopped-flow CO2 hydration method


J Med Chem 55: 5591-600 (2012)


Article DOI: 10.1021/jm300529u
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50387116
PNG
(4-ureidophenyl sulfamate ring derivative 3x | CHEM...)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C13H12ClN3O4S/c14-9-1-3-10(4-2-9)16-13(18)17-11-5-7-12(8-6-11)21-22(15,19)20/h1-8H,(H2,15,19,20)(H2,16,17,18)
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2.87E+3n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cytosolic CA1 preincubated for 15 mins by stopped-flow CO2 hydration method


J Med Chem 55: 5591-600 (2012)


Article DOI: 10.1021/jm300529u
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50387125
PNG
(4-ureidophenyl sulfamate ring derivative 3j | CHEM...)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1
Show InChI InChI=1S/C13H8F5N3O4S/c14-7-8(15)10(17)12(11(18)9(7)16)21-13(22)20-5-1-3-6(4-2-5)25-26(19,23)24/h1-4H,(H2,19,23,24)(H2,20,21,22)
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3.18E+3n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cytosolic CA1 preincubated for 15 mins by stopped-flow CO2 hydration method


J Med Chem 55: 5591-600 (2012)


Article DOI: 10.1021/jm300529u
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50387124
PNG
(4-ureidophenyl sulfamate ring derivative 3i | CHEM...)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1
Show InChI InChI=1S/C19H17N3O5S/c20-28(24,25)27-18-12-8-15(9-13-18)22-19(23)21-14-6-10-17(11-7-14)26-16-4-2-1-3-5-16/h1-13H,(H2,20,24,25)(H2,21,22,23)
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4.36E+3n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cytosolic CA1 preincubated for 15 mins by stopped-flow CO2 hydration method


J Med Chem 55: 5591-600 (2012)


Article DOI: 10.1021/jm300529u
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50387129
PNG
(4-ureidophenyl sulfamate ring derivative 3n | CHEM...)
Show SMILES CN(C)c1ccc(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)cc1
Show InChI InChI=1S/C15H18N4O4S/c1-19(2)13-7-3-11(4-8-13)17-15(20)18-12-5-9-14(10-6-12)23-24(16,21)22/h3-10H,1-2H3,(H2,16,21,22)(H2,17,18,20)
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4.37E+3n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cytosolic CA1 preincubated for 15 mins by stopped-flow CO2 hydration method


J Med Chem 55: 5591-600 (2012)


Article DOI: 10.1021/jm300529u
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50387127
PNG
(4-ureidophenyl sulfamate ring derivative 3l | CHEM...)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)NCCc2ccccc2)cc1
Show InChI InChI=1S/C15H17N3O4S/c16-23(20,21)22-14-8-6-13(7-9-14)18-15(19)17-11-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H2,16,20,21)(H2,17,18,19)
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5.46E+3n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cytosolic CA1 preincubated for 15 mins by stopped-flow CO2 hydration method


J Med Chem 55: 5591-600 (2012)


Article DOI: 10.1021/jm300529u
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50387131
PNG
(4-ureidophenyl sulfamate ring derivative 3p | CHEM...)
Show SMILES Cc1cc(C)cc(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)c1
Show InChI InChI=1S/C15H17N3O4S/c1-10-7-11(2)9-13(8-10)18-15(19)17-12-3-5-14(6-4-12)22-23(16,20)21/h3-9H,1-2H3,(H2,16,20,21)(H2,17,18,19)
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5.60E+3n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cytosolic CA1 preincubated for 15 mins by stopped-flow CO2 hydration method


J Med Chem 55: 5591-600 (2012)


Article DOI: 10.1021/jm300529u
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50391384
PNG
(CHEMBL2148104)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=S)Nc2ccc(c(c2)C(O)=O)-c2c3ccc(O)cc3oc3cc(=O)ccc23)cc1 |(-14.52,-41.63,;-13.19,-40.87,;-12.09,-39.79,;-13.96,-39.53,;-11.86,-41.64,;-10.51,-40.88,;-10.51,-39.34,;-9.17,-38.57,;-7.84,-39.35,;-6.5,-38.59,;-5.18,-39.37,;-5.19,-40.9,;-3.85,-38.6,;-2.52,-39.38,;-2.52,-40.92,;-1.19,-41.69,;.13,-40.93,;.15,-39.39,;-1.18,-38.61,;1.49,-38.63,;1.51,-37.09,;2.25,-39.77,;1.46,-41.7,;1.45,-43.24,;.11,-44,;.1,-45.53,;1.43,-46.32,;1.41,-47.86,;2.77,-45.57,;2.78,-44.02,;4.12,-43.26,;4.13,-41.72,;5.47,-40.96,;5.48,-39.42,;6.81,-38.65,;4.14,-38.63,;2.82,-39.42,;2.8,-40.94,;-7.84,-40.89,;-9.17,-41.65,)|
Show InChI InChI=1S/C27H19N3O8S2/c28-40(35,36)38-18-6-1-14(2-7-18)29-27(39)30-15-3-8-19(22(11-15)26(33)34)25-20-9-4-16(31)12-23(20)37-24-13-17(32)5-10-21(24)25/h1-13,31H,(H,33,34)(H2,28,35,36)(H2,29,30,39)
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6.13E+3n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cytosolic CA1 preincubated for 15 mins by stopped-flow CO2 hydration method


J Med Chem 55: 5591-600 (2012)


Article DOI: 10.1021/jm300529u
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50391385
PNG
(CHEMBL2148105)
Show SMILES NS(=O)(=O)Oc1ccc(cc1)-[n+]1c(cc(cc1-c1ccccc1)-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C29H23N2O3S/c30-35(32,33)34-27-18-16-26(17-19-27)31-28(23-12-6-2-7-13-23)20-25(22-10-4-1-5-11-22)21-29(31)24-14-8-3-9-15-24/h1-21H,(H2,30,32,33)/q+1
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1.25E+4n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cytosolic CA1 preincubated for 15 mins by stopped-flow CO2 hydration method


J Med Chem 55: 5591-600 (2012)


Article DOI: 10.1021/jm300529u
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%