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Compile Data Set for Download or QSAR

Found 431 hits with Last Name = 'fruttero' and Initial = 'r'   
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
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50131891
PNG
(3-Methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylic a...)
Show SMILES Cc1c(oc2c(cccc2c1=O)C(=O)NCCCN1CCN(CC1)c1ccccc1OCCCO[N+]([O-])=O)-c1ccccc1
Show InChI InChI=1S/C33H36N4O7/c1-24-30(38)26-12-7-13-27(32(26)44-31(24)25-10-3-2-4-11-25)33(39)34-16-8-17-35-18-20-36(21-19-35)28-14-5-6-15-29(28)42-22-9-23-43-37(40)41/h2-7,10-15H,8-9,16-23H2,1H3,(H,34,39)
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0.0940n/an/an/an/an/an/an/an/a



Università degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of [3H]-prazosin binding to cloned human Alpha-1A adrenergic receptor in CHO-cells (chinese hamster ovary cells)


J Med Chem 46: 3762-5 (2003)


Article DOI: 10.1021/jm030825u
BindingDB Entry DOI: 10.7270/Q2BZ65FJ
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50131889
PNG
(3-Methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylic a...)
Show SMILES Cc1c(COc2ccccc2N2CCN(CCCNC(=O)c3cccc4c3oc(-c3ccccc3)c(C)c4=O)CC2)no[n+]1[O-]
Show InChI InChI=1S/C34H35N5O6/c1-23-31(40)26-12-8-13-27(33(26)44-32(23)25-10-4-3-5-11-25)34(41)35-16-9-17-37-18-20-38(21-19-37)29-14-6-7-15-30(29)43-22-28-24(2)39(42)45-36-28/h3-8,10-15H,9,16-22H2,1-2H3,(H,35,41)
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0.160n/an/an/an/an/an/an/an/a



Università degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of [3H]-prazosin binding to cloned human Alpha-1A adrenergic receptor in CHO-cells (chinese hamster ovary cells)


J Med Chem 46: 3762-5 (2003)


Article DOI: 10.1021/jm030825u
BindingDB Entry DOI: 10.7270/Q2BZ65FJ
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50057465
PNG
(3-Methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylic a...)
Show SMILES COc1ccccc1N1CCN(CCCNC(=O)c2cccc3c2oc(c(C)c3=O)-c2ccccc2)CC1
Show InChI InChI=1S/C31H33N3O4/c1-22-28(35)24-12-8-13-25(30(24)38-29(22)23-10-4-3-5-11-23)31(36)32-16-9-17-33-18-20-34(21-19-33)26-14-6-7-15-27(26)37-2/h3-8,10-15H,9,16-21H2,1-2H3,(H,32,36)
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0.340n/an/an/an/an/an/an/an/a



Università degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of [3H]-prazosin binding to cloned human Alpha-1A adrenergic receptor in CHO-cells (chinese hamster ovary cells)


J Med Chem 46: 3762-5 (2003)


Article DOI: 10.1021/jm030825u
BindingDB Entry DOI: 10.7270/Q2BZ65FJ
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50131890
PNG
(3-Methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylic a...)
Show SMILES Cc1c(oc2c(cccc2c1=O)C(=O)NCCCN1CCN(CC1)c1ccccc1OCc1no[n+]([O-])c1C#N)-c1ccccc1
Show InChI InChI=1S/C34H32N6O6/c1-23-31(41)25-11-7-12-26(33(25)45-32(23)24-9-3-2-4-10-24)34(42)36-15-8-16-38-17-19-39(20-18-38)28-13-5-6-14-30(28)44-22-27-29(21-35)40(43)46-37-27/h2-7,9-14H,8,15-20,22H2,1H3,(H,36,42)
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0.730n/an/an/an/an/an/an/an/a



Università degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of [3H]-prazosin binding to cloned human Alpha-1A adrenergic receptor in CHO-cells (chinese hamster ovary cells)


J Med Chem 46: 3762-5 (2003)


Article DOI: 10.1021/jm030825u
BindingDB Entry DOI: 10.7270/Q2BZ65FJ
More data for this
Ligand-Target Pair
Adrenergic alpha1B


(Homo sapiens (Human))
BDBM50131891
PNG
(3-Methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylic a...)
Show SMILES Cc1c(oc2c(cccc2c1=O)C(=O)NCCCN1CCN(CC1)c1ccccc1OCCCO[N+]([O-])=O)-c1ccccc1
Show InChI InChI=1S/C33H36N4O7/c1-24-30(38)26-12-7-13-27(32(26)44-31(24)25-10-3-2-4-11-25)33(39)34-16-8-17-35-18-20-36(21-19-35)28-14-5-6-15-29(28)42-22-9-23-43-37(40)41/h2-7,10-15H,8-9,16-23H2,1H3,(H,34,39)
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1.20n/an/an/an/an/an/an/an/a



Università degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of [3H]-prazosin binding to cloned human Alpha-1B adrenergic receptor in CHO-cells (chinese hamster ovary cells)


J Med Chem 46: 3762-5 (2003)


Article DOI: 10.1021/jm030825u
BindingDB Entry DOI: 10.7270/Q2BZ65FJ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50131888
PNG
(4-[2-(4-{3-[(3-Methyl-4-oxo-2-phenyl-4H-chromene-8...)
Show SMILES Cc1c(oc2c(cccc2c1=O)C(=O)NCCCN1CCN(CC1)c1ccccc1OCc1no[n+]([O-])c1C(N)=O)-c1ccccc1
Show InChI InChI=1S/C34H34N6O7/c1-22-30(41)24-11-7-12-25(32(24)46-31(22)23-9-3-2-4-10-23)34(43)36-15-8-16-38-17-19-39(20-18-38)27-13-5-6-14-28(27)45-21-26-29(33(35)42)40(44)47-37-26/h2-7,9-14H,8,15-21H2,1H3,(H2,35,42)(H,36,43)
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1.20n/an/an/an/an/an/an/an/a



Università degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of [3H]-8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor serotonergic receptor in human HeLa cells


J Med Chem 46: 3762-5 (2003)


Article DOI: 10.1021/jm030825u
BindingDB Entry DOI: 10.7270/Q2BZ65FJ
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Homo sapiens (Human))
BDBM50057465
PNG
(3-Methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylic a...)
Show SMILES COc1ccccc1N1CCN(CCCNC(=O)c2cccc3c2oc(c(C)c3=O)-c2ccccc2)CC1
Show InChI InChI=1S/C31H33N3O4/c1-22-28(35)24-12-8-13-25(30(24)38-29(22)23-10-4-3-5-11-23)31(36)32-16-9-17-33-18-20-34(21-19-33)26-14-6-7-15-27(26)37-2/h3-8,10-15H,9,16-21H2,1-2H3,(H,32,36)
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1.5n/an/an/an/an/an/an/an/a



Università degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of [3H]-prazosin binding to cloned human Alpha-1D adrenergic receptor in CHO-cells (chinese hamster ovary cells)


J Med Chem 46: 3762-5 (2003)


Article DOI: 10.1021/jm030825u
BindingDB Entry DOI: 10.7270/Q2BZ65FJ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50131889
PNG
(3-Methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylic a...)
Show SMILES Cc1c(COc2ccccc2N2CCN(CCCNC(=O)c3cccc4c3oc(-c3ccccc3)c(C)c4=O)CC2)no[n+]1[O-]
Show InChI InChI=1S/C34H35N5O6/c1-23-31(40)26-12-8-13-27(33(26)44-32(23)25-10-4-3-5-11-25)34(41)35-16-9-17-37-18-20-38(21-19-37)29-14-6-7-15-30(29)43-22-28-24(2)39(42)45-36-28/h3-8,10-15H,9,16-22H2,1-2H3,(H,35,41)
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1.60n/an/an/an/an/an/an/an/a



Università degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of [3H]-8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor serotonergic receptor in human HeLa cells


J Med Chem 46: 3762-5 (2003)


Article DOI: 10.1021/jm030825u
BindingDB Entry DOI: 10.7270/Q2BZ65FJ
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50131888
PNG
(4-[2-(4-{3-[(3-Methyl-4-oxo-2-phenyl-4H-chromene-8...)
Show SMILES Cc1c(oc2c(cccc2c1=O)C(=O)NCCCN1CCN(CC1)c1ccccc1OCc1no[n+]([O-])c1C(N)=O)-c1ccccc1
Show InChI InChI=1S/C34H34N6O7/c1-22-30(41)24-11-7-12-25(32(24)46-31(22)23-9-3-2-4-10-23)34(43)36-15-8-16-38-17-19-39(20-18-38)27-13-5-6-14-28(27)45-21-26-29(33(35)42)40(44)47-37-26/h2-7,9-14H,8,15-21H2,1H3,(H2,35,42)(H,36,43)
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1.80n/an/an/an/an/an/an/an/a



Università degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of [3H]-prazosin binding to cloned human Alpha-1A adrenergic receptor in CHO-cells (chinese hamster ovary cells)


J Med Chem 46: 3762-5 (2003)


Article DOI: 10.1021/jm030825u
BindingDB Entry DOI: 10.7270/Q2BZ65FJ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50131890
PNG
(3-Methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylic a...)
Show SMILES Cc1c(oc2c(cccc2c1=O)C(=O)NCCCN1CCN(CC1)c1ccccc1OCc1no[n+]([O-])c1C#N)-c1ccccc1
Show InChI InChI=1S/C34H32N6O6/c1-23-31(41)25-11-7-12-26(33(25)45-32(23)24-9-3-2-4-10-24)34(42)36-15-8-16-38-17-19-39(20-18-38)28-13-5-6-14-30(28)44-22-27-29(21-35)40(43)46-37-27/h2-7,9-14H,8,15-20,22H2,1H3,(H,36,42)
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2.20n/an/an/an/an/an/an/an/a



Università degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of [3H]-8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor serotonergic receptor in human HeLa cells


J Med Chem 46: 3762-5 (2003)


Article DOI: 10.1021/jm030825u
BindingDB Entry DOI: 10.7270/Q2BZ65FJ
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50050906
PNG
(CHEMBL3309854)
Show SMILES NS(=O)(=O)c1ccc(Oc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)cc1
Show InChI InChI=1S/C14H11N3O7S2/c15-26(21,22)12-8-6-10(7-9-12)23-13-14(17(18)24-16-13)25(19,20)11-4-2-1-3-5-11/h1-9H,(H2,15,21,22)
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2.90n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of human CA12 by CO2 hydration activity based stopped flow assay


Bioorg Med Chem 22: 3913-21 (2014)


Article DOI: 10.1016/j.bmc.2014.06.016
BindingDB Entry DOI: 10.7270/Q2Q241WD
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50050905
PNG
(CHEMBL3309853)
Show SMILES NS(=O)(=O)c1ccc(Oc2nonc2S(=O)(=O)c2ccccc2)cc1
Show InChI InChI=1S/C14H11N3O6S2/c15-25(20,21)12-8-6-10(7-9-12)22-13-14(17-23-16-13)24(18,19)11-4-2-1-3-5-11/h1-9H,(H2,15,20,21)
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3.10n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of human CA12 by CO2 hydration activity based stopped flow assay


Bioorg Med Chem 22: 3913-21 (2014)


Article DOI: 10.1016/j.bmc.2014.06.016
BindingDB Entry DOI: 10.7270/Q2Q241WD
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Homo sapiens (Human))
BDBM50131891
PNG
(3-Methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylic a...)
Show SMILES Cc1c(oc2c(cccc2c1=O)C(=O)NCCCN1CCN(CC1)c1ccccc1OCCCO[N+]([O-])=O)-c1ccccc1
Show InChI InChI=1S/C33H36N4O7/c1-24-30(38)26-12-7-13-27(32(26)44-31(24)25-10-3-2-4-11-25)33(39)34-16-8-17-35-18-20-36(21-19-35)28-14-5-6-15-29(28)42-22-9-23-43-37(40)41/h2-7,10-15H,8-9,16-23H2,1H3,(H,34,39)
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3.5n/an/an/an/an/an/an/an/a



Università degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of [3H]-prazosin binding to cloned human Alpha-1D adrenergic receptor in CHO-cells (chinese hamster ovary cells)


J Med Chem 46: 3762-5 (2003)


Article DOI: 10.1021/jm030825u
BindingDB Entry DOI: 10.7270/Q2BZ65FJ
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50050921
PNG
(CHEMBL3309370)
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1c(Sc2ccccc2)no[n+]1[O-]
Show InChI InChI=1S/C14H11N3O4S2/c15-23(19,20)12-8-6-10(7-9-12)13-14(16-21-17(13)18)22-11-4-2-1-3-5-11/h1-9H,(H2,15,19,20)
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3.80n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of human CA12 by CO2 hydration activity based stopped flow assay


Bioorg Med Chem 22: 3913-21 (2014)


Article DOI: 10.1016/j.bmc.2014.06.016
BindingDB Entry DOI: 10.7270/Q2Q241WD
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50050920
PNG
(CHEMBL3309369)
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1nonc1Sc1ccccc1
Show InChI InChI=1S/C14H11N3O3S2/c15-22(18,19)12-8-6-10(7-9-12)13-14(17-20-16-13)21-11-4-2-1-3-5-11/h1-9H,(H2,15,18,19)
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3.90n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of human CA12 by CO2 hydration activity based stopped flow assay


Bioorg Med Chem 22: 3913-21 (2014)


Article DOI: 10.1016/j.bmc.2014.06.016
BindingDB Entry DOI: 10.7270/Q2Q241WD
More data for this
Ligand-Target Pair
Adrenergic alpha1B


(Homo sapiens (Human))
BDBM50057465
PNG
(3-Methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylic a...)
Show SMILES COc1ccccc1N1CCN(CCCNC(=O)c2cccc3c2oc(c(C)c3=O)-c2ccccc2)CC1
Show InChI InChI=1S/C31H33N3O4/c1-22-28(35)24-12-8-13-25(30(24)38-29(22)23-10-4-3-5-11-23)31(36)32-16-9-17-33-18-20-34(21-19-33)26-14-6-7-15-27(26)37-2/h3-8,10-15H,9,16-21H2,1-2H3,(H,32,36)
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3.90n/an/an/an/an/an/an/an/a



Università degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of [3H]-prazosin binding to cloned human Alpha-1B adrenergic receptor in CHO-cells (chinese hamster ovary cells)


J Med Chem 46: 3762-5 (2003)


Article DOI: 10.1021/jm030825u
BindingDB Entry DOI: 10.7270/Q2BZ65FJ
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50051028
PNG
(CHEMBL3309359)
Show SMILES CC(C)COc1nonc1S(N)(=O)=O
Show InChI InChI=1S/C6H11N3O4S/c1-4(2)3-12-5-6(9-13-8-5)14(7,10)11/h4H,3H2,1-2H3,(H2,7,10,11)
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3.90n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of human CA9 by CO2 hydration activity based stopped flow assay


Bioorg Med Chem 22: 3913-21 (2014)


Article DOI: 10.1016/j.bmc.2014.06.016
BindingDB Entry DOI: 10.7270/Q2Q241WD
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Homo sapiens (Human))
BDBM50131890
PNG
(3-Methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylic a...)
Show SMILES Cc1c(oc2c(cccc2c1=O)C(=O)NCCCN1CCN(CC1)c1ccccc1OCc1no[n+]([O-])c1C#N)-c1ccccc1
Show InChI InChI=1S/C34H32N6O6/c1-23-31(41)25-11-7-12-26(33(25)45-32(23)24-9-3-2-4-10-24)34(42)36-15-8-16-38-17-19-39(20-18-38)28-13-5-6-14-30(28)44-22-27-29(21-35)40(43)46-37-27/h2-7,9-14H,8,15-20,22H2,1H3,(H,36,42)
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3.90n/an/an/an/an/an/an/an/a



Università degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of [3H]-prazosin binding to cloned human Alpha-1D adrenergic receptor in CHO-cells (chinese hamster ovary cells)


J Med Chem 46: 3762-5 (2003)


Article DOI: 10.1021/jm030825u
BindingDB Entry DOI: 10.7270/Q2BZ65FJ
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50050959
PNG
(CHEMBL3309354)
Show SMILES Cc1no[n+]([O-])c1S(N)(=O)=O
Show InChI InChI=1S/C3H5N3O4S/c1-2-3(11(4,8)9)6(7)10-5-2/h1H3,(H2,4,8,9)
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4.20n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of human CA2 by CO2 hydration activity based stopped flow assay


Bioorg Med Chem 22: 3913-21 (2014)


Article DOI: 10.1016/j.bmc.2014.06.016
BindingDB Entry DOI: 10.7270/Q2Q241WD
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Homo sapiens (Human))
BDBM50131889
PNG
(3-Methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylic a...)
Show SMILES Cc1c(COc2ccccc2N2CCN(CCCNC(=O)c3cccc4c3oc(-c3ccccc3)c(C)c4=O)CC2)no[n+]1[O-]
Show InChI InChI=1S/C34H35N5O6/c1-23-31(40)26-12-8-13-27(33(26)44-32(23)25-10-4-3-5-11-25)34(41)35-16-9-17-37-18-20-38(21-19-37)29-14-6-7-15-30(29)43-22-28-24(2)39(42)45-36-28/h3-8,10-15H,9,16-22H2,1-2H3,(H,35,41)
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4.20n/an/an/an/an/an/an/an/a



Università degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of [3H]-prazosin binding to cloned human Alpha-1D adrenergic receptor in CHO-cells (chinese hamster ovary cells)


J Med Chem 46: 3762-5 (2003)


Article DOI: 10.1021/jm030825u
BindingDB Entry DOI: 10.7270/Q2BZ65FJ
More data for this
Ligand-Target Pair
Adrenergic alpha1B


(Homo sapiens (Human))
BDBM50131889
PNG
(3-Methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylic a...)
Show SMILES Cc1c(COc2ccccc2N2CCN(CCCNC(=O)c3cccc4c3oc(-c3ccccc3)c(C)c4=O)CC2)no[n+]1[O-]
Show InChI InChI=1S/C34H35N5O6/c1-23-31(40)26-12-8-13-27(33(26)44-32(23)25-10-4-3-5-11-25)34(41)35-16-9-17-37-18-20-38(21-19-37)29-14-6-7-15-30(29)43-22-28-24(2)39(42)45-36-28/h3-8,10-15H,9,16-22H2,1-2H3,(H,35,41)
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4.70n/an/an/an/an/an/an/an/a



Università degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of [3H]-prazosin binding to cloned human Alpha-1B adrenergic receptor in CHO-cells (chinese hamster ovary cells)


J Med Chem 46: 3762-5 (2003)


Article DOI: 10.1021/jm030825u
BindingDB Entry DOI: 10.7270/Q2BZ65FJ
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50050958
PNG
(CHEMBL3309353)
Show SMILES Cc1c(no[n+]1[O-])S(N)(=O)=O
Show InChI InChI=1S/C3H5N3O4S/c1-2-3(11(4,8)9)5-10-6(2)7/h1H3,(H2,4,8,9)
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4.70n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of human CA2 by CO2 hydration activity based stopped flow assay


Bioorg Med Chem 22: 3913-21 (2014)


Article DOI: 10.1016/j.bmc.2014.06.016
BindingDB Entry DOI: 10.7270/Q2Q241WD
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50051027
PNG
(CHEMBL3309358)
Show SMILES CCCCOc1nonc1S(N)(=O)=O
Show InChI InChI=1S/C6H11N3O4S/c1-2-3-4-12-5-6(9-13-8-5)14(7,10)11/h2-4H2,1H3,(H2,7,10,11)
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4.80n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of human CA9 by CO2 hydration activity based stopped flow assay


Bioorg Med Chem 22: 3913-21 (2014)


Article DOI: 10.1016/j.bmc.2014.06.016
BindingDB Entry DOI: 10.7270/Q2Q241WD
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50051029
PNG
(CHEMBL3309360)
Show SMILES NS(=O)(=O)c1nonc1OCc1ccccc1
Show InChI InChI=1S/C9H9N3O4S/c10-17(13,14)9-8(11-16-12-9)15-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,13,14)
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5.10n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of human CA2 by CO2 hydration activity based stopped flow assay


Bioorg Med Chem 22: 3913-21 (2014)


Article DOI: 10.1016/j.bmc.2014.06.016
BindingDB Entry DOI: 10.7270/Q2Q241WD
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50051028
PNG
(CHEMBL3309359)
Show SMILES CC(C)COc1nonc1S(N)(=O)=O
Show InChI InChI=1S/C6H11N3O4S/c1-4(2)3-12-5-6(9-13-8-5)14(7,10)11/h4H,3H2,1-2H3,(H2,7,10,11)
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5.30n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of human CA2 by CO2 hydration activity based stopped flow assay


Bioorg Med Chem 22: 3913-21 (2014)


Article DOI: 10.1016/j.bmc.2014.06.016
BindingDB Entry DOI: 10.7270/Q2Q241WD
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50051027
PNG
(CHEMBL3309358)
Show SMILES CCCCOc1nonc1S(N)(=O)=O
Show InChI InChI=1S/C6H11N3O4S/c1-2-3-4-12-5-6(9-13-8-5)14(7,10)11/h2-4H2,1H3,(H2,7,10,11)
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5.5n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of human CA2 by CO2 hydration activity based stopped flow assay


Bioorg Med Chem 22: 3913-21 (2014)


Article DOI: 10.1016/j.bmc.2014.06.016
BindingDB Entry DOI: 10.7270/Q2Q241WD
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50050903
PNG
(CHEMBL3309377)
Show SMILES NS(=O)(=O)c1ccc(OCc2nonc2C#N)cc1
Show InChI InChI=1S/C10H8N4O4S/c11-5-9-10(14-18-13-9)6-17-7-1-3-8(4-2-7)19(12,15)16/h1-4H,6H2,(H2,12,15,16)
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5.60n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of human CA12 by CO2 hydration activity based stopped flow assay


Bioorg Med Chem 22: 3913-21 (2014)


Article DOI: 10.1016/j.bmc.2014.06.016
BindingDB Entry DOI: 10.7270/Q2Q241WD
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM10880
PNG
(AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...)
Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
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5.70n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA12 by stopped-flow assay


Bioorg Med Chem Lett 23: 715-9 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.102
BindingDB Entry DOI: 10.7270/Q2RV0Q16
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50051029
PNG
(CHEMBL3309360)
Show SMILES NS(=O)(=O)c1nonc1OCc1ccccc1
Show InChI InChI=1S/C9H9N3O4S/c10-17(13,14)9-8(11-16-12-9)15-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,13,14)
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5.80n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of human CA9 by CO2 hydration activity based stopped flow assay


Bioorg Med Chem 22: 3913-21 (2014)


Article DOI: 10.1016/j.bmc.2014.06.016
BindingDB Entry DOI: 10.7270/Q2Q241WD
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50051025
PNG
(CHEMBL3309356)
Show SMILES COc1nonc1S(N)(=O)=O
Show InChI InChI=1S/C3H5N3O4S/c1-9-2-3(6-10-5-2)11(4,7)8/h1H3,(H2,4,7,8)
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5.80n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of human CA9 by CO2 hydration activity based stopped flow assay


Bioorg Med Chem 22: 3913-21 (2014)


Article DOI: 10.1016/j.bmc.2014.06.016
BindingDB Entry DOI: 10.7270/Q2Q241WD
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50050904
PNG
(CHEMBL3309378)
Show SMILES NS(=O)(=O)c1ccc(OCc2no[n+]([O-])c2C#N)cc1
Show InChI InChI=1S/C10H8N4O5S/c11-5-10-9(13-19-14(10)15)6-18-7-1-3-8(4-2-7)20(12,16)17/h1-4H,6H2,(H2,12,16,17)
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5.90n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of human CA12 by CO2 hydration activity based stopped flow assay


Bioorg Med Chem 22: 3913-21 (2014)


Article DOI: 10.1016/j.bmc.2014.06.016
BindingDB Entry DOI: 10.7270/Q2Q241WD
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50057465
PNG
(3-Methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylic a...)
Show SMILES COc1ccccc1N1CCN(CCCNC(=O)c2cccc3c2oc(c(C)c3=O)-c2ccccc2)CC1
Show InChI InChI=1S/C31H33N3O4/c1-22-28(35)24-12-8-13-25(30(24)38-29(22)23-10-4-3-5-11-23)31(36)32-16-9-17-33-18-20-34(21-19-33)26-14-6-7-15-27(26)37-2/h3-8,10-15H,9,16-21H2,1-2H3,(H,32,36)
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5.90n/an/an/an/an/an/an/an/a



Università degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of [3H]-8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor serotonergic receptor in human HeLa cells


J Med Chem 46: 3762-5 (2003)


Article DOI: 10.1021/jm030825u
BindingDB Entry DOI: 10.7270/Q2BZ65FJ
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50051026
PNG
(CHEMBL3309357)
Show SMILES CCOc1nonc1S(N)(=O)=O
Show InChI InChI=1S/C4H7N3O4S/c1-2-10-3-4(7-11-6-3)12(5,8)9/h2H2,1H3,(H2,5,8,9)
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5.90n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of human CA2 by CO2 hydration activity based stopped flow assay


Bioorg Med Chem 22: 3913-21 (2014)


Article DOI: 10.1016/j.bmc.2014.06.016
BindingDB Entry DOI: 10.7270/Q2Q241WD
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50050907
PNG
(CHEMBL3309352)
Show SMILES Cc1nonc1S(N)(=O)=O
Show InChI InChI=1S/C3H5N3O3S/c1-2-3(6-9-5-2)10(4,7)8/h1H3,(H2,4,7,8)
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5.90n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of human CA12 by CO2 hydration activity based stopped flow assay


Bioorg Med Chem 22: 3913-21 (2014)


Article DOI: 10.1016/j.bmc.2014.06.016
BindingDB Entry DOI: 10.7270/Q2Q241WD
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50050923
PNG
(CHEMBL3309372)
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1c(no[n+]1[O-])S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C14H11N3O6S2/c15-25(21,22)12-8-6-10(7-9-12)13-14(16-23-17(13)18)24(19,20)11-4-2-1-3-5-11/h1-9H,(H2,15,21,22)
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6n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of human CA12 by CO2 hydration activity based stopped flow assay


Bioorg Med Chem 22: 3913-21 (2014)


Article DOI: 10.1016/j.bmc.2014.06.016
BindingDB Entry DOI: 10.7270/Q2Q241WD
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50050914
PNG
(CHEMBL3309367)
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1nonc1Oc1ccccc1
Show InChI InChI=1S/C14H11N3O4S/c15-22(18,19)12-8-6-10(7-9-12)13-14(17-21-16-13)20-11-4-2-1-3-5-11/h1-9H,(H2,15,18,19)
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6.10n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of human CA12 by CO2 hydration activity based stopped flow assay


Bioorg Med Chem 22: 3913-21 (2014)


Article DOI: 10.1016/j.bmc.2014.06.016
BindingDB Entry DOI: 10.7270/Q2Q241WD
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50050922
PNG
(CHEMBL3309371)
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1nonc1S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C14H11N3O5S2/c15-24(20,21)12-8-6-10(7-9-12)13-14(17-22-16-13)23(18,19)11-4-2-1-3-5-11/h1-9H,(H2,15,20,21)
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6.20n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of human CA12 by CO2 hydration activity based stopped flow assay


Bioorg Med Chem 22: 3913-21 (2014)


Article DOI: 10.1016/j.bmc.2014.06.016
BindingDB Entry DOI: 10.7270/Q2Q241WD
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50051030
PNG
(CHEMBL3309361)
Show SMILES NS(=O)(=O)c1nonc1Oc1ccccc1
Show InChI InChI=1S/C8H7N3O4S/c9-16(12,13)8-7(10-15-11-8)14-6-4-2-1-3-5-6/h1-5H,(H2,9,12,13)
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6.30n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of human CA12 by CO2 hydration activity based stopped flow assay


Bioorg Med Chem 22: 3913-21 (2014)


Article DOI: 10.1016/j.bmc.2014.06.016
BindingDB Entry DOI: 10.7270/Q2Q241WD
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50051030
PNG
(CHEMBL3309361)
Show SMILES NS(=O)(=O)c1nonc1Oc1ccccc1
Show InChI InChI=1S/C8H7N3O4S/c9-16(12,13)8-7(10-15-11-8)14-6-4-2-1-3-5-6/h1-5H,(H2,9,12,13)
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6.30n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of human CA9 by CO2 hydration activity based stopped flow assay


Bioorg Med Chem 22: 3913-21 (2014)


Article DOI: 10.1016/j.bmc.2014.06.016
BindingDB Entry DOI: 10.7270/Q2Q241WD
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50050918
PNG
(CHEMBL3309368)
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1c(Oc2ccccc2)no[n+]1[O-]
Show InChI InChI=1S/C14H11N3O5S/c15-23(19,20)12-8-6-10(7-9-12)13-14(16-22-17(13)18)21-11-4-2-1-3-5-11/h1-9H,(H2,15,19,20)
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6.30n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of human CA12 by CO2 hydration activity based stopped flow assay


Bioorg Med Chem 22: 3913-21 (2014)


Article DOI: 10.1016/j.bmc.2014.06.016
BindingDB Entry DOI: 10.7270/Q2Q241WD
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50050963
PNG
(CHEMBL3309355)
Show SMILES NS(=O)(=O)c1nonc1-c1ccccc1
Show InChI InChI=1S/C8H7N3O3S/c9-15(12,13)8-7(10-14-11-8)6-4-2-1-3-5-6/h1-5H,(H2,9,12,13)
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6.30n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of human CA9 by CO2 hydration activity based stopped flow assay


Bioorg Med Chem 22: 3913-21 (2014)


Article DOI: 10.1016/j.bmc.2014.06.016
BindingDB Entry DOI: 10.7270/Q2Q241WD
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50050906
PNG
(CHEMBL3309854)
Show SMILES NS(=O)(=O)c1ccc(Oc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)cc1
Show InChI InChI=1S/C14H11N3O7S2/c15-26(21,22)12-8-6-10(7-9-12)23-13-14(17(18)24-16-13)25(19,20)11-4-2-1-3-5-11/h1-9H,(H2,15,21,22)
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6.40n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of human CA9 by CO2 hydration activity based stopped flow assay


Bioorg Med Chem 22: 3913-21 (2014)


Article DOI: 10.1016/j.bmc.2014.06.016
BindingDB Entry DOI: 10.7270/Q2Q241WD
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50051025
PNG
(CHEMBL3309356)
Show SMILES COc1nonc1S(N)(=O)=O
Show InChI InChI=1S/C3H5N3O4S/c1-9-2-3(6-10-5-2)11(4,7)8/h1H3,(H2,4,7,8)
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6.40n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of human CA2 by CO2 hydration activity based stopped flow assay


Bioorg Med Chem 22: 3913-21 (2014)


Article DOI: 10.1016/j.bmc.2014.06.016
BindingDB Entry DOI: 10.7270/Q2Q241WD
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50050908
PNG
(CHEMBL3309362)
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1nonc1-c1ccccc1
Show InChI InChI=1S/C14H11N3O3S/c15-21(18,19)12-8-6-11(7-9-12)14-13(16-20-17-14)10-4-2-1-3-5-10/h1-9H,(H2,15,18,19)
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6.5n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of human CA12 by CO2 hydration activity based stopped flow assay


Bioorg Med Chem 22: 3913-21 (2014)


Article DOI: 10.1016/j.bmc.2014.06.016
BindingDB Entry DOI: 10.7270/Q2Q241WD
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50050959
PNG
(CHEMBL3309354)
Show SMILES Cc1no[n+]([O-])c1S(N)(=O)=O
Show InChI InChI=1S/C3H5N3O4S/c1-2-3(11(4,8)9)6(7)10-5-2/h1H3,(H2,4,8,9)
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6.5n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of human CA9 by CO2 hydration activity based stopped flow assay


Bioorg Med Chem 22: 3913-21 (2014)


Article DOI: 10.1016/j.bmc.2014.06.016
BindingDB Entry DOI: 10.7270/Q2Q241WD
More data for this
Ligand-Target Pair
Adrenergic alpha1B


(Homo sapiens (Human))
BDBM50131890
PNG
(3-Methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylic a...)
Show SMILES Cc1c(oc2c(cccc2c1=O)C(=O)NCCCN1CCN(CC1)c1ccccc1OCc1no[n+]([O-])c1C#N)-c1ccccc1
Show InChI InChI=1S/C34H32N6O6/c1-23-31(41)25-11-7-12-26(33(25)45-32(23)24-9-3-2-4-10-24)34(42)36-15-8-16-38-17-19-39(20-18-38)28-13-5-6-14-30(28)44-22-27-29(21-35)40(43)46-37-27/h2-7,9-14H,8,15-20,22H2,1H3,(H,36,42)
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6.5n/an/an/an/an/an/an/an/a



Università degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of [3H]-prazosin binding to cloned human Alpha-1B adrenergic receptor in CHO-cells (chinese hamster ovary cells)


J Med Chem 46: 3762-5 (2003)


Article DOI: 10.1021/jm030825u
BindingDB Entry DOI: 10.7270/Q2BZ65FJ
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50051026
PNG
(CHEMBL3309357)
Show SMILES CCOc1nonc1S(N)(=O)=O
Show InChI InChI=1S/C4H7N3O4S/c1-2-10-3-4(7-11-6-3)12(5,8)9/h2H2,1H3,(H2,5,8,9)
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6.60n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of human CA9 by CO2 hydration activity based stopped flow assay


Bioorg Med Chem 22: 3913-21 (2014)


Article DOI: 10.1016/j.bmc.2014.06.016
BindingDB Entry DOI: 10.7270/Q2Q241WD
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50051026
PNG
(CHEMBL3309357)
Show SMILES CCOc1nonc1S(N)(=O)=O
Show InChI InChI=1S/C4H7N3O4S/c1-2-10-3-4(7-11-6-3)12(5,8)9/h2H2,1H3,(H2,5,8,9)
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6.60n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of human CA12 by CO2 hydration activity based stopped flow assay


Bioorg Med Chem 22: 3913-21 (2014)


Article DOI: 10.1016/j.bmc.2014.06.016
BindingDB Entry DOI: 10.7270/Q2Q241WD
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50324356
PNG
(3-phenyl-4-sulfamoyl-1,2,5-oxadiazole 2-oxide | CH...)
Show SMILES NS(=O)(=O)c1no[n+]([O-])c1-c1ccccc1
Show InChI InChI=1S/C8H7N3O4S/c9-16(13,14)8-7(11(12)15-10-8)6-4-2-1-3-5-6/h1-5H,(H2,9,13,14)
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7.10n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of human CA9 by CO2 hydration activity based stopped flow assay


Bioorg Med Chem 22: 3913-21 (2014)


Article DOI: 10.1016/j.bmc.2014.06.016
BindingDB Entry DOI: 10.7270/Q2Q241WD
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50050910
PNG
(CHEMBL3309364)
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1c(no[n+]1[O-])-c1ccccc1
Show InChI InChI=1S/C14H11N3O4S/c15-22(19,20)12-8-6-11(7-9-12)14-13(16-21-17(14)18)10-4-2-1-3-5-10/h1-9H,(H2,15,19,20)
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7.10n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of human CA12 by CO2 hydration activity based stopped flow assay


Bioorg Med Chem 22: 3913-21 (2014)


Article DOI: 10.1016/j.bmc.2014.06.016
BindingDB Entry DOI: 10.7270/Q2Q241WD
More data for this
Ligand-Target Pair
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