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Compile Data Set for Download or QSAR

Found 1184 hits with Last Name = 'masereel' and Initial = 'b'   
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
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM82247
PNG
(8-Chloro-3-methyl-5-phenyl-2,3,4,5-tetrahydro-1H-b...)
Show SMILES CN1CCc2cc(Cl)c(O)cc2[C@H](C1)c1ccccc1 |r|
Show InChI InChI=1S/C17H18ClNO/c1-19-8-7-13-9-16(18)17(20)10-14(13)15(11-19)12-5-3-2-4-6-12/h2-6,9-10,15,20H,7-8,11H2,1H3/t15-/m1/s1
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0.110n/an/an/an/an/an/an/an/a



University of Namur

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH23390 from human dopamine D1 receptor


J Med Chem 54: 5320-34 (2011)


Article DOI: 10.1021/jm2006782
BindingDB Entry DOI: 10.7270/Q2RF5W11
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 7 (5-HT7)


(Homo sapiens (Human))
BDBM10755
PNG
(14C-5-hydroxy tryptamine creatinine disulfate | 2-...)
Show SMILES NCCc1c[nH]c2ccc(O)cc12
Show InChI InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
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0.130n/an/an/an/an/an/an/an/a



University of Namur

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5HT7 receptor


J Med Chem 54: 5320-34 (2011)


Article DOI: 10.1021/jm2006782
BindingDB Entry DOI: 10.7270/Q2RF5W11
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50153971
PNG
(4-(4,6-Dichloro-[1,3,5]triazin-2-ylamino)-benzenes...)
Show SMILES NS(=O)(=O)c1ccc(Nc2nc(Cl)nc(Cl)n2)cc1
Show InChI InChI=1S/C9H7Cl2N5O2S/c10-7-14-8(11)16-9(15-7)13-5-1-3-6(4-2-5)19(12,17)18/h1-4H,(H2,12,17,18)(H,13,14,15,16)
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0.150n/an/an/an/an/an/an/an/a



University of Namur

Curated by ChEMBL


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


Bioorg Med Chem 17: 553-7 (2009)


Article DOI: 10.1016/j.bmc.2008.11.071
BindingDB Entry DOI: 10.7270/Q28K790B
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM21393
PNG
(7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-o...)
Show SMILES CCCN(CCC)C1CCc2cccc(O)c2C1
Show InChI InChI=1S/C16H25NO/c1-3-10-17(11-4-2)14-9-8-13-6-5-7-16(18)15(13)12-14/h5-7,14,18H,3-4,8-12H2,1-2H3
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0.170n/an/an/an/an/an/an/an/a



University of Namur

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor


J Med Chem 54: 5320-34 (2011)


Article DOI: 10.1021/jm2006782
BindingDB Entry DOI: 10.7270/Q2RF5W11
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM21395
PNG
(3-(2-(4-(4-Fluorobenzoyl)piperidinol)ethyl)-2,4(1H...)
Show SMILES Fc1ccc(cc1)C(=O)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1
Show InChI InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)
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0.280n/an/an/an/an/an/an/an/a



University of Namur

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from human 5HT2A receptor


J Med Chem 54: 5320-34 (2011)


Article DOI: 10.1021/jm2006782
BindingDB Entry DOI: 10.7270/Q2RF5W11
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM11028
PNG
(1-Acetamido-5-sulfonamidoindane | CHEMBL359768 | I...)
Show SMILES CC(=O)NC1CCc2cc(ccc12)S(N)(=O)=O
Show InChI InChI=1S/C11H14N2O3S/c1-7(14)13-11-5-2-8-6-9(17(12,15)16)3-4-10(8)11/h3-4,6,11H,2,5H2,1H3,(H,13,14)(H2,12,15,16)
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0.320n/an/an/an/an/an/an/an/a



University of Namur

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 12 by CO2 hydration assay


Eur J Med Chem 43: 2853-60 (2008)


Article DOI: 10.1016/j.ejmech.2008.02.018
BindingDB Entry DOI: 10.7270/Q2Z03922
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50153964
PNG
(4-((4,6-diethoxy-1,3,5-triazin-2-ylamino)methyl)be...)
Show SMILES CCOc1nc(NCc2ccc(cc2)S(N)(=O)=O)nc(OCC)n1
Show InChI InChI=1S/C14H19N5O4S/c1-3-22-13-17-12(18-14(19-13)23-4-2)16-9-10-5-7-11(8-6-10)24(15,20)21/h5-8H,3-4,9H2,1-2H3,(H2,15,20,21)(H,16,17,18,19)
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0.340n/an/an/an/an/an/an/an/a



University of Namur

Curated by ChEMBL


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


Bioorg Med Chem 17: 553-7 (2009)


Article DOI: 10.1016/j.bmc.2008.11.071
BindingDB Entry DOI: 10.7270/Q28K790B
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50155554
PNG
(5-Chloro-2-methoxy-N-(5-sulfamoyl-indan-2-yl)-benz...)
Show SMILES COc1ccc(Cl)cc1C(=O)NC1Cc2ccc(cc2C1)S(N)(=O)=O
Show InChI InChI=1S/C17H17ClN2O4S/c1-24-16-5-3-12(18)9-15(16)17(21)20-13-6-10-2-4-14(25(19,22)23)8-11(10)7-13/h2-5,8-9,13H,6-7H2,1H3,(H,20,21)(H2,19,22,23)
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0.360n/an/an/an/an/an/an/an/a



University of Namur

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 12 by CO2 hydration assay


Eur J Med Chem 43: 2853-60 (2008)


Article DOI: 10.1016/j.ejmech.2008.02.018
BindingDB Entry DOI: 10.7270/Q2Z03922
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM9019
PNG
(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
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0.370n/an/an/an/an/an/an/an/a



University of Namur

Curated by ChEMBL


Assay Description
Displacement of [125I]2-iodomelatonin from human MT1 receptor


J Med Chem 54: 5320-34 (2011)


Article DOI: 10.1021/jm2006782
BindingDB Entry DOI: 10.7270/Q2RF5W11
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50155556
PNG
(2,3-dihydro-1H-indene-5-sulfonamide | CHEMBL364869...)
Show SMILES NS(=O)(=O)c1ccc2CCCc2c1
Show InChI InChI=1S/C9H11NO2S/c10-13(11,12)9-5-4-7-2-1-3-8(7)6-9/h4-6H,1-3H2,(H2,10,11,12)
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0.390n/an/an/an/an/an/an/an/a



University of Namur

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 12 by CO2 hydration assay


Eur J Med Chem 43: 2853-60 (2008)


Article DOI: 10.1016/j.ejmech.2008.02.018
BindingDB Entry DOI: 10.7270/Q2Z03922
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50155552
PNG
(4-Chloro-N-(5-sulfamoyl-indan-2-yl)-benzamide | 4-...)
Show SMILES NS(=O)(=O)c1ccc2CC(Cc2c1)NC(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C16H15ClN2O3S/c17-13-4-1-10(2-5-13)16(20)19-14-7-11-3-6-15(23(18,21)22)9-12(11)8-14/h1-6,9,14H,7-8H2,(H,19,20)(H2,18,21,22)
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0.440n/an/an/an/an/an/an/an/a



University of Namur

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 12 by CO2 hydration assay


Eur J Med Chem 43: 2853-60 (2008)


Article DOI: 10.1016/j.ejmech.2008.02.018
BindingDB Entry DOI: 10.7270/Q2Z03922
More data for this
Ligand-Target Pair
Carbonic Anhydrase XIV


(Homo sapiens (Human))
BDBM50155550
PNG
(2,3,5,6-Tetrafluoro-N-(5-sulfamoyl-indan-2-yl)-ben...)
Show SMILES NS(=O)(=O)c1ccc2CC(Cc2c1)NC(=O)c1c(F)c(F)cc(F)c1F
Show InChI InChI=1S/C16H12F4N2O3S/c17-11-6-12(18)15(20)13(14(11)19)16(23)22-9-3-7-1-2-10(26(21,24)25)5-8(7)4-9/h1-2,5-6,9H,3-4H2,(H,22,23)(H2,21,24,25)
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0.470n/an/an/an/an/an/an/an/a



University of Namur

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 14 by CO2 hydration assay


Eur J Med Chem 43: 2853-60 (2008)


Article DOI: 10.1016/j.ejmech.2008.02.018
BindingDB Entry DOI: 10.7270/Q2Z03922
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50366495
PNG
(CHEMBL1255588)
Show SMILES CC(C)(C)[C@@]1(O)CCN2C[C@@H]3c4ccccc4CCc4cccc([C@H]2C1)c34 |r|
Show InChI InChI=1S/C25H31NO/c1-24(2,3)25(27)13-14-26-16-21-19-9-5-4-7-17(19)11-12-18-8-6-10-20(23(18)21)22(26)15-25/h4-10,21-22,27H,11-16H2,1-3H3/t21-,22-,25-/m1/s1
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0.5n/an/an/an/an/an/an/an/a



University of Namur

Curated by ChEMBL


Assay Description
Displacement of [3H]methyl-spiperone from human dopamine D2s receptor


J Med Chem 54: 5320-34 (2011)


Article DOI: 10.1021/jm2006782
BindingDB Entry DOI: 10.7270/Q2RF5W11
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50063800
PNG
(3-(2-Piperidin-1-yl-ethyl)-6-propyl-3H-benzothiazo...)
Show SMILES CCCc1ccc2n(CCN3CCCCC3)c(=O)sc2c1
Show InChI InChI=1S/C17H24N2OS/c1-2-6-14-7-8-15-16(13-14)21-17(20)19(15)12-11-18-9-4-3-5-10-18/h7-8,13H,2-6,9-12H2,1H3
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0.600n/an/an/an/an/an/an/an/a



University of Louvain

Curated by ChEMBL


Assay Description
The compound was tested for the affinity on sigma 1 receptor using [3H]- pentazocine as radioligand


J Med Chem 41: 1138-45 (1998)


Article DOI: 10.1021/jm970682+
BindingDB Entry DOI: 10.7270/Q29S1Q5N
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM11039
PNG
(2-nonylamido-5-sulfonamidoindane | CHEMBL208532 | ...)
Show SMILES CCCCCCCCCC(=O)NC1Cc2ccc(cc2C1)S(N)(=O)=O
Show InChI InChI=1S/C19H30N2O3S/c1-2-3-4-5-6-7-8-9-19(22)21-17-12-15-10-11-18(25(20,23)24)14-16(15)13-17/h10-11,14,17H,2-9,12-13H2,1H3,(H,21,22)(H2,20,23,24)
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0.690n/an/an/an/an/an/an/an/a



University of Namur

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 12 by CO2 hydration assay


Eur J Med Chem 43: 2853-60 (2008)


Article DOI: 10.1016/j.ejmech.2008.02.018
BindingDB Entry DOI: 10.7270/Q2Z03922
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50010859
PNG
(CHEMBL11 | IMIPRAMINE HYDROCHLORIDE | IMIPRAMINE P...)
Show SMILES CN(C)CCCN1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3
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0.770n/an/an/an/an/an/an/an/a



University of Namur

Curated by ChEMBL


Assay Description
Displacement of [3H]imipramine from human 5HT transporter


J Med Chem 54: 5320-34 (2011)


Article DOI: 10.1021/jm2006782
BindingDB Entry DOI: 10.7270/Q2RF5W11
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM11033
PNG
(2-cyclohexylamido-5-sulfonamidoindane | CHEMBL2049...)
Show SMILES NS(=O)(=O)c1ccc2CC(Cc2c1)NC(=O)C1CCCCC1
Show InChI InChI=1S/C16H22N2O3S/c17-22(20,21)15-7-6-12-8-14(9-13(12)10-15)18-16(19)11-4-2-1-3-5-11/h6-7,10-11,14H,1-5,8-9H2,(H,18,19)(H2,17,20,21)
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0.780n/an/an/an/an/an/an/an/a



University of Namur

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 7 by CO2 hydration assay


Eur J Med Chem 43: 2853-60 (2008)


Article DOI: 10.1016/j.ejmech.2008.02.018
BindingDB Entry DOI: 10.7270/Q2Z03922
More data for this
Ligand-Target Pair
Prostanoid TP receptor


(Homo sapiens (Human))
BDBM50188619
PNG
(1-(2-(p-toluidino)-5-nitrophenylsulfonyl)-3-tert-b...)
Show SMILES Cc1ccc(Nc2ccc(cc2S(=O)(=O)NC(=O)NC(C)(C)C)[N+]([O-])=O)cc1
Show InChI InChI=1S/C18H22N4O5S/c1-12-5-7-13(8-6-12)19-15-10-9-14(22(24)25)11-16(15)28(26,27)21-17(23)20-18(2,3)4/h5-11,19H,1-4H3,(H2,20,21,23)
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0.800n/an/an/an/an/an/an/an/a



University of Li&eagrove;ge

Curated by PDSP Ki Database




J Pharmacol Exp Ther 313: 293-301 (2005)


Article DOI: 10.1124/jpet.104.079301
BindingDB Entry DOI: 10.7270/Q2NV9GVJ
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50144819
PNG
(2,3,5,6-Tetrafluoro-N-(3-sulfamoyl-phenyl)-benzami...)
Show SMILES NS(=O)(=O)c1cccc(NC(=O)c2c(F)c(F)cc(F)c2F)c1
Show InChI InChI=1S/C13H8F4N2O3S/c14-8-5-9(15)12(17)10(11(8)16)13(20)19-6-2-1-3-7(4-6)23(18,21)22/h1-5H,(H,19,20)(H2,18,21,22)
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0.800n/an/an/an/an/an/an/an/a



University of Namur

Curated by ChEMBL


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


Bioorg Med Chem 17: 553-7 (2009)


Article DOI: 10.1016/j.bmc.2008.11.071
BindingDB Entry DOI: 10.7270/Q28K790B
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM10887
PNG
(Sulfamate 7 | Topiramate (TPM) | [(1R,2S,6S,9R)-4,...)
Show SMILES CC1(C)O[C@@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1 |r|
Show InChI InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12+/m1/s1
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0.870n/an/an/an/an/an/an/an/a



University of Namur

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 7 by CO2 hydration assay


Eur J Med Chem 43: 2853-60 (2008)


Article DOI: 10.1016/j.ejmech.2008.02.018
BindingDB Entry DOI: 10.7270/Q2Z03922
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM10887
PNG
(Sulfamate 7 | Topiramate (TPM) | [(1R,2S,6S,9R)-4,...)
Show SMILES CC1(C)O[C@@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1 |r|
Show InChI InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12+/m1/s1
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0.900n/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 CA7 after 15 mins by CO2 hydration stopped flow assay


Bioorg Med Chem Lett 17: 2685-91 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.008
BindingDB Entry DOI: 10.7270/Q2VM4D3D
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM11031
PNG
(2-propyl-N-(5-sulfamoyl-2,3-dihydro-1H-inden-2-yl)...)
Show SMILES CCCC(CCC)C(=O)NC1Cc2ccc(cc2C1)S(N)(=O)=O
Show InChI InChI=1S/C17H26N2O3S/c1-3-5-12(6-4-2)17(20)19-15-9-13-7-8-16(23(18,21)22)11-14(13)10-15/h7-8,11-12,15H,3-6,9-10H2,1-2H3,(H,19,20)(H2,18,21,22)
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0.900n/an/an/an/an/an/an/an/a



University of Namur



Assay Description
An Applied Photophysics stopped-flow instrument has been used for assaying the CA-catalyzed CO2 hydration activity. Phenol red has been used as indic...


J Med Chem 49: 2743-9 (2006)


Article DOI: 10.1021/jm0600287
BindingDB Entry DOI: 10.7270/Q25B00PK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM11029
PNG
(2-acetamido-5-sulfonamidoindane | CHEMBL184674 | I...)
Show SMILES CC(=O)NC1Cc2ccc(cc2C1)S(N)(=O)=O
Show InChI InChI=1S/C11H14N2O3S/c1-7(14)13-10-4-8-2-3-11(17(12,15)16)6-9(8)5-10/h2-3,6,10H,4-5H2,1H3,(H,13,14)(H2,12,15,16)
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1n/an/an/an/an/an/an/an/a



University of Namur



Assay Description
An Applied Photophysics stopped-flow instrument has been used for assaying the CA-catalyzed CO2 hydration activity. Phenol red has been used as indic...


J Med Chem 49: 2743-9 (2006)


Article DOI: 10.1021/jm0600287
BindingDB Entry DOI: 10.7270/Q25B00PK
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thromboxane A2 Synthase (P450 TxA2)


(Homo sapiens (Human))
BDBM50188619
PNG
(1-(2-(p-toluidino)-5-nitrophenylsulfonyl)-3-tert-b...)
Show SMILES Cc1ccc(Nc2ccc(cc2S(=O)(=O)NC(=O)NC(C)(C)C)[N+]([O-])=O)cc1
Show InChI InChI=1S/C18H22N4O5S/c1-12-5-7-13(8-6-12)19-15-10-9-14(22(24)25)11-16(15)28(26,27)21-17(23)20-18(2,3)4/h5-11,19H,1-4H3,(H2,20,21,23)
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1.10n/an/an/an/an/an/an/an/a



University of Li&eagrove;ge

Curated by PDSP Ki Database




J Pharmacol Exp Ther 313: 293-301 (2005)


Article DOI: 10.1124/jpet.104.079301
BindingDB Entry DOI: 10.7270/Q2NV9GVJ
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM11030
PNG
(1-valproylamido-5-sulfonamidoindane | 2-propyl-N-(...)
Show SMILES CCCC(CCC)C(=O)NC1CCc2cc(ccc12)S(N)(=O)=O
Show InChI InChI=1S/C17H26N2O3S/c1-3-5-12(6-4-2)17(20)19-16-10-7-13-11-14(23(18,21)22)8-9-15(13)16/h8-9,11-12,16H,3-7,10H2,1-2H3,(H,19,20)(H2,18,21,22)
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1.20n/an/an/an/an/an/an/an/a



University of Namur



Assay Description
An Applied Photophysics stopped-flow instrument has been used for assaying the CA-catalyzed CO2 hydration activity. Phenol red has been used as indic...


J Med Chem 49: 2743-9 (2006)


Article DOI: 10.1021/jm0600287
BindingDB Entry DOI: 10.7270/Q25B00PK
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50108575
PNG
(3-(4-Iodo-benzenesulfonylamino)-N-(5-sulfamoyl-[1,...)
Show SMILES NS(=O)(=O)c1nnc(NC(=O)CCNS(=O)(=O)c2ccc(I)cc2)s1
Show InChI InChI=1S/C11H12IN5O5S3/c12-7-1-3-8(4-2-7)25(21,22)14-6-5-9(18)15-10-16-17-11(23-10)24(13,19)20/h1-4,14H,5-6H2,(H2,13,19,20)(H,15,16,18)
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1.20n/an/an/an/an/an/an/an/a



University of Namur

Curated by ChEMBL


Assay Description
Inhibitory effect on human Carbonic anhydrase II


J Med Chem 45: 312-20 (2002)


BindingDB Entry DOI: 10.7270/Q2ZP46TZ
More data for this
Ligand-Target Pair
Prostanoid TP receptor


(Homo sapiens (Human))
BDBM50188619
PNG
(1-(2-(p-toluidino)-5-nitrophenylsulfonyl)-3-tert-b...)
Show SMILES Cc1ccc(Nc2ccc(cc2S(=O)(=O)NC(=O)NC(C)(C)C)[N+]([O-])=O)cc1
Show InChI InChI=1S/C18H22N4O5S/c1-12-5-7-13(8-6-12)19-15-10-9-14(22(24)25)11-16(15)28(26,27)21-17(23)20-18(2,3)4/h5-11,19H,1-4H3,(H2,20,21,23)
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1.30n/an/an/an/an/an/an/an/a



University of Li&eagrove;ge

Curated by PDSP Ki Database




J Pharmacol Exp Ther 313: 293-301 (2005)


Article DOI: 10.1124/jpet.104.079301
BindingDB Entry DOI: 10.7270/Q2NV9GVJ
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50155553
PNG
(2-Amino-indan-5-sulfonic acid amide; hydrochloride...)
Show SMILES NC1Cc2ccc(cc2C1)S(N)(=O)=O
Show InChI InChI=1S/C9H12N2O2S/c10-8-3-6-1-2-9(14(11,12)13)5-7(6)4-8/h1-2,5,8H,3-4,10H2,(H2,11,12,13)
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1.40n/an/an/an/an/an/an/an/a



University of Namur

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 12 by CO2 hydration assay


Eur J Med Chem 43: 2853-60 (2008)


Article DOI: 10.1016/j.ejmech.2008.02.018
BindingDB Entry DOI: 10.7270/Q2Z03922
More data for this
Ligand-Target Pair
Prostanoid TP receptor


(Homo sapiens (Human))
BDBM50167939
PNG
(3,4-DNH | 5-Hydroxy Tryptamine | BM 613 | Benzen |...)
Show SMILES c1ccccc1
Show InChI InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H
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1.40n/an/an/an/an/an/an/an/a



University of Li&eagrove;ge

Curated by PDSP Ki Database




J Pharmacol Exp Ther 313: 293-301 (2005)


Article DOI: 10.1124/jpet.104.079301
BindingDB Entry DOI: 10.7270/Q2NV9GVJ
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50155552
PNG
(4-Chloro-N-(5-sulfamoyl-indan-2-yl)-benzamide | 4-...)
Show SMILES NS(=O)(=O)c1ccc2CC(Cc2c1)NC(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C16H15ClN2O3S/c17-13-4-1-10(2-5-13)16(20)19-14-7-11-3-6-15(23(18,21)22)9-12(11)8-14/h1-6,9,14H,7-8H2,(H,19,20)(H2,18,21,22)
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1.5n/an/an/an/an/an/an/an/a



University of Namur

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 7 by CO2 hydration assay


Eur J Med Chem 43: 2853-60 (2008)


Article DOI: 10.1016/j.ejmech.2008.02.018
BindingDB Entry DOI: 10.7270/Q2Z03922
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50108585
PNG
(3-[4-(5-Sulfamoyl-[1,3,4]thiadiazol-2-ylsulfamoyl)...)
Show SMILES NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3C4CC(C=C4)C3C(O)=O)cc2)s1 |c:23,TLB:26:25:23.24:21,THB:17:19:23.24:21|
Show InChI InChI=1S/C17H17N5O7S3/c18-31(26,27)17-21-20-16(30-17)22-32(28,29)11-5-3-10(4-6-11)19-14(23)12-8-1-2-9(7-8)13(12)15(24)25/h1-6,8-9,12-13H,7H2,(H,19,23)(H,20,22)(H,24,25)(H2,18,26,27)/t8?,9?,12-,13?/m1/s1
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1.5n/an/an/an/an/an/an/an/a



University of Namur

Curated by ChEMBL


Assay Description
Inhibitory effect on human Carbonic anhydrase II


J Med Chem 45: 312-20 (2002)


BindingDB Entry DOI: 10.7270/Q2ZP46TZ
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50266093
PNG
(CHEMBL456889 | N-(5-sulfamoyl-2,3-dihydro-1H-inden...)
Show SMILES CCCCCCCCCC(=O)NC1CCc2cc(ccc12)S(N)(=O)=O
Show InChI InChI=1S/C19H30N2O3S/c1-2-3-4-5-6-7-8-9-19(22)21-18-13-10-15-14-16(25(20,23)24)11-12-17(15)18/h11-12,14,18H,2-10,13H2,1H3,(H,21,22)(H2,20,23,24)
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1.5n/an/an/an/an/an/an/an/a



University of Namur

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 7 by CO2 hydration assay


Eur J Med Chem 43: 2853-60 (2008)


Article DOI: 10.1016/j.ejmech.2008.02.018
BindingDB Entry DOI: 10.7270/Q2Z03922
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50155553
PNG
(2-Amino-indan-5-sulfonic acid amide; hydrochloride...)
Show SMILES NC1Cc2ccc(cc2C1)S(N)(=O)=O
Show InChI InChI=1S/C9H12N2O2S/c10-8-3-6-1-2-9(14(11,12)13)5-7(6)4-8/h1-2,5,8H,3-4,10H2,(H2,11,12,13)
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1.60n/an/an/an/an/an/an/an/a



University of Namur

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 7 by CO2 hydration assay


Eur J Med Chem 43: 2853-60 (2008)


Article DOI: 10.1016/j.ejmech.2008.02.018
BindingDB Entry DOI: 10.7270/Q2Z03922
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50155549
PNG
(2-Butyl-hexanoic acid (5-sulfamoyl-indan-2-yl)-ami...)
Show SMILES CCCCC(CCCC)C(=O)NC1Cc2ccc(cc2C1)S(N)(=O)=O
Show InChI InChI=1S/C19H30N2O3S/c1-3-5-7-14(8-6-4-2)19(22)21-17-11-15-9-10-18(25(20,23)24)13-16(15)12-17/h9-10,13-14,17H,3-8,11-12H2,1-2H3,(H,21,22)(H2,20,23,24)
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1.60n/an/an/an/an/an/an/an/a



Universit£ Joseph Fourier de Grenoble

Curated by ChEMBL


Assay Description
Binding affinity towards human cloned carbonic anhydrase I


Bioorg Med Chem Lett 14: 5781-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.061
BindingDB Entry DOI: 10.7270/Q2WD41CP
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM11028
PNG
(1-Acetamido-5-sulfonamidoindane | CHEMBL359768 | I...)
Show SMILES CC(=O)NC1CCc2cc(ccc12)S(N)(=O)=O
Show InChI InChI=1S/C11H14N2O3S/c1-7(14)13-11-5-2-8-6-9(17(12,15)16)3-4-10(8)11/h3-4,6,11H,2,5H2,1H3,(H,13,14)(H2,12,15,16)
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1.70n/an/an/an/an/an/an/an/a



University of Namur

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 7 by CO2 hydration assay


Eur J Med Chem 43: 2853-60 (2008)


Article DOI: 10.1016/j.ejmech.2008.02.018
BindingDB Entry DOI: 10.7270/Q2Z03922
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM11030
PNG
(1-valproylamido-5-sulfonamidoindane | 2-propyl-N-(...)
Show SMILES CCCC(CCC)C(=O)NC1CCc2cc(ccc12)S(N)(=O)=O
Show InChI InChI=1S/C17H26N2O3S/c1-3-5-12(6-4-2)17(20)19-16-10-7-13-11-14(23(18,21)22)8-9-15(13)16/h8-9,11-12,16H,3-7,10H2,1-2H3,(H,19,20)(H2,18,21,22)
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1.70n/an/an/an/an/an/an/an/a



University of Namur

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 7 by CO2 hydration assay


Eur J Med Chem 43: 2853-60 (2008)


Article DOI: 10.1016/j.ejmech.2008.02.018
BindingDB Entry DOI: 10.7270/Q2Z03922
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM11039
PNG
(2-nonylamido-5-sulfonamidoindane | CHEMBL208532 | ...)
Show SMILES CCCCCCCCCC(=O)NC1Cc2ccc(cc2C1)S(N)(=O)=O
Show InChI InChI=1S/C19H30N2O3S/c1-2-3-4-5-6-7-8-9-19(22)21-17-12-15-10-11-18(25(20,23)24)14-16(15)13-17/h10-11,14,17H,2-9,12-13H2,1H3,(H,21,22)(H2,20,23,24)
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1.90n/an/an/an/an/an/an/an/a



University of Namur

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 7 by CO2 hydration assay


Eur J Med Chem 43: 2853-60 (2008)


Article DOI: 10.1016/j.ejmech.2008.02.018
BindingDB Entry DOI: 10.7270/Q2Z03922
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM11034
PNG
(1-pentafluorophenylamido-5-sulfonamidoindane | 2,3...)
Show SMILES NS(=O)(=O)c1ccc2C(CCc2c1)NC(=O)c1c(F)c(F)c(F)c(F)c1F
Show InChI InChI=1S/C16H11F5N2O3S/c17-11-10(12(18)14(20)15(21)13(11)19)16(24)23-9-4-1-6-5-7(27(22,25)26)2-3-8(6)9/h2-3,5,9H,1,4H2,(H,23,24)(H2,22,25,26)
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1.90n/an/an/an/an/an/an/an/a



University of Namur

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 7 by CO2 hydration assay


Eur J Med Chem 43: 2853-60 (2008)


Article DOI: 10.1016/j.ejmech.2008.02.018
BindingDB Entry DOI: 10.7270/Q2Z03922
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))
BDBM28582
PNG
(1-(4-iodo-2,5-dimethoxyphenyl)propan-2-amine | CHE...)
Show SMILES COc1cc(CC(C)N)c(OC)cc1I
Show InChI InChI=1S/C11H16INO2/c1-7(13)4-8-5-11(15-3)9(12)6-10(8)14-2/h5-7H,4,13H2,1-3H3
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2n/an/an/an/an/an/an/an/a



University of Namur

Curated by ChEMBL


Assay Description
Displacement of [125I](+/-)-DOI from human 5HT2B receptor


J Med Chem 54: 5320-34 (2011)


Article DOI: 10.1021/jm2006782
BindingDB Entry DOI: 10.7270/Q2RF5W11
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM16669
PNG
(CHEMBL281376 | N-(5-sulfamoyl-1,3,4-thiadiazol-2-y...)
Show SMILES NS(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1
Show InChI InChI=1S/C9H8N4O3S2/c10-18(15,16)9-13-12-8(17-9)11-7(14)6-4-2-1-3-5-6/h1-5H,(H2,10,15,16)(H,11,12,14)
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2n/an/an/an/an/an/an/an/a



University of Namur

Curated by ChEMBL


Assay Description
Inhibitory effect on human Carbonic anhydrase II


J Med Chem 45: 312-20 (2002)


BindingDB Entry DOI: 10.7270/Q2ZP46TZ
More data for this
Ligand-Target Pair
Thromboxane A2 Synthase (P450 TxA2)


(Homo sapiens (Human))
BDBM50167939
PNG
(3,4-DNH | 5-Hydroxy Tryptamine | BM 613 | Benzen |...)
Show SMILES c1ccccc1
Show InChI InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H
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2.10n/an/an/an/an/an/an/an/a



University of Li&eagrove;ge

Curated by PDSP Ki Database




J Pharmacol Exp Ther 313: 293-301 (2005)


Article DOI: 10.1124/jpet.104.079301
BindingDB Entry DOI: 10.7270/Q2NV9GVJ
More data for this
Ligand-Target Pair
Carbonic Anhydrase XIV


(Homo sapiens (Human))
BDBM11039
PNG
(2-nonylamido-5-sulfonamidoindane | CHEMBL208532 | ...)
Show SMILES CCCCCCCCCC(=O)NC1Cc2ccc(cc2C1)S(N)(=O)=O
Show InChI InChI=1S/C19H30N2O3S/c1-2-3-4-5-6-7-8-9-19(22)21-17-12-15-10-11-18(25(20,23)24)14-16(15)13-17/h10-11,14,17H,2-9,12-13H2,1H3,(H,21,22)(H2,20,23,24)
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2.20n/an/an/an/an/an/an/an/a



University of Namur

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 14 by CO2 hydration assay


Eur J Med Chem 43: 2853-60 (2008)


Article DOI: 10.1016/j.ejmech.2008.02.018
BindingDB Entry DOI: 10.7270/Q2Z03922
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50005534
PNG
(1-(1-(benzo[b]thiophen-2-yl)cyclohexyl)piperidine ...)
Show SMILES C1CCN(CC1)C1(CCCCC1)c1cc2ccccc2s1
Show InChI InChI=1S/C19H25NS/c1-5-11-19(12-6-1,20-13-7-2-8-14-20)18-15-16-9-3-4-10-17(16)21-18/h3-4,9-10,15H,1-2,5-8,11-14H2
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2.20n/an/an/an/an/an/an/an/a



University of Namur

Curated by ChEMBL


Assay Description
Displacement of [3H]BTCP from human DA transporter


J Med Chem 54: 5320-34 (2011)


Article DOI: 10.1021/jm2006782
BindingDB Entry DOI: 10.7270/Q2RF5W11
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50176062
PNG
(3-(5H-dibenzo[a,d][7]annulen-5-yl)-N-methylpropan-...)
Show SMILES CNCCCC1c2ccccc2C=Cc2ccccc12 |c:13|
Show InChI InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-10,12-13,19-20H,6,11,14H2,1H3
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2.30n/an/an/an/an/an/an/an/a



University of Namur

Curated by ChEMBL


Assay Description
Displacement of [3H]nisoxetine from human NE transporter


J Med Chem 54: 5320-34 (2011)


Article DOI: 10.1021/jm2006782
BindingDB Entry DOI: 10.7270/Q2RF5W11
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM11029
PNG
(2-acetamido-5-sulfonamidoindane | CHEMBL184674 | I...)
Show SMILES CC(=O)NC1Cc2ccc(cc2C1)S(N)(=O)=O
Show InChI InChI=1S/C11H14N2O3S/c1-7(14)13-10-4-8-2-3-11(17(12,15)16)6-9(8)5-10/h2-3,6,10H,4-5H2,1H3,(H,13,14)(H2,12,15,16)
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2.30n/an/an/an/an/an/an/an/a



Universit£ Joseph Fourier de Grenoble

Curated by ChEMBL


Assay Description
Binding affinity towards human cloned carbonic anhydrase II


Bioorg Med Chem Lett 14: 5781-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.061
BindingDB Entry DOI: 10.7270/Q2WD41CP
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM11035
PNG
(2,3,4,5,6-pentafluoro-N-(5-sulfamoyl-2,3-dihydro-1...)
Show SMILES NS(=O)(=O)c1ccc2CC(Cc2c1)NC(=O)c1c(F)c(F)c(F)c(F)c1F
Show InChI InChI=1S/C16H11F5N2O3S/c17-11-10(12(18)14(20)15(21)13(11)19)16(24)23-8-3-6-1-2-9(27(22,25)26)5-7(6)4-8/h1-2,5,8H,3-4H2,(H,23,24)(H2,22,25,26)
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2.30n/an/an/an/an/an/an/an/a



University of Namur

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 12 by CO2 hydration assay


Eur J Med Chem 43: 2853-60 (2008)


Article DOI: 10.1016/j.ejmech.2008.02.018
BindingDB Entry DOI: 10.7270/Q2Z03922
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(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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2.5n/an/an/an/an/an/an/an/a



University of Namur

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 7 by CO2 hydration assay


Eur J Med Chem 43: 2853-60 (2008)


Article DOI: 10.1016/j.ejmech.2008.02.018
BindingDB Entry DOI: 10.7270/Q2Z03922
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(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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2.5n/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 CA7 after 15 mins by CO2 hydration stopped flow assay


Bioorg Med Chem Lett 17: 2685-91 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.008
BindingDB Entry DOI: 10.7270/Q2VM4D3D
More data for this
Ligand-Target Pair
Carbonic Anhydrase XIV


(Homo sapiens (Human))
BDBM50155552
PNG
(4-Chloro-N-(5-sulfamoyl-indan-2-yl)-benzamide | 4-...)
Show SMILES NS(=O)(=O)c1ccc2CC(Cc2c1)NC(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C16H15ClN2O3S/c17-13-4-1-10(2-5-13)16(20)19-14-7-11-3-6-15(23(18,21)22)9-12(11)8-14/h1-6,9,14H,7-8H2,(H,19,20)(H2,18,21,22)
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2.70n/an/an/an/an/an/an/an/a



University of Namur

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 14 by CO2 hydration assay


Eur J Med Chem 43: 2853-60 (2008)


Article DOI: 10.1016/j.ejmech.2008.02.018
BindingDB Entry DOI: 10.7270/Q2Z03922
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50155554
PNG
(5-Chloro-2-methoxy-N-(5-sulfamoyl-indan-2-yl)-benz...)
Show SMILES COc1ccc(Cl)cc1C(=O)NC1Cc2ccc(cc2C1)S(N)(=O)=O
Show InChI InChI=1S/C17H17ClN2O4S/c1-24-16-5-3-12(18)9-15(16)17(21)20-13-6-10-2-4-14(25(19,22)23)8-11(10)7-13/h2-5,8-9,13H,6-7H2,1H3,(H,20,21)(H2,19,22,23)
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2.70n/an/an/an/an/an/an/an/a



University of Namur

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 7 by CO2 hydration assay


Eur J Med Chem 43: 2853-60 (2008)


Article DOI: 10.1016/j.ejmech.2008.02.018
BindingDB Entry DOI: 10.7270/Q2Z03922
More data for this
Ligand-Target Pair
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