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BDBM50228328 ([2-(Carboxymethyl-{[2-(4-sulfamoyl-phenyl)-ethylcarbamoyl]-methyl}-amino)-ethyl]-{[2-(4-sulfamoyl-phenyl)-ethylcarbamoyl]-methyl}-amino)-acetic acid; compound with Zn complex::([2-(carboxymethyl-{[2-(4-sulfamoyl-phenyl)-ethylcarbamoyl]-methyl}-amino)-ethyl]-{[2-(4-sulfamoyl-phenyl)-ethylcarbamoyl]-methyl}-amino)-acetic acid::CHEMBL1795054::CHEMBL34526

SMILES: NS(=O)(=O)c1ccc(CCNC(=O)CN(CCN(CC(O)=O)CC(=O)NCCc2ccc(cc2)S(N)(=O)=O)CC(O)=O)cc1

InChI Key: InChIKey=NIYUBSMBQZFXKI-UHFFFAOYSA-N

Data: 10 KI

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 10 hits for monomerid = 50228328   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50228328
PNG
(([2-(Carboxymethyl-{[2-(4-sulfamoyl-phenyl)-ethylc...)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)CN(CCN(CC(O)=O)CC(=O)NCCc2ccc(cc2)S(N)(=O)=O)CC(O)=O)cc1
Show InChI InChI=1S/C26H36N6O10S2/c27-43(39,40)21-5-1-19(2-6-21)9-11-29-23(33)15-31(17-25(35)36)13-14-32(18-26(37)38)16-24(34)30-12-10-20-3-7-22(8-4-20)44(28,41)42/h1-8H,9-18H2,(H,29,33)(H,30,34)(H,35,36)(H,37,38)(H2,27,39,40)(H2,28,41,42)
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0.770n/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 CA2 by CO2 hydration stopped flow assay


Bioorg Med Chem Lett 18: 836-41 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.025
BindingDB Entry DOI: 10.7270/Q2JH3N16
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50228328
PNG
(([2-(Carboxymethyl-{[2-(4-sulfamoyl-phenyl)-ethylc...)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)CN(CCN(CC(O)=O)CC(=O)NCCc2ccc(cc2)S(N)(=O)=O)CC(O)=O)cc1
Show InChI InChI=1S/C26H36N6O10S2/c27-43(39,40)21-5-1-19(2-6-21)9-11-29-23(33)15-31(17-25(35)36)13-14-32(18-26(37)38)16-24(34)30-12-10-20-3-7-22(8-4-20)44(28,41)42/h1-8H,9-18H2,(H,29,33)(H,30,34)(H,35,36)(H,37,38)(H2,27,39,40)(H2,28,41,42)
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2.80n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


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


Bioorg Med Chem Lett 18: 836-41 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.025
BindingDB Entry DOI: 10.7270/Q2JH3N16
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50228328
PNG
(([2-(Carboxymethyl-{[2-(4-sulfamoyl-phenyl)-ethylc...)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)CN(CCN(CC(O)=O)CC(=O)NCCc2ccc(cc2)S(N)(=O)=O)CC(O)=O)cc1
Show InChI InChI=1S/C26H36N6O10S2/c27-43(39,40)21-5-1-19(2-6-21)9-11-29-23(33)15-31(17-25(35)36)13-14-32(18-26(37)38)16-24(34)30-12-10-20-3-7-22(8-4-20)44(28,41)42/h1-8H,9-18H2,(H,29,33)(H,30,34)(H,35,36)(H,37,38)(H2,27,39,40)(H2,28,41,42)
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8n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibitory activity against Human carbonic anhydrase II


J Med Chem 45: 1466-76 (2002)


Article DOI: 10.1021/jm0108202
BindingDB Entry DOI: 10.7270/Q2N29XN9
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50228328
PNG
(([2-(Carboxymethyl-{[2-(4-sulfamoyl-phenyl)-ethylc...)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)CN(CCN(CC(O)=O)CC(=O)NCCc2ccc(cc2)S(N)(=O)=O)CC(O)=O)cc1
Show InChI InChI=1S/C26H36N6O10S2/c27-43(39,40)21-5-1-19(2-6-21)9-11-29-23(33)15-31(17-25(35)36)13-14-32(18-26(37)38)16-24(34)30-12-10-20-3-7-22(8-4-20)44(28,41)42/h1-8H,9-18H2,(H,29,33)(H,30,34)(H,35,36)(H,37,38)(H2,27,39,40)(H2,28,41,42)
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8.20n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


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


Bioorg Med Chem Lett 18: 836-41 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.025
BindingDB Entry DOI: 10.7270/Q2JH3N16
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50228328
PNG
(([2-(Carboxymethyl-{[2-(4-sulfamoyl-phenyl)-ethylc...)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)CN(CCN(CC(O)=O)CC(=O)NCCc2ccc(cc2)S(N)(=O)=O)CC(O)=O)cc1
Show InChI InChI=1S/C26H36N6O10S2/c27-43(39,40)21-5-1-19(2-6-21)9-11-29-23(33)15-31(17-25(35)36)13-14-32(18-26(37)38)16-24(34)30-12-10-20-3-7-22(8-4-20)44(28,41)42/h1-8H,9-18H2,(H,29,33)(H,30,34)(H,35,36)(H,37,38)(H2,27,39,40)(H2,28,41,42)
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9.40n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA1 by CO2 hydration stopped flow assay


Bioorg Med Chem Lett 18: 836-41 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.025
BindingDB Entry DOI: 10.7270/Q2JH3N16
More data for this
Ligand-Target Pair
Carbonic Anhydrase IV


(Bos taurus (bovine))
BDBM50228328
PNG
(([2-(Carboxymethyl-{[2-(4-sulfamoyl-phenyl)-ethylc...)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)CN(CCN(CC(O)=O)CC(=O)NCCc2ccc(cc2)S(N)(=O)=O)CC(O)=O)cc1
Show InChI InChI=1S/C26H36N6O10S2/c27-43(39,40)21-5-1-19(2-6-21)9-11-29-23(33)15-31(17-25(35)36)13-14-32(18-26(37)38)16-24(34)30-12-10-20-3-7-22(8-4-20)44(28,41)42/h1-8H,9-18H2,(H,29,33)(H,30,34)(H,35,36)(H,37,38)(H2,27,39,40)(H2,28,41,42)
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13n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine carbonic anhydrase IV


J Med Chem 45: 1466-76 (2002)


Article DOI: 10.1021/jm0108202
BindingDB Entry DOI: 10.7270/Q2N29XN9
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50228328
PNG
(([2-(Carboxymethyl-{[2-(4-sulfamoyl-phenyl)-ethylc...)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)CN(CCN(CC(O)=O)CC(=O)NCCc2ccc(cc2)S(N)(=O)=O)CC(O)=O)cc1
Show InChI InChI=1S/C26H36N6O10S2/c27-43(39,40)21-5-1-19(2-6-21)9-11-29-23(33)15-31(17-25(35)36)13-14-32(18-26(37)38)16-24(34)30-12-10-20-3-7-22(8-4-20)44(28,41)42/h1-8H,9-18H2,(H,29,33)(H,30,34)(H,35,36)(H,37,38)(H2,27,39,40)(H2,28,41,42)
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33n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibitory activity against Human carbonic anhydrase II


J Med Chem 45: 1466-76 (2002)


Article DOI: 10.1021/jm0108202
BindingDB Entry DOI: 10.7270/Q2N29XN9
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50228328
PNG
(([2-(Carboxymethyl-{[2-(4-sulfamoyl-phenyl)-ethylc...)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)CN(CCN(CC(O)=O)CC(=O)NCCc2ccc(cc2)S(N)(=O)=O)CC(O)=O)cc1
Show InChI InChI=1S/C26H36N6O10S2/c27-43(39,40)21-5-1-19(2-6-21)9-11-29-23(33)15-31(17-25(35)36)13-14-32(18-26(37)38)16-24(34)30-12-10-20-3-7-22(8-4-20)44(28,41)42/h1-8H,9-18H2,(H,29,33)(H,30,34)(H,35,36)(H,37,38)(H2,27,39,40)(H2,28,41,42)
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39n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibitory activity against Human carbonic anhydrase I


J Med Chem 45: 1466-76 (2002)


Article DOI: 10.1021/jm0108202
BindingDB Entry DOI: 10.7270/Q2N29XN9
More data for this
Ligand-Target Pair
Carbonic Anhydrase IV


(Bos taurus (bovine))
BDBM50228328
PNG
(([2-(Carboxymethyl-{[2-(4-sulfamoyl-phenyl)-ethylc...)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)CN(CCN(CC(O)=O)CC(=O)NCCc2ccc(cc2)S(N)(=O)=O)CC(O)=O)cc1
Show InChI InChI=1S/C26H36N6O10S2/c27-43(39,40)21-5-1-19(2-6-21)9-11-29-23(33)15-31(17-25(35)36)13-14-32(18-26(37)38)16-24(34)30-12-10-20-3-7-22(8-4-20)44(28,41)42/h1-8H,9-18H2,(H,29,33)(H,30,34)(H,35,36)(H,37,38)(H2,27,39,40)(H2,28,41,42)
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54n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine carbonic anhydrase IV


J Med Chem 45: 1466-76 (2002)


Article DOI: 10.1021/jm0108202
BindingDB Entry DOI: 10.7270/Q2N29XN9
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50228328
PNG
(([2-(Carboxymethyl-{[2-(4-sulfamoyl-phenyl)-ethylc...)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)CN(CCN(CC(O)=O)CC(=O)NCCc2ccc(cc2)S(N)(=O)=O)CC(O)=O)cc1
Show InChI InChI=1S/C26H36N6O10S2/c27-43(39,40)21-5-1-19(2-6-21)9-11-29-23(33)15-31(17-25(35)36)13-14-32(18-26(37)38)16-24(34)30-12-10-20-3-7-22(8-4-20)44(28,41)42/h1-8H,9-18H2,(H,29,33)(H,30,34)(H,35,36)(H,37,38)(H2,27,39,40)(H2,28,41,42)
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400n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibitory activity against Human carbonic anhydrase I


J Med Chem 45: 1466-76 (2002)


Article DOI: 10.1021/jm0108202
BindingDB Entry DOI: 10.7270/Q2N29XN9
More data for this
Ligand-Target Pair