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BDBM50258298 1-(3-(3-methoxyphenyl)-5-sulfamoyl-1H-indole-2-carboxamido)-2,4,6-trimethylpyridinium perchlorate::1-({[5-(Aminosulfonyl)-3-(3-methoxyphenyl)-1H-indol-2-yl]carbonyl}amino)-2,4,6 trimethylpyridinium perchlorate::CHEMBL521690

SMILES: COc1cccc(c1)-c1c([nH]c2ccc(cc12)S(N)(=O)=O)C(=O)N[n+]1c(C)cc(C)cc1C

InChI Key: InChIKey=UYUBFBWOFKSJPT-UHFFFAOYSA-O

Data: 5 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 5 hits for monomerid = 50258298   
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 1


(Homo sapiens (Human))
BDBM50258298
PNG
(1-(3-(3-methoxyphenyl)-5-sulfamoyl-1H-indole-2-car...)
Show SMILES COc1cccc(c1)-c1c([nH]c2ccc(cc12)S(N)(=O)=O)C(=O)N[n+]1c(C)cc(C)cc1C
Show InChI InChI=1S/C24H24N4O4S/c1-14-10-15(2)28(16(3)11-14)27-24(29)23-22(17-6-5-7-18(12-17)32-4)20-13-19(33(25,30)31)8-9-21(20)26-23/h5-13H,1-4H3,(H3-,25,26,27,29,30,31)/p+1
PDB
MMDB

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0.920n/an/an/an/an/an/an/an/a



Istanbul University

Curated by ChEMBL


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


J Med Chem 52: 4063-7 (2009)


Article DOI: 10.1021/jm9004016
BindingDB Entry DOI: 10.7270/Q2736QTJ
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50258298
PNG
(1-(3-(3-methoxyphenyl)-5-sulfamoyl-1H-indole-2-car...)
Show SMILES COc1cccc(c1)-c1c([nH]c2ccc(cc12)S(N)(=O)=O)C(=O)N[n+]1c(C)cc(C)cc1C
Show InChI InChI=1S/C24H24N4O4S/c1-14-10-15(2)28(16(3)11-14)27-24(29)23-22(17-6-5-7-18(12-17)32-4)20-13-19(33(25,30)31)8-9-21(20)26-23/h5-13H,1-4H3,(H3-,25,26,27,29,30,31)/p+1
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1.80n/an/an/an/an/an/an/an/a



Istanbul University

Curated by ChEMBL


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


J Med Chem 52: 4063-7 (2009)


Article DOI: 10.1021/jm9004016
BindingDB Entry DOI: 10.7270/Q2736QTJ
More data for this
Ligand-Target Pair
Carbonic Anhydrase (mtCA 1)


(Mycobacterium tuberculosis)
BDBM50258298
PNG
(1-(3-(3-methoxyphenyl)-5-sulfamoyl-1H-indole-2-car...)
Show SMILES COc1cccc(c1)-c1c([nH]c2ccc(cc12)S(N)(=O)=O)C(=O)N[n+]1c(C)cc(C)cc1C
Show InChI InChI=1S/C24H24N4O4S/c1-14-10-15(2)28(16(3)11-14)27-24(29)23-22(17-6-5-7-18(12-17)32-4)20-13-19(33(25,30)31)8-9-21(20)26-23/h5-13H,1-4H3,(H3-,25,26,27,29,30,31)/p+1
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8.60n/an/an/an/an/an/an/an/a



Istanbul University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv1284 by by stopped flow CO2 hydration assay


J Med Chem 52: 4063-7 (2009)


Article DOI: 10.1021/jm9004016
BindingDB Entry DOI: 10.7270/Q2736QTJ
More data for this
Ligand-Target Pair
beta-Carbonic Anhydrase


(Candida albicans (Yeast))
BDBM50258298
PNG
(1-(3-(3-methoxyphenyl)-5-sulfamoyl-1H-indole-2-car...)
Show SMILES COc1cccc(c1)-c1c([nH]c2ccc(cc12)S(N)(=O)=O)C(=O)N[n+]1c(C)cc(C)cc1C
Show InChI InChI=1S/C24H24N4O4S/c1-14-10-15(2)28(16(3)11-14)27-24(29)23-22(17-6-5-7-18(12-17)32-4)20-13-19(33(25,30)31)8-9-21(20)26-23/h5-13H,1-4H3,(H3-,25,26,27,29,30,31)/p+1
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119n/an/an/an/an/an/an/an/a



Istanbul University

Curated by ChEMBL


Assay Description
inhibition of Candida albicans recombinant Nce103 after 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem Lett 20: 2508-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.103
BindingDB Entry DOI: 10.7270/Q23F4PS4
More data for this
Ligand-Target Pair
PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)


(Mycobacterium tuberculosis)
BDBM50258298
PNG
(1-(3-(3-methoxyphenyl)-5-sulfamoyl-1H-indole-2-car...)
Show SMILES COc1cccc(c1)-c1c([nH]c2ccc(cc12)S(N)(=O)=O)C(=O)N[n+]1c(C)cc(C)cc1C
Show InChI InChI=1S/C24H24N4O4S/c1-14-10-15(2)28(16(3)11-14)27-24(29)23-22(17-6-5-7-18(12-17)32-4)20-13-19(33(25,30)31)8-9-21(20)26-23/h5-13H,1-4H3,(H3-,25,26,27,29,30,31)/p+1
KEGG

UniProtKB/TrEMBL

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UniChem
Article
PubMed
2.84E+3n/an/an/an/an/an/an/an/a



Istanbul University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv3273 by by stopped flow CO2 hydration assay


J Med Chem 52: 4063-7 (2009)


Article DOI: 10.1021/jm9004016
BindingDB Entry DOI: 10.7270/Q2736QTJ
More data for this
Ligand-Target Pair