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BDBM50395391 CHEMBL2164737

SMILES: NS(=O)(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)C(=O)NCCc1ccc(cc1)S(N)(=O)=O

InChI Key: InChIKey=RZWANGNIPXNRBN-UHFFFAOYSA-N

Data: 6 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 6 hits for monomerid = 50395391   
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 9


(Homo sapiens (human))
BDBM50395391
PNG
(CHEMBL2164737)
Show SMILES NS(=O)(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)C(=O)NCCc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C21H23N5O7S3/c22-34(28,29)19-9-1-15(2-10-19)13-14-24-21(27)16-3-5-17(6-4-16)25-35(30,31)20-11-7-18(8-12-20)26-36(23,32)33/h1-12,25-26H,13-14H2,(H,24,27)(H2,22,28,29)(H2,23,32,33)
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Article
PubMed
0.400n/an/an/an/an/an/an/an/a



Istituto di Biostrutture e Bioimmagini-CNR

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA9 catalytic domain preincubated for 15 mins by stopped-flow CO2 hydration assay


J Med Chem 55: 6776-83 (2012)


Article DOI: 10.1021/jm300818k
BindingDB Entry DOI: 10.7270/Q2736S2H
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (human))
BDBM50395391
PNG
(CHEMBL2164737)
Show SMILES NS(=O)(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)C(=O)NCCc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C21H23N5O7S3/c22-34(28,29)19-9-1-15(2-10-19)13-14-24-21(27)16-3-5-17(6-4-16)25-35(30,31)20-11-7-18(8-12-20)26-36(23,32)33/h1-12,25-26H,13-14H2,(H,24,27)(H2,22,28,29)(H2,23,32,33)
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0.5n/an/an/an/an/an/an/an/a



Istituto di Biostrutture e Bioimmagini-CNR

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA12 catalytic domain preincubated for 15 mins by stopped-flow CO2 hydration assay


J Med Chem 55: 6776-83 (2012)


Article DOI: 10.1021/jm300818k
BindingDB Entry DOI: 10.7270/Q2736S2H
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50395391
PNG
(CHEMBL2164737)
Show SMILES NS(=O)(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)C(=O)NCCc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C21H23N5O7S3/c22-34(28,29)19-9-1-15(2-10-19)13-14-24-21(27)16-3-5-17(6-4-16)25-35(30,31)20-11-7-18(8-12-20)26-36(23,32)33/h1-12,25-26H,13-14H2,(H,24,27)(H2,22,28,29)(H2,23,32,33)
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0.600n/an/an/an/an/an/an/an/a



Istituto di Biostrutture e Bioimmagini-CNR

Curated by ChEMBL


Assay Description
Inhibition of full length human CA2 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay


J Med Chem 55: 6776-83 (2012)


Article DOI: 10.1021/jm300818k
BindingDB Entry DOI: 10.7270/Q2736S2H
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50395391
PNG
(CHEMBL2164737)
Show SMILES NS(=O)(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)C(=O)NCCc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C21H23N5O7S3/c22-34(28,29)19-9-1-15(2-10-19)13-14-24-21(27)16-3-5-17(6-4-16)25-35(30,31)20-11-7-18(8-12-20)26-36(23,32)33/h1-12,25-26H,13-14H2,(H,24,27)(H2,22,28,29)(H2,23,32,33)
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5.30n/an/an/an/an/an/an/an/a



Istituto di Biostrutture e Bioimmagini-CNR

Curated by ChEMBL


Assay Description
Inhibition of human CA2 using 4-nitrophenylacetate as substrate preincubated for 10 mins by spectrophotometric esterase assay


J Med Chem 55: 6776-83 (2012)


Article DOI: 10.1021/jm300818k
BindingDB Entry DOI: 10.7270/Q2736S2H
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50395391
PNG
(CHEMBL2164737)
Show SMILES NS(=O)(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)C(=O)NCCc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C21H23N5O7S3/c22-34(28,29)19-9-1-15(2-10-19)13-14-24-21(27)16-3-5-17(6-4-16)25-35(30,31)20-11-7-18(8-12-20)26-36(23,32)33/h1-12,25-26H,13-14H2,(H,24,27)(H2,22,28,29)(H2,23,32,33)
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237n/an/an/an/an/an/an/an/a



Istituto di Biostrutture e Bioimmagini-CNR

Curated by ChEMBL


Assay Description
Inhibition of full length human CA1 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay


J Med Chem 55: 6776-83 (2012)


Article DOI: 10.1021/jm300818k
BindingDB Entry DOI: 10.7270/Q2736S2H
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50395391
PNG
(CHEMBL2164737)
Show SMILES NS(=O)(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)C(=O)NCCc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C21H23N5O7S3/c22-34(28,29)19-9-1-15(2-10-19)13-14-24-21(27)16-3-5-17(6-4-16)25-35(30,31)20-11-7-18(8-12-20)26-36(23,32)33/h1-12,25-26H,13-14H2,(H,24,27)(H2,22,28,29)(H2,23,32,33)
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Article
PubMed
320n/an/an/an/an/an/an/an/a



Istituto di Biostrutture e Bioimmagini-CNR

Curated by ChEMBL


Assay Description
Inhibition of human CA1 using 4-nitrophenylacetate as substrate preincubated for 10 mins by spectrophotometric esterase assay


J Med Chem 55: 6776-83 (2012)


Article DOI: 10.1021/jm300818k
BindingDB Entry DOI: 10.7270/Q2736S2H
More data for this
Ligand-Target Pair