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BDBM50143994 CHEMBL3759678

SMILES: NS(=O)(=O)c1ccc(NC(=S)Nc2cccc(I)c2)cc1

InChI Key: InChIKey=JXJJQOHWSVYHLS-UHFFFAOYSA-N

Data: 4 KI

PDB links: 1 PDB ID matches this monomer.

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 4 hits for monomerid = 50143994   
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 12


(Homo sapiens (Human))
BDBM50143994
PNG
(CHEMBL3759678)
Show SMILES NS(=O)(=O)c1ccc(NC(=S)Nc2cccc(I)c2)cc1
Show InChI InChI=1S/C13H12IN3O2S2/c14-9-2-1-3-11(8-9)17-13(20)16-10-4-6-12(7-5-10)21(15,18)19/h1-8H,(H2,15,18,19)(H2,16,17,20)
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Article
PubMed
4n/an/an/an/an/an/an/an/a



University of Florida College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 12 for 15 mins by stopped flow CO2 hydration assay


Bioorg Med Chem 24: 976-81 (2016)


Article DOI: 10.1016/j.bmc.2016.01.019
BindingDB Entry DOI: 10.7270/Q2445P9F
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50143994
PNG
(CHEMBL3759678)
Show SMILES NS(=O)(=O)c1ccc(NC(=S)Nc2cccc(I)c2)cc1
Show InChI InChI=1S/C13H12IN3O2S2/c14-9-2-1-3-11(8-9)17-13(20)16-10-4-6-12(7-5-10)21(15,18)19/h1-8H,(H2,15,18,19)(H2,16,17,20)
PDB
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Article
PubMed
39n/an/an/an/an/an/an/an/a



University of Florida College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 9 for 15 mins by stopped flow CO2 hydration assay


Bioorg Med Chem 24: 976-81 (2016)


Article DOI: 10.1016/j.bmc.2016.01.019
BindingDB Entry DOI: 10.7270/Q2445P9F
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50143994
PNG
(CHEMBL3759678)
Show SMILES NS(=O)(=O)c1ccc(NC(=S)Nc2cccc(I)c2)cc1
Show InChI InChI=1S/C13H12IN3O2S2/c14-9-2-1-3-11(8-9)17-13(20)16-10-4-6-12(7-5-10)21(15,18)19/h1-8H,(H2,15,18,19)(H2,16,17,20)
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Article
PubMed
1.03E+3n/an/an/an/an/an/an/an/a



University of Florida College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 for 15 mins by stopped flow CO2 hydration assay


Bioorg Med Chem 24: 976-81 (2016)


Article DOI: 10.1016/j.bmc.2016.01.019
BindingDB Entry DOI: 10.7270/Q2445P9F
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50143994
PNG
(CHEMBL3759678)
Show SMILES NS(=O)(=O)c1ccc(NC(=S)Nc2cccc(I)c2)cc1
Show InChI InChI=1S/C13H12IN3O2S2/c14-9-2-1-3-11(8-9)17-13(20)16-10-4-6-12(7-5-10)21(15,18)19/h1-8H,(H2,15,18,19)(H2,16,17,20)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

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UniProtKB/TrEMBL

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antibodypedia
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UniChem

Similars

Article
PubMed
4.86E+3n/an/an/an/an/an/an/an/a



University of Florida College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 for 15 mins by stopped flow CO2 hydration assay


Bioorg Med Chem 24: 976-81 (2016)


Article DOI: 10.1016/j.bmc.2016.01.019
BindingDB Entry DOI: 10.7270/Q2445P9F
More data for this
Ligand-Target Pair