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BDBM50171030 4-{3-[2-Hydroxy-1-hydroxymethyl-2-(4-nitro-phenyl)-ethyl]-thioureido}-benzenesulfonamide::CHEMBL413357

SMILES: NS(=O)(=O)c1ccc(NC(=[SH+])[N-]C(CO)C(O)c2ccc(cc2)[N+]([O-])=O)cc1

InChI Key: InChIKey=AULVCRIXDUXOJD-UHFFFAOYSA-N

Data: 3 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 3 hits for monomerid = 50171030   
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))
BDBM50171030
PNG
(4-{3-[2-Hydroxy-1-hydroxymethyl-2-(4-nitro-phenyl)...)
Show SMILES NS(=O)(=O)c1ccc(NC(=[SH+])[N-]C(CO)C(O)c2ccc(cc2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C16H18N4O6S2/c17-28(25,26)13-7-3-11(4-8-13)18-16(27)19-14(9-21)15(22)10-1-5-12(6-2-10)20(23)24/h1-8,14-15,21-22H,9H2,(H4,17,18,19,25,26,27)
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PC sid
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24n/an/an/an/an/an/an/an/a



Universita degli Studi

Curated by ChEMBL


Assay Description
Inhibitory activity against catalytic domain of human carbonic anhydrase XII


Bioorg Med Chem Lett 15: 3821-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.054
BindingDB Entry DOI: 10.7270/Q2H132SW
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50171030
PNG
(4-{3-[2-Hydroxy-1-hydroxymethyl-2-(4-nitro-phenyl)...)
Show SMILES NS(=O)(=O)c1ccc(NC(=[SH+])[N-]C(CO)C(O)c2ccc(cc2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C16H18N4O6S2/c17-28(25,26)13-7-3-11(4-8-13)18-16(27)19-14(9-21)15(22)10-1-5-12(6-2-10)20(23)24/h1-8,14-15,21-22H,9H2,(H4,17,18,19,25,26,27)
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27n/an/an/an/an/an/an/an/a



Universita degli Studi

Curated by ChEMBL


Assay Description
Inhibitory activity against human carbonic anhydrase II


Bioorg Med Chem Lett 15: 3821-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.054
BindingDB Entry DOI: 10.7270/Q2H132SW
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50171030
PNG
(4-{3-[2-Hydroxy-1-hydroxymethyl-2-(4-nitro-phenyl)...)
Show SMILES NS(=O)(=O)c1ccc(NC(=[SH+])[N-]C(CO)C(O)c2ccc(cc2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C16H18N4O6S2/c17-28(25,26)13-7-3-11(4-8-13)18-16(27)19-14(9-21)15(22)10-1-5-12(6-2-10)20(23)24/h1-8,14-15,21-22H,9H2,(H4,17,18,19,25,26,27)
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PubMed
135n/an/an/an/an/an/an/an/a



Universita degli Studi

Curated by ChEMBL


Assay Description
Inhibitory activity against human carbonic anhydrase I


Bioorg Med Chem Lett 15: 3821-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.054
BindingDB Entry DOI: 10.7270/Q2H132SW
More data for this
Ligand-Target Pair