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BDBM50171018 4-(2-{3-[2-Hydroxy-1-hydroxymethyl-2-(4-nitro-phenyl)-ethyl]-thioureido}-ethyl)-benzenesulfonamide::CHEMBL178603

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

InChI Key: InChIKey=KRKUJEWPCWMSMW-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 = 50171018   
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))
BDBM50171018
PNG
(4-(2-{3-[2-Hydroxy-1-hydroxymethyl-2-(4-nitro-phen...)
Show SMILES NS(=O)(=O)c1ccc(CC[N-]C(=[SH+])NC(CO)C(O)c2ccc(cc2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C18H22N4O6S2/c19-30(27,28)15-7-1-12(2-8-15)9-10-20-18(29)21-16(11-23)17(24)13-3-5-14(6-4-13)22(25)26/h1-8,16-17,23-24H,9-11H2,(H4,19,20,21,27,28,29)
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PC cid
PC sid
UniChem
Article
PubMed
4.90n/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))
BDBM50171018
PNG
(4-(2-{3-[2-Hydroxy-1-hydroxymethyl-2-(4-nitro-phen...)
Show SMILES NS(=O)(=O)c1ccc(CC[N-]C(=[SH+])NC(CO)C(O)c2ccc(cc2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C18H22N4O6S2/c19-30(27,28)15-7-1-12(2-8-15)9-10-20-18(29)21-16(11-23)17(24)13-3-5-14(6-4-13)22(25)26/h1-8,16-17,23-24H,9-11H2,(H4,19,20,21,27,28,29)
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UniChem
Article
PubMed
14n/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))
BDBM50171018
PNG
(4-(2-{3-[2-Hydroxy-1-hydroxymethyl-2-(4-nitro-phen...)
Show SMILES NS(=O)(=O)c1ccc(CC[N-]C(=[SH+])NC(CO)C(O)c2ccc(cc2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C18H22N4O6S2/c19-30(27,28)15-7-1-12(2-8-15)9-10-20-18(29)21-16(11-23)17(24)13-3-5-14(6-4-13)22(25)26/h1-8,16-17,23-24H,9-11H2,(H4,19,20,21,27,28,29)
PDB
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antibodypedia
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AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
113n/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