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BDBM50167405 CHEMBL539686::sulfanilamide derivative

SMILES: NS(=O)(=O)c1ccc(CC[N+]2=CC3=COc4ccccc4C3O[Zn]22(Cl)(Cl)OC3C(=COc4ccccc34)C=[N+]2CCc2ccc(cc2)S(N)(=O)=O)cc1

InChI Key: InChIKey=JHVBNAPBDHLDMW-BTUZGHPCSA-L

Data: 4 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 4 hits for monomerid = 50167405   
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 2


(Homo sapiens (Human))
BDBM50167405
PNG
(CHEMBL539686 | sulfanilamide derivative )
Show SMILES NS(=O)(=O)c1ccc(CC[N+]2=CC3=COc4ccccc4C3O[Zn]22(Cl)(Cl)OC3C(=COc4ccccc34)C=[N+]2CCc2ccc(cc2)S(N)(=O)=O)cc1 |c:31,42,t:10,12|
Show InChI InChI=1S/2C18H17N2O4S.2ClH.Zn/c2*19-25(22,23)15-7-5-13(6-8-15)9-10-20-11-14-12-24-17-4-2-1-3-16(17)18(14)21;;;/h2*1-8,11-12,18H,9-10H2,(H2,19,22,23);2*1H;/q2*-1;;;+6/p-2/b2*20-11+;;;
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3.60n/an/an/an/an/an/an/an/a



Ospedale San Lazzaro

Curated by ChEMBL


Assay Description
Inhibition constant against human carbonic anhydrase II


Bioorg Med Chem Lett 15: 3096-101 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.055
BindingDB Entry DOI: 10.7270/Q27M07FQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50167405
PNG
(CHEMBL539686 | sulfanilamide derivative )
Show SMILES NS(=O)(=O)c1ccc(CC[N+]2=CC3=COc4ccccc4C3O[Zn]22(Cl)(Cl)OC3C(=COc4ccccc34)C=[N+]2CCc2ccc(cc2)S(N)(=O)=O)cc1 |c:31,42,t:10,12|
Show InChI InChI=1S/2C18H17N2O4S.2ClH.Zn/c2*19-25(22,23)15-7-5-13(6-8-15)9-10-20-11-14-12-24-17-4-2-1-3-16(17)18(14)21;;;/h2*1-8,11-12,18H,9-10H2,(H2,19,22,23);2*1H;/q2*-1;;;+6/p-2/b2*20-11+;;;
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5.90n/an/an/an/an/an/an/an/a



Ospedale San Lazzaro

Curated by ChEMBL


Assay Description
Inhibition constant against human carbonic anhydrase XII


Bioorg Med Chem Lett 15: 3096-101 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.055
BindingDB Entry DOI: 10.7270/Q27M07FQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50167405
PNG
(CHEMBL539686 | sulfanilamide derivative )
Show SMILES NS(=O)(=O)c1ccc(CC[N+]2=CC3=COc4ccccc4C3O[Zn]22(Cl)(Cl)OC3C(=COc4ccccc34)C=[N+]2CCc2ccc(cc2)S(N)(=O)=O)cc1 |c:31,42,t:10,12|
Show InChI InChI=1S/2C18H17N2O4S.2ClH.Zn/c2*19-25(22,23)15-7-5-13(6-8-15)9-10-20-11-14-12-24-17-4-2-1-3-16(17)18(14)21;;;/h2*1-8,11-12,18H,9-10H2,(H2,19,22,23);2*1H;/q2*-1;;;+6/p-2/b2*20-11+;;;
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6.30n/an/an/an/an/an/an/an/a



Ospedale San Lazzaro

Curated by ChEMBL


Assay Description
Inhibition constant against human carbonic anhydrase IX


Bioorg Med Chem Lett 15: 3096-101 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.055
BindingDB Entry DOI: 10.7270/Q27M07FQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50167405
PNG
(CHEMBL539686 | sulfanilamide derivative )
Show SMILES NS(=O)(=O)c1ccc(CC[N+]2=CC3=COc4ccccc4C3O[Zn]22(Cl)(Cl)OC3C(=COc4ccccc34)C=[N+]2CCc2ccc(cc2)S(N)(=O)=O)cc1 |c:31,42,t:10,12|
Show InChI InChI=1S/2C18H17N2O4S.2ClH.Zn/c2*19-25(22,23)15-7-5-13(6-8-15)9-10-20-11-14-12-24-17-4-2-1-3-16(17)18(14)21;;;/h2*1-8,11-12,18H,9-10H2,(H2,19,22,23);2*1H;/q2*-1;;;+6/p-2/b2*20-11+;;;
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PubMed
13n/an/an/an/an/an/an/an/a



Ospedale San Lazzaro

Curated by ChEMBL


Assay Description
Inhibition constant against human carbonic anhydrase I


Bioorg Med Chem Lett 15: 3096-101 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.055
BindingDB Entry DOI: 10.7270/Q27M07FQ
More data for this
Ligand-Target Pair