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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'Carbonic anhydrase 12' and Ligand = 'BDBM11639'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM11639
PNG
(4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyraz...)
Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)
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18n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA-12 after 15 mins by stopped-flow CO2 hydrase assay


Bioorg Med Chem 23: 1828-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.027
BindingDB Entry DOI: 10.7270/Q2KS6T6Q
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM11639
PNG
(4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyraz...)
Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)
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18n/an/an/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 12-catalyzed CO2 hydration activity by stopped flow assay


Bioorg Med Chem Lett 21: 5892-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.090
BindingDB Entry DOI: 10.7270/Q2Z60PFG
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM11639
PNG
(4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyraz...)
Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)
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18n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


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


Bioorg Med Chem Lett 20: 4376-81 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.082
BindingDB Entry DOI: 10.7270/Q2C24XCB
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM11639
PNG
(4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyraz...)
Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)
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18n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA12 catalytic domain pre-incubated for 15 mins by stopped-flow CO2 hydration method


J Med Chem 55: 9619-29 (2012)


Article DOI: 10.1021/jm300878g
BindingDB Entry DOI: 10.7270/Q29S1S5G
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM11639
PNG
(4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyraz...)
Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)
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18n/an/an/an/an/an/an/an/a



Istituto di Biostrutture e Bioimmagini-CNR

Curated by ChEMBL


Assay Description
Inhibitory activity against cloned human CA12


Bioorg Med Chem Lett 16: 437-42 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.040
BindingDB Entry DOI: 10.7270/Q25H7H23
More data for this
Ligand-Target Pair