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Compile Data Set for Download or QSAR

Found 334 hits with Last Name = 'smirnov' and Initial = 'a'   
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 2


(Homo sapiens (Human))
BDBM50429899
PNG
(CHEMBL2333416)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1F
Show InChI InChI=1S/C8H7F4NO3S2/c9-3-5(11)8(18(13,15)16)6(12)4(10)7(3)17-2-1-14/h14H,1-2H2,(H2,13,15,16)
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3.5n/an/an/an/an/an/an/an/a



Vilnius University Institute of Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA2 incubated for 15 mins by stop flow CO2 hydration assay


Bioorg Med Chem 21: 2093-106 (2013)


Article DOI: 10.1016/j.bmc.2013.01.008
BindingDB Entry DOI: 10.7270/Q2PV6MQK
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50406452
PNG
(CHEMBL106848)
Show SMILES NS(=O)(=O)c1ccc(SCCO)cc1
Show InChI InChI=1S/C8H11NO3S2/c9-14(11,12)8-3-1-7(2-4-8)13-6-5-10/h1-4,10H,5-6H2,(H2,9,11,12)
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21n/an/an/an/an/an/an/an/a



Vilnius University Institute of Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA2 incubated for 15 mins by stop flow CO2 hydration assay


Bioorg Med Chem 21: 2093-106 (2013)


Article DOI: 10.1016/j.bmc.2013.01.008
BindingDB Entry DOI: 10.7270/Q2PV6MQK
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50429899
PNG
(CHEMBL2333416)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1F
Show InChI InChI=1S/C8H7F4NO3S2/c9-3-5(11)8(18(13,15)16)6(12)4(10)7(3)17-2-1-14/h14H,1-2H2,(H2,13,15,16)
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n/an/a 10n/an/an/an/an/an/a



Vilnius University Institute of Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA2 incubated for 15 mins by stop flow CO2 hydration assay


Bioorg Med Chem 21: 2093-106 (2013)


Article DOI: 10.1016/j.bmc.2013.01.008
BindingDB Entry DOI: 10.7270/Q2PV6MQK
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50406452
PNG
(CHEMBL106848)
Show SMILES NS(=O)(=O)c1ccc(SCCO)cc1
Show InChI InChI=1S/C8H11NO3S2/c9-14(11,12)8-3-1-7(2-4-8)13-6-5-10/h1-4,10H,5-6H2,(H2,9,11,12)
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n/an/a 60n/an/an/an/an/an/a



Vilnius University Institute of Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA2 incubated for 15 mins by stop flow CO2 hydration assay


Bioorg Med Chem 21: 2093-106 (2013)


Article DOI: 10.1016/j.bmc.2013.01.008
BindingDB Entry DOI: 10.7270/Q2PV6MQK
More data for this
Ligand-Target Pair
Hypoxia-inducible factor 1-alpha


(Homo sapiens (Human))
BDBM81383
PNG
(Oxyquinoline, D2, #8)
Show SMILES Oc1cccnc1NC(c1ccc(Cl)cc1)c1ccc2cccnc2c1O
Show InChI InChI=1S/C21H16ClN3O2/c22-15-8-5-14(6-9-15)18(25-21-17(26)4-2-12-24-21)16-10-7-13-3-1-11-23-19(13)20(16)27/h1-12,18,26-27H,(H,24,25)
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n/an/a 2.00E+3n/an/an/an/an/an/a



Weill Medical College of Cornell University



Assay Description
The predication of no specific interaction between enzyme and iron-binding inhibitors but the Enzyme inhibition constants (IC50s)will change in paral...


Chem Biol 17: 380-91 (2010)


Article DOI: 10.1016/j.chembiol.2010.03.008
BindingDB Entry DOI: 10.7270/Q20K271K
More data for this
Ligand-Target Pair
Hypoxia-inducible factor 1-alpha


(Homo sapiens (Human))
BDBM81388
PNG
(Oxyquinoline, D3, #4)
Show SMILES COc1ccc(cc1OC)C(NC(=O)CC(C)C)c1ccc2cccnc2c1O
Show InChI InChI=1S/C23H26N2O4/c1-14(2)12-20(26)25-21(16-8-10-18(28-3)19(13-16)29-4)17-9-7-15-6-5-11-24-22(15)23(17)27/h5-11,13-14,21,27H,12H2,1-4H3,(H,25,26)
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n/an/a 2.10E+3n/an/an/an/an/an/a



Weill Medical College of Cornell University



Assay Description
The predication of no specific interaction between enzyme and iron-binding inhibitors but the Enzyme inhibition constants (IC50s)will change in paral...


Chem Biol 17: 380-91 (2010)


Article DOI: 10.1016/j.chembiol.2010.03.008
BindingDB Entry DOI: 10.7270/Q20K271K
More data for this
Ligand-Target Pair
Hypoxia-inducible factor 1-alpha


(Homo sapiens (Human))
BDBM81389
PNG
(Oxyquinoline, D3, #7)
Show SMILES COc1ccc(cc1OC)C(NC(=O)Cc1ccccc1)c1ccc2cccnc2c1O
Show InChI InChI=1S/C26H24N2O4/c1-31-21-13-11-19(16-22(21)32-2)24(28-23(29)15-17-7-4-3-5-8-17)20-12-10-18-9-6-14-27-25(18)26(20)30/h3-14,16,24,30H,15H2,1-2H3,(H,28,29)
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n/an/a 2.20E+3n/an/an/an/an/an/a



Weill Medical College of Cornell University



Assay Description
The predication of no specific interaction between enzyme and iron-binding inhibitors but the Enzyme inhibition constants (IC50s)will change in paral...


Chem Biol 17: 380-91 (2010)


Article DOI: 10.1016/j.chembiol.2010.03.008
BindingDB Entry DOI: 10.7270/Q20K271K
More data for this
Ligand-Target Pair
Hypoxia-inducible factor 1-alpha


(Homo sapiens (Human))
BDBM81387
PNG
(Oxyquinoline, D3, #1 | cid_3129250)
Show SMILES CCCCC(=O)NC(c1ccc(OC)c(OC)c1)c1ccc2cccnc2c1O
Show InChI InChI=1S/C23H26N2O4/c1-4-5-8-20(26)25-21(16-10-12-18(28-2)19(14-16)29-3)17-11-9-15-7-6-13-24-22(15)23(17)27/h6-7,9-14,21,27H,4-5,8H2,1-3H3,(H,25,26)
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n/an/a 2.60E+3n/an/an/an/an/an/a



Weill Medical College of Cornell University



Assay Description
The predication of no specific interaction between enzyme and iron-binding inhibitors but the Enzyme inhibition constants (IC50s)will change in paral...


Chem Biol 17: 380-91 (2010)


Article DOI: 10.1016/j.chembiol.2010.03.008
BindingDB Entry DOI: 10.7270/Q20K271K
More data for this
Ligand-Target Pair
Hypoxia-inducible factor 1-alpha


(Homo sapiens (Human))
BDBM81390
PNG
(Oxyquinoline, D3, #6)
Show SMILES CCCCC(=O)NC(c1cccc(c1)N(=O)=O)c1ccc2cccnc2c1O
Show InChI InChI=1S/C21H21N3O4/c1-2-3-9-18(25)23-19(15-6-4-8-16(13-15)24(27)28)17-11-10-14-7-5-12-22-20(14)21(17)26/h4-8,10-13,19,26H,2-3,9H2,1H3,(H,23,25)
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n/an/a 4.00E+3n/an/an/an/an/an/a



Weill Medical College of Cornell University



Assay Description
The predication of no specific interaction between enzyme and iron-binding inhibitors but the Enzyme inhibition constants (IC50s)will change in paral...


Chem Biol 17: 380-91 (2010)


Article DOI: 10.1016/j.chembiol.2010.03.008
BindingDB Entry DOI: 10.7270/Q20K271K
More data for this
Ligand-Target Pair
Hypoxia-inducible factor 1-alpha


(Homo sapiens (Human))
BDBM81382
PNG
(Oxyquinoline, D2, #12)
Show SMILES Cc1cccc(NC(c2ccccn2)c2ccc3ccc(C)nc3c2O)n1
Show InChI InChI=1S/C22H20N4O/c1-14-6-5-8-19(24-14)26-21(18-7-3-4-13-23-18)17-12-11-16-10-9-15(2)25-20(16)22(17)27/h3-13,21,27H,1-2H3,(H,24,26)
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n/an/a 4.50E+3n/an/an/an/an/an/a



Weill Medical College of Cornell University



Assay Description
The predication of no specific interaction between enzyme and iron-binding inhibitors but the Enzyme inhibition constants (IC50s)will change in paral...


Chem Biol 17: 380-91 (2010)


Article DOI: 10.1016/j.chembiol.2010.03.008
BindingDB Entry DOI: 10.7270/Q20K271K
More data for this
Ligand-Target Pair
Hypoxia-inducible factor 1-alpha


(Homo sapiens (Human))
BDBM66087
PNG
(2-aminoethanol;6-cyclohexyl-1-hydroxy-4-methyl-2-p...)
Show SMILES Cc1cc(C2CCCCC2)n(O)c(=O)c1
Show InChI InChI=1S/C12H17NO2/c1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10/h7-8,10,15H,2-6H2,1H3
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n/an/a 4.50E+3n/an/an/an/an/an/a



Weill Medical College of Cornell University



Assay Description
The predication of no specific interaction between enzyme and iron-binding inhibitors but the Enzyme inhibition constants (IC50s)will change in paral...


Chem Biol 17: 380-91 (2010)


Article DOI: 10.1016/j.chembiol.2010.03.008
BindingDB Entry DOI: 10.7270/Q20K271K
More data for this
Ligand-Target Pair
Hypoxia-inducible factor 1-alpha


(Homo sapiens (Human))
BDBM52237
PNG
(2-methyl-7-[phenyl-(2-pyridinylamino)methyl]-8-qui...)
Show SMILES Cc1ccc2ccc(C(Nc3ccccn3)c3ccccc3)c(O)c2n1
Show InChI InChI=1S/C22H19N3O/c1-15-10-11-17-12-13-18(22(26)21(17)24-15)20(16-7-3-2-4-8-16)25-19-9-5-6-14-23-19/h2-14,20,26H,1H3,(H,23,25)
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n/an/a 7.00E+3n/an/an/an/an/an/a



Weill Medical College of Cornell University



Assay Description
The predication of no specific interaction between enzyme and iron-binding inhibitors but the Enzyme inhibition constants (IC50s)will change in paral...


Chem Biol 17: 380-91 (2010)


Article DOI: 10.1016/j.chembiol.2010.03.008
BindingDB Entry DOI: 10.7270/Q20K271K
More data for this
Ligand-Target Pair
Hypoxia-inducible factor 1-alpha


(Homo sapiens (Human))
BDBM81385
PNG
(Oxyquinoline, D2, #13)
Show SMILES Cc1ccnc(NC(c2ccc3OCOc3c2)c2ccc3cccnc3c2O)c1
Show InChI InChI=1S/C23H19N3O3/c1-14-8-10-24-20(11-14)26-21(16-5-7-18-19(12-16)29-13-28-18)17-6-4-15-3-2-9-25-22(15)23(17)27/h2-12,21,27H,13H2,1H3,(H,24,26)
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n/an/a 7.00E+3n/an/an/an/an/an/a



Weill Medical College of Cornell University



Assay Description
The predication of no specific interaction between enzyme and iron-binding inhibitors but the Enzyme inhibition constants (IC50s)will change in paral...


Chem Biol 17: 380-91 (2010)


Article DOI: 10.1016/j.chembiol.2010.03.008
BindingDB Entry DOI: 10.7270/Q20K271K
More data for this
Ligand-Target Pair
Hypoxia-inducible factor 1-alpha


(Homo sapiens (Human))
BDBM81381
PNG
(Oxyquinoline, D2, #9)
Show SMILES Cc1ccc2ccc(C(Nc3ccccn3)c3cccnc3)c(O)c2n1
Show InChI InChI=1S/C21H18N4O/c1-14-7-8-15-9-10-17(21(26)20(15)24-14)19(16-5-4-11-22-13-16)25-18-6-2-3-12-23-18/h2-13,19,26H,1H3,(H,23,25)
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n/an/a 1.00E+4n/an/an/an/an/an/a



Weill Medical College of Cornell University



Assay Description
The predication of no specific interaction between enzyme and iron-binding inhibitors but the Enzyme inhibition constants (IC50s)will change in paral...


Chem Biol 17: 380-91 (2010)


Article DOI: 10.1016/j.chembiol.2010.03.008
BindingDB Entry DOI: 10.7270/Q20K271K
More data for this
Ligand-Target Pair
Hypoxia-inducible factor 1-alpha


(Homo sapiens (Human))
BDBM81380
PNG
(Oxyquinoline, D1, #10)
Show SMILES Oc1c(ccc2cccnc12)C(N1CCCCC1)c1ccncc1
Show InChI InChI=1S/C20H21N3O/c24-20-17(7-6-15-5-4-10-22-18(15)20)19(16-8-11-21-12-9-16)23-13-2-1-3-14-23/h4-12,19,24H,1-3,13-14H2
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n/an/a 1.00E+4n/an/an/an/an/an/a



Weill Medical College of Cornell University



Assay Description
The predication of no specific interaction between enzyme and iron-binding inhibitors but the Enzyme inhibition constants (IC50s)will change in paral...


Chem Biol 17: 380-91 (2010)


Article DOI: 10.1016/j.chembiol.2010.03.008
BindingDB Entry DOI: 10.7270/Q20K271K
More data for this
Ligand-Target Pair
Hypoxia-inducible factor 1-alpha


(Homo sapiens (Human))
BDBM81386
PNG
(Oxyquinoline, D2, #2)
Show SMILES Cc1cccc(NC(c2ccc3OCOc3c2)c2ccc3ccc(C)nc3c2O)n1
Show InChI InChI=1S/C24H21N3O3/c1-14-4-3-5-21(25-14)27-22(17-9-11-19-20(12-17)30-13-29-19)18-10-8-16-7-6-15(2)26-23(16)24(18)28/h3-12,22,28H,13H2,1-2H3,(H,25,27)
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n/an/a 1.20E+4n/an/an/an/an/an/a



Weill Medical College of Cornell University



Assay Description
The predication of no specific interaction between enzyme and iron-binding inhibitors but the Enzyme inhibition constants (IC50s)will change in paral...


Chem Biol 17: 380-91 (2010)


Article DOI: 10.1016/j.chembiol.2010.03.008
BindingDB Entry DOI: 10.7270/Q20K271K
More data for this
Ligand-Target Pair
Hypoxia-inducible factor 1-alpha


(Homo sapiens (Human))
BDBM81384
PNG
(Oxyquinoline, D2, #3)
Show SMILES COc1ccc(cc1OC)C(Nc1ccccn1)c1ccc2ccc(C)nc2c1O
Show InChI InChI=1S/C24H23N3O3/c1-15-7-8-16-9-11-18(24(28)23(16)26-15)22(27-21-6-4-5-13-25-21)17-10-12-19(29-2)20(14-17)30-3/h4-14,22,28H,1-3H3,(H,25,27)
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n/an/a 1.20E+4n/an/an/an/an/an/a



Weill Medical College of Cornell University



Assay Description
The predication of no specific interaction between enzyme and iron-binding inhibitors but the Enzyme inhibition constants (IC50s)will change in paral...


Chem Biol 17: 380-91 (2010)


Article DOI: 10.1016/j.chembiol.2010.03.008
BindingDB Entry DOI: 10.7270/Q20K271K
More data for this
Ligand-Target Pair
Hypoxia-inducible factor 1-alpha


(Homo sapiens (Human))
BDBM81391
PNG
(Oxyquinoline, D3, #11)
Show SMILES CCC(=O)NC(c1ccc2OCOc2c1)c1cc(c2cccnc2c1O)N(=O)=O
Show InChI InChI=1S/C20H17N3O6/c1-2-17(24)22-18(11-5-6-15-16(8-11)29-10-28-15)13-9-14(23(26)27)12-4-3-7-21-19(12)20(13)25/h3-9,18,25H,2,10H2,1H3,(H,22,24)
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n/an/a 1.20E+4n/an/an/an/an/an/a



Weill Medical College of Cornell University



Assay Description
The predication of no specific interaction between enzyme and iron-binding inhibitors but the Enzyme inhibition constants (IC50s)will change in paral...


Chem Biol 17: 380-91 (2010)


Article DOI: 10.1016/j.chembiol.2010.03.008
BindingDB Entry DOI: 10.7270/Q20K271K
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50031587
PNG
(CHEMBL3359180)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(SCCc2ccccc2)c(F)c1NC1CCCCCCCCCCC1
Show InChI InChI=1S/C26H35F3N2O2S2/c27-21-22(28)26(35(30,32)33)24(23(29)25(21)34-18-17-19-13-9-8-10-14-19)31-20-15-11-6-4-2-1-3-5-7-12-16-20/h8-10,13-14,20,31H,1-7,11-12,15-18H2,(H2,30,32,33)
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n/an/an/a 630n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Inhibition of chimeric carbonic anhydrase 9 (unknown origin) expressing with full length CA2 (1 to 260) at pH7 and 37 degC by fluorescent thermal shi...


J Med Chem 57: 9435-46 (2014)


Article DOI: 10.1021/jm501003k
BindingDB Entry DOI: 10.7270/Q280547S
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50031587
PNG
(CHEMBL3359180)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(SCCc2ccccc2)c(F)c1NC1CCCCCCCCCCC1
Show InChI InChI=1S/C26H35F3N2O2S2/c27-21-22(28)26(35(30,32)33)24(23(29)25(21)34-18-17-19-13-9-8-10-14-19)31-20-15-11-6-4-2-1-3-5-7-12-16-20/h8-10,13-14,20,31H,1-7,11-12,15-18H2,(H2,30,32,33)
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n/an/an/a>2.00E+5n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 12 at pH7 and 37 degC by fluorescent thermal shift assay


J Med Chem 57: 9435-46 (2014)


Article DOI: 10.1021/jm501003k
BindingDB Entry DOI: 10.7270/Q280547S
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50031587
PNG
(CHEMBL3359180)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(SCCc2ccccc2)c(F)c1NC1CCCCCCCCCCC1
Show InChI InChI=1S/C26H35F3N2O2S2/c27-21-22(28)26(35(30,32)33)24(23(29)25(21)34-18-17-19-13-9-8-10-14-19)31-20-15-11-6-4-2-1-3-5-7-12-16-20/h8-10,13-14,20,31H,1-7,11-12,15-18H2,(H2,30,32,33)
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n/an/an/a>2.00E+5n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Inhibition of chimeric carbonic anhydrase 12 (unknown origin) expressing with full length CA2 (1 to 260) at pH7 and 37 degC by fluorescent thermal sh...


J Med Chem 57: 9435-46 (2014)


Article DOI: 10.1021/jm501003k
BindingDB Entry DOI: 10.7270/Q280547S
More data for this
Ligand-Target Pair
Carbonic anhydrase 13 (CA XIII)


(Homo sapiens (Human))
BDBM50031587
PNG
(CHEMBL3359180)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(SCCc2ccccc2)c(F)c1NC1CCCCCCCCCCC1
Show InChI InChI=1S/C26H35F3N2O2S2/c27-21-22(28)26(35(30,32)33)24(23(29)25(21)34-18-17-19-13-9-8-10-14-19)31-20-15-11-6-4-2-1-3-5-7-12-16-20/h8-10,13-14,20,31H,1-7,11-12,15-18H2,(H2,30,32,33)
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n/an/an/a 1.70E+3n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 13 at pH7 and 37 degC by fluorescent thermal shift assay


J Med Chem 57: 9435-46 (2014)


Article DOI: 10.1021/jm501003k
BindingDB Entry DOI: 10.7270/Q280547S
More data for this
Ligand-Target Pair
Carbonic Anhydrase XIV


(Homo sapiens (Human))
BDBM50031587
PNG
(CHEMBL3359180)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(SCCc2ccccc2)c(F)c1NC1CCCCCCCCCCC1
Show InChI InChI=1S/C26H35F3N2O2S2/c27-21-22(28)26(35(30,32)33)24(23(29)25(21)34-18-17-19-13-9-8-10-14-19)31-20-15-11-6-4-2-1-3-5-7-12-16-20/h8-10,13-14,20,31H,1-7,11-12,15-18H2,(H2,30,32,33)
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n/an/an/a 4.30E+3n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 14 at pH7 and 37 degC by fluorescent thermal shift assay


J Med Chem 57: 9435-46 (2014)


Article DOI: 10.1021/jm501003k
BindingDB Entry DOI: 10.7270/Q280547S
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50031588
PNG
(CHEMBL3359181)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO
Show InChI InChI=1S/C16H23F3N2O5S2/c17-11-12(18)16(27(23,24)9-8-22)14(13(19)15(11)28(20,25)26)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,25,26)
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n/an/an/a 710n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 at pH7 and 37 degC by fluorescent thermal shift assay


J Med Chem 57: 9435-46 (2014)


Article DOI: 10.1021/jm501003k
BindingDB Entry DOI: 10.7270/Q280547S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50031588
PNG
(CHEMBL3359181)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO
Show InChI InChI=1S/C16H23F3N2O5S2/c17-11-12(18)16(27(23,24)9-8-22)14(13(19)15(11)28(20,25)26)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,25,26)
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n/an/an/a 60n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 at pH7 and 37 degC by fluorescent thermal shift assay


J Med Chem 57: 9435-46 (2014)


Article DOI: 10.1021/jm501003k
BindingDB Entry DOI: 10.7270/Q280547S
More data for this
Ligand-Target Pair
Carbonic Anhydrase III


(Homo sapiens (Human))
BDBM50031588
PNG
(CHEMBL3359181)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO
Show InChI InChI=1S/C16H23F3N2O5S2/c17-11-12(18)16(27(23,24)9-8-22)14(13(19)15(11)28(20,25)26)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,25,26)
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n/an/an/a 4.00E+4n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 3 at pH7 and 37 degC by fluorescent thermal shift assay


J Med Chem 57: 9435-46 (2014)


Article DOI: 10.1021/jm501003k
BindingDB Entry DOI: 10.7270/Q280547S
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (Human))
BDBM50031588
PNG
(CHEMBL3359181)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO
Show InChI InChI=1S/C16H23F3N2O5S2/c17-11-12(18)16(27(23,24)9-8-22)14(13(19)15(11)28(20,25)26)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,25,26)
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n/an/an/a 25n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 4 at pH7 and 37 degC by fluorescent thermal shift assay


J Med Chem 57: 9435-46 (2014)


Article DOI: 10.1021/jm501003k
BindingDB Entry DOI: 10.7270/Q280547S
More data for this
Ligand-Target Pair
Carbonic Anhydrase VA


(Homo sapiens (Human))
BDBM50031588
PNG
(CHEMBL3359181)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO
Show InChI InChI=1S/C16H23F3N2O5S2/c17-11-12(18)16(27(23,24)9-8-22)14(13(19)15(11)28(20,25)26)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,25,26)
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n/an/an/a 2.50E+3n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 5A at pH7 and 37 degC by fluorescent thermal shift assay


J Med Chem 57: 9435-46 (2014)


Article DOI: 10.1021/jm501003k
BindingDB Entry DOI: 10.7270/Q280547S
More data for this
Ligand-Target Pair
Carbonic Anhydrase VB


(Homo sapiens (Human))
BDBM50031588
PNG
(CHEMBL3359181)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO
Show InChI InChI=1S/C16H23F3N2O5S2/c17-11-12(18)16(27(23,24)9-8-22)14(13(19)15(11)28(20,25)26)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,25,26)
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n/an/an/a 5.60n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 5B at pH7 and 37 degC by fluorescent thermal shift assay


J Med Chem 57: 9435-46 (2014)


Article DOI: 10.1021/jm501003k
BindingDB Entry DOI: 10.7270/Q280547S
More data for this
Ligand-Target Pair
Carbonic anhydrase 6 (CA-VI)


(Homo sapiens (Human))
BDBM50031588
PNG
(CHEMBL3359181)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO
Show InChI InChI=1S/C16H23F3N2O5S2/c17-11-12(18)16(27(23,24)9-8-22)14(13(19)15(11)28(20,25)26)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,25,26)
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n/an/an/a 95n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 6 at pH7 and 37 degC by fluorescent thermal shift assay


J Med Chem 57: 9435-46 (2014)


Article DOI: 10.1021/jm501003k
BindingDB Entry DOI: 10.7270/Q280547S
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50031588
PNG
(CHEMBL3359181)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO
Show InChI InChI=1S/C16H23F3N2O5S2/c17-11-12(18)16(27(23,24)9-8-22)14(13(19)15(11)28(20,25)26)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,25,26)
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n/an/an/a 9.80n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 7 at pH7 and 37 degC by fluorescent thermal shift assay


J Med Chem 57: 9435-46 (2014)


Article DOI: 10.1021/jm501003k
BindingDB Entry DOI: 10.7270/Q280547S
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50031588
PNG
(CHEMBL3359181)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO
Show InChI InChI=1S/C16H23F3N2O5S2/c17-11-12(18)16(27(23,24)9-8-22)14(13(19)15(11)28(20,25)26)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,25,26)
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n/an/an/a 0.0500n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 9 at pH7 and 37 degC by fluorescent thermal shift assay


J Med Chem 57: 9435-46 (2014)


Article DOI: 10.1021/jm501003k
BindingDB Entry DOI: 10.7270/Q280547S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50031588
PNG
(CHEMBL3359181)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO
Show InChI InChI=1S/C16H23F3N2O5S2/c17-11-12(18)16(27(23,24)9-8-22)14(13(19)15(11)28(20,25)26)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,25,26)
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n/an/an/a 2n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Inhibition of chimeric carbonic anhydrase 9 (unknown origin) expressing with full length CA2 (1 to 260) at pH7 and 37 degC by fluorescent thermal shi...


J Med Chem 57: 9435-46 (2014)


Article DOI: 10.1021/jm501003k
BindingDB Entry DOI: 10.7270/Q280547S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50031588
PNG
(CHEMBL3359181)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO
Show InChI InChI=1S/C16H23F3N2O5S2/c17-11-12(18)16(27(23,24)9-8-22)14(13(19)15(11)28(20,25)26)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,25,26)
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n/an/an/a 3.30n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 12 at pH7 and 37 degC by fluorescent thermal shift assay


J Med Chem 57: 9435-46 (2014)


Article DOI: 10.1021/jm501003k
BindingDB Entry DOI: 10.7270/Q280547S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50031588
PNG
(CHEMBL3359181)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO
Show InChI InChI=1S/C16H23F3N2O5S2/c17-11-12(18)16(27(23,24)9-8-22)14(13(19)15(11)28(20,25)26)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,25,26)
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n/an/an/a 6.70n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Inhibition of chimeric carbonic anhydrase 12 (unknown origin) expressing with full length CA2 (1 to 260) at pH7 and 37 degC by fluorescent thermal sh...


J Med Chem 57: 9435-46 (2014)


Article DOI: 10.1021/jm501003k
BindingDB Entry DOI: 10.7270/Q280547S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 13 (CA XIII)


(Homo sapiens (Human))
BDBM50031588
PNG
(CHEMBL3359181)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO
Show InChI InChI=1S/C16H23F3N2O5S2/c17-11-12(18)16(27(23,24)9-8-22)14(13(19)15(11)28(20,25)26)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,25,26)
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n/an/an/a 3.60n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 13 at pH7 and 37 degC by fluorescent thermal shift assay


J Med Chem 57: 9435-46 (2014)


Article DOI: 10.1021/jm501003k
BindingDB Entry DOI: 10.7270/Q280547S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic Anhydrase XIV


(Homo sapiens (Human))
BDBM50031588
PNG
(CHEMBL3359181)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO
Show InChI InChI=1S/C16H23F3N2O5S2/c17-11-12(18)16(27(23,24)9-8-22)14(13(19)15(11)28(20,25)26)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,25,26)
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n/an/an/a 0.160n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 14 at pH7 and 37 degC by fluorescent thermal shift assay


J Med Chem 57: 9435-46 (2014)


Article DOI: 10.1021/jm501003k
BindingDB Entry DOI: 10.7270/Q280547S
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50031588
PNG
(CHEMBL3359181)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO
Show InChI InChI=1S/C16H23F3N2O5S2/c17-11-12(18)16(27(23,24)9-8-22)14(13(19)15(11)28(20,25)26)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,25,26)
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n/an/an/a 1.10E+3n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 at pH7 and 37 degC by isothermal titration calorimetry


J Med Chem 57: 9435-46 (2014)


Article DOI: 10.1021/jm501003k
BindingDB Entry DOI: 10.7270/Q280547S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50031588
PNG
(CHEMBL3359181)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO
Show InChI InChI=1S/C16H23F3N2O5S2/c17-11-12(18)16(27(23,24)9-8-22)14(13(19)15(11)28(20,25)26)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,25,26)
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n/an/an/a 59n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 at pH7 and 37 degC by isothermal titration calorimetry


J Med Chem 57: 9435-46 (2014)


Article DOI: 10.1021/jm501003k
BindingDB Entry DOI: 10.7270/Q280547S
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50031588
PNG
(CHEMBL3359181)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO
Show InChI InChI=1S/C16H23F3N2O5S2/c17-11-12(18)16(27(23,24)9-8-22)14(13(19)15(11)28(20,25)26)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,25,26)
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n/an/an/a 140n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 7 at pH7 and 37 degC by isothermal titration calorimetry


J Med Chem 57: 9435-46 (2014)


Article DOI: 10.1021/jm501003k
BindingDB Entry DOI: 10.7270/Q280547S
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50031588
PNG
(CHEMBL3359181)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO
Show InChI InChI=1S/C16H23F3N2O5S2/c17-11-12(18)16(27(23,24)9-8-22)14(13(19)15(11)28(20,25)26)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,25,26)
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n/an/an/a<10n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 9 at pH7 and 37 degC by isothermal titration calorimetry


J Med Chem 57: 9435-46 (2014)


Article DOI: 10.1021/jm501003k
BindingDB Entry DOI: 10.7270/Q280547S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50031588
PNG
(CHEMBL3359181)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO
Show InChI InChI=1S/C16H23F3N2O5S2/c17-11-12(18)16(27(23,24)9-8-22)14(13(19)15(11)28(20,25)26)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,25,26)
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n/an/an/a 7.30n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Inhibition of chimeric carbonic anhydrase 9 (unknown origin) expressing with full length CA2 (1 to 260) at pH7 and 37 degC by isothermal titration ca...


J Med Chem 57: 9435-46 (2014)


Article DOI: 10.1021/jm501003k
BindingDB Entry DOI: 10.7270/Q280547S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50031588
PNG
(CHEMBL3359181)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO
Show InChI InChI=1S/C16H23F3N2O5S2/c17-11-12(18)16(27(23,24)9-8-22)14(13(19)15(11)28(20,25)26)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,25,26)
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n/an/an/a 20n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 12 at pH7 and 37 degC by isothermal titration calorimetry


J Med Chem 57: 9435-46 (2014)


Article DOI: 10.1021/jm501003k
BindingDB Entry DOI: 10.7270/Q280547S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 13 (CA XIII)


(Homo sapiens (Human))
BDBM50031588
PNG
(CHEMBL3359181)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO
Show InChI InChI=1S/C16H23F3N2O5S2/c17-11-12(18)16(27(23,24)9-8-22)14(13(19)15(11)28(20,25)26)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,25,26)
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n/an/an/a 42n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 13 at pH7 and 37 degC by isothermal titration calorimetry


J Med Chem 57: 9435-46 (2014)


Article DOI: 10.1021/jm501003k
BindingDB Entry DOI: 10.7270/Q280547S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50031588
PNG
(CHEMBL3359181)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO
Show InChI InChI=1S/C16H23F3N2O5S2/c17-11-12(18)16(27(23,24)9-8-22)14(13(19)15(11)28(20,25)26)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,25,26)
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n/an/an/a 560n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 at pH7 and 25 degC by stopped-flow kinetic inhibition assay


J Med Chem 57: 9435-46 (2014)


Article DOI: 10.1021/jm501003k
BindingDB Entry DOI: 10.7270/Q280547S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50031588
PNG
(CHEMBL3359181)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO
Show InChI InChI=1S/C16H23F3N2O5S2/c17-11-12(18)16(27(23,24)9-8-22)14(13(19)15(11)28(20,25)26)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,25,26)
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n/an/an/a 29n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 at pH7 and 25 degC by stopped-flow kinetic inhibition assay


J Med Chem 57: 9435-46 (2014)


Article DOI: 10.1021/jm501003k
BindingDB Entry DOI: 10.7270/Q280547S
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50031588
PNG
(CHEMBL3359181)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO
Show InChI InChI=1S/C16H23F3N2O5S2/c17-11-12(18)16(27(23,24)9-8-22)14(13(19)15(11)28(20,25)26)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,25,26)
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n/an/an/a<10n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 9 at pH7 and 25 degC by stopped-flow kinetic inhibition assay


J Med Chem 57: 9435-46 (2014)


Article DOI: 10.1021/jm501003k
BindingDB Entry DOI: 10.7270/Q280547S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50031588
PNG
(CHEMBL3359181)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO
Show InChI InChI=1S/C16H23F3N2O5S2/c17-11-12(18)16(27(23,24)9-8-22)14(13(19)15(11)28(20,25)26)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,25,26)
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n/an/an/a<5n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Inhibition of chimeric carbonic anhydrase 9 (unknown origin) expressing with full length CA2 (1 to 260) at pH7 and 25 degC by stopped-flow kinetic in...


J Med Chem 57: 9435-46 (2014)


Article DOI: 10.1021/jm501003k
BindingDB Entry DOI: 10.7270/Q280547S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50031588
PNG
(CHEMBL3359181)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO
Show InChI InChI=1S/C16H23F3N2O5S2/c17-11-12(18)16(27(23,24)9-8-22)14(13(19)15(11)28(20,25)26)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,25,26)
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n/an/an/a<10n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 12 at pH7 and 25 degC by stopped-flow kinetic inhibition assay


J Med Chem 57: 9435-46 (2014)


Article DOI: 10.1021/jm501003k
BindingDB Entry DOI: 10.7270/Q280547S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 13 (CA XIII)


(Homo sapiens (Human))
BDBM50031588
PNG
(CHEMBL3359181)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO
Show InChI InChI=1S/C16H23F3N2O5S2/c17-11-12(18)16(27(23,24)9-8-22)14(13(19)15(11)28(20,25)26)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,25,26)
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n/an/an/a<10n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 13 at pH7 and 25 degC by stopped-flow kinetic inhibition assay


J Med Chem 57: 9435-46 (2014)


Article DOI: 10.1021/jm501003k
BindingDB Entry DOI: 10.7270/Q280547S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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