Compile Data Set for Download or QSAR

PubMed code 25358084

Found 143 hits of Enzyme Inhibition Constant Data   

TargetCarbonic anhydrase 12(Homo sapiens (Human))
Vilnius University

Curated by ChEMBL
LigandPNGBDBM50031588(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)
Affinity DataKd:  6.70nMAssay 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...More data for this Ligand-Target Pair
TargetCarbonic anhydrase 9(Homo sapiens (Human))
Vilnius University

Curated by ChEMBL
LigandPNGBDBM50031588(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)
Affinity DataKd:  7.30nMAssay 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...More data for this Ligand-Target Pair
TargetCarbonic anhydrase 12(Homo sapiens (Human))
Vilnius University

Curated by ChEMBL
LigandPNGBDBM50031588(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)
Affinity DataKd:  20nMAssay Description:Inhibition of human carbonic anhydrase 12 at pH7 and 37 degC by isothermal titration calorimetryMore data for this Ligand-Target Pair
TargetCarbonic anhydrase 13(Homo sapiens (Human))
Vilnius University

Curated by ChEMBL
LigandPNGBDBM50031588(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)
Affinity DataKd:  42nMAssay Description:Inhibition of human carbonic anhydrase 13 at pH7 and 37 degC by isothermal titration calorimetryMore data for this Ligand-Target Pair
TargetCarbonic anhydrase 13(Homo sapiens (Human))
Vilnius University

Curated by ChEMBL
LigandPNGBDBM50031588(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)
Affinity DataKd: <10nMAssay Description:Inhibition of human carbonic anhydrase 13 at pH7 and 25 degC by stopped-flow kinetic inhibition assayMore data for this Ligand-Target Pair
TargetCarbonic anhydrase 5A, mitochondrial(Homo sapiens (Human))
Vilnius University

Curated by ChEMBL
LigandPNGBDBM50031589(CHEMBL3359179)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1NC1CCCCCCC1
Show InChI InChI=1S/C16H23F3N2O3S2/c17-11-12(18)16(26(20,23)24)14(13(19)15(11)25-9-8-22)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,23,24)
Affinity DataKd:  3.30E+3nMAssay Description:Inhibition of human carbonic anhydrase 5A at pH7 and 37 degC by fluorescent thermal shift assayMore data for this Ligand-Target Pair
TargetCarbonic anhydrase 13(Homo sapiens (Human))
Vilnius University

Curated by ChEMBL
LigandPNGBDBM50031589(CHEMBL3359179)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1NC1CCCCCCC1
Show InChI InChI=1S/C16H23F3N2O3S2/c17-11-12(18)16(26(20,23)24)14(13(19)15(11)25-9-8-22)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,23,24)
Affinity DataKd:  420nMAssay Description:Inhibition of human carbonic anhydrase 13 at pH7 and 37 degC by isothermal titration calorimetryMore data for this Ligand-Target Pair
TargetCarbonic anhydrase 4(Homo sapiens (Human))
Vilnius University

Curated by ChEMBL
LigandPNGBDBM50031587(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)
Affinity DataKd: >2.00E+5nMAssay Description:Inhibition of human carbonic anhydrase 4 at pH7 and 37 degC by fluorescent thermal shift assayMore data for this Ligand-Target Pair
TargetCarbonic anhydrase 2(Homo sapiens (Human))
Vilnius University

Curated by ChEMBL
LigandPNGBDBM50429899(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)
Affinity DataKd: <10nMAssay Description:Inhibition of human carbonic anhydrase 2 at pH7 and 37 degC by isothermal titration calorimetryMore data for this Ligand-Target Pair
TargetCarbonic anhydrase 12(Homo sapiens (Human))
Vilnius University

Curated by ChEMBL
LigandPNGBDBM50429899(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)
Affinity DataKd:  110nMAssay Description:Inhibition of human carbonic anhydrase 12 at pH7 and 25 degC by stopped-flow kinetic inhibition assayMore data for this Ligand-Target Pair
TargetCarbonic anhydrase 2(Homo sapiens (Human))
Vilnius University

Curated by ChEMBL
LigandPNGBDBM10880(AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...)
Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
Affinity DataKd:  38nMAssay Description:Inhibition of human carbonic anhydrase 2 at pH7 and 37 degC by fluorescent thermal shift assayMore data for this Ligand-Target Pair
TargetCarbonic anhydrase 5A, mitochondrial(Homo sapiens (Human))
Vilnius University

Curated by ChEMBL
LigandPNGBDBM10880(AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...)
Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
Affinity DataKd:  1.00E+3nMAssay Description:Inhibition of human carbonic anhydrase 5A at pH7 and 37 degC by fluorescent thermal shift assayMore data for this Ligand-Target Pair
TargetCarbonic anhydrase 6(Homo sapiens (Human))
Vilnius University

Curated by ChEMBL
LigandPNGBDBM10880(AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...)
Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
Affinity DataKd:  310nMAssay Description:Inhibition of human carbonic anhydrase 6 at pH7 and 37 degC by fluorescent thermal shift assayMore data for this Ligand-Target Pair
TargetCarbonic anhydrase 12(Homo sapiens (Human))
Vilnius University

Curated by ChEMBL
LigandPNGBDBM10880(AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...)
Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
Affinity DataKd:  130nMAssay Description:Inhibition of human carbonic anhydrase 12 at pH7 and 37 degC by fluorescent thermal shift assayMore data for this Ligand-Target Pair
TargetCarbonic anhydrase 13(Homo sapiens (Human))
Vilnius University

Curated by ChEMBL
LigandPNGBDBM10880(AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...)
Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
Affinity DataKd:  50nMAssay Description:Inhibition of human carbonic anhydrase 13 at pH7 and 37 degC by fluorescent thermal shift assayMore data for this Ligand-Target Pair
TargetCarbonic anhydrase 9(Homo sapiens (Human))
Vilnius University

Curated by ChEMBL
LigandPNGBDBM10880(AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...)
Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
Affinity DataKd:  22nMAssay Description:Inhibition of human carbonic anhydrase 9 at pH7 and 37 degC by isothermal titration calorimetryMore data for this Ligand-Target Pair
TargetCarbonic anhydrase 13(Homo sapiens (Human))
Vilnius University

Curated by ChEMBL
LigandPNGBDBM10880(AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...)
Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
Affinity DataKd:  60nMAssay Description:Inhibition of human carbonic anhydrase 13 at pH7 and 37 degC by isothermal titration calorimetryMore data for this Ligand-Target Pair
TargetCarbonic anhydrase 2(Homo sapiens (Human))
Vilnius University

Curated by ChEMBL
LigandPNGBDBM50031588(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)
Affinity DataKd:  60nMAssay Description:Inhibition of human carbonic anhydrase 2 at pH7 and 37 degC by fluorescent thermal shift assayMore data for this Ligand-Target Pair
TargetCarbonic anhydrase 9(Homo sapiens (Human))
Vilnius University

Curated by ChEMBL
LigandPNGBDBM50031588(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)
Affinity DataKd: <5nMAssay 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...More data for this Ligand-Target Pair
TargetCarbonic anhydrase 12(Homo sapiens (Human))
Vilnius University

Curated by ChEMBL
LigandPNGBDBM50031588(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)
Affinity DataKd: <10nMAssay Description:Inhibition of human carbonic anhydrase 12 at pH7 and 25 degC by stopped-flow kinetic inhibition assayMore data for this Ligand-Target Pair
TargetCarbonic anhydrase 2(Homo sapiens (Human))
Vilnius University

Curated by ChEMBL
LigandPNGBDBM50429899(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)
Affinity DataKd:  6.70nMAssay Description:Inhibition of human carbonic anhydrase 2 at pH7 and 37 degC by fluorescent thermal shift assayMore data for this Ligand-Target Pair
TargetCarbonic anhydrase 1(Homo sapiens (Human))
Vilnius University

Curated by ChEMBL
LigandPNGBDBM50429899(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)
Affinity DataKd: <10nMAssay Description:Inhibition of human carbonic anhydrase 1 at pH7 and 37 degC by isothermal titration calorimetryMore data for this Ligand-Target Pair
TargetCarbonic anhydrase 4(Homo sapiens (Human))
Vilnius University

Curated by ChEMBL
LigandPNGBDBM50031589(CHEMBL3359179)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1NC1CCCCCCC1
Show InChI InChI=1S/C16H23F3N2O3S2/c17-11-12(18)16(26(20,23)24)14(13(19)15(11)25-9-8-22)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,23,24)
Affinity DataKd:  1.70E+3nMAssay Description:Inhibition of human carbonic anhydrase 4 at pH7 and 37 degC by fluorescent thermal shift assayMore data for this Ligand-Target Pair
TargetCarbonic anhydrase 13(Homo sapiens (Human))
Vilnius University

Curated by ChEMBL
LigandPNGBDBM50031589(CHEMBL3359179)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1NC1CCCCCCC1
Show InChI InChI=1S/C16H23F3N2O3S2/c17-11-12(18)16(26(20,23)24)14(13(19)15(11)25-9-8-22)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,23,24)
Affinity DataKd:  140nMAssay Description:Inhibition of human carbonic anhydrase 13 at pH7 and 37 degC by fluorescent thermal shift assayMore data for this Ligand-Target Pair
TargetCarbonic anhydrase 2(Homo sapiens (Human))
Vilnius University

Curated by ChEMBL
LigandPNGBDBM50031589(CHEMBL3359179)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1NC1CCCCCCC1
Show InChI InChI=1S/C16H23F3N2O3S2/c17-11-12(18)16(26(20,23)24)14(13(19)15(11)25-9-8-22)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,23,24)
Affinity DataKd:  730nMAssay Description:Inhibition of human carbonic anhydrase 2 at pH7 and 37 degC by isothermal titration calorimetryMore data for this Ligand-Target Pair
TargetCarbonic anhydrase 2(Homo sapiens (Human))
Vilnius University

Curated by ChEMBL
LigandPNGBDBM50031589(CHEMBL3359179)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1NC1CCCCCCC1
Show InChI InChI=1S/C16H23F3N2O3S2/c17-11-12(18)16(26(20,23)24)14(13(19)15(11)25-9-8-22)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,23,24)
Affinity DataKd:  910nMAssay Description:Inhibition of human carbonic anhydrase 2 at pH7 and 25 degC by stopped-flow kinetic inhibition assayMore data for this Ligand-Target Pair
TargetCarbonic anhydrase 5B, mitochondrial(Homo sapiens (Human))
Vilnius University

Curated by ChEMBL
LigandPNGBDBM50031587(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)
Affinity DataKd: >2.00E+5nMAssay Description:Inhibition of human carbonic anhydrase 5B at pH7 and 37 degC by fluorescent thermal shift assayMore data for this Ligand-Target Pair
TargetCarbonic anhydrase 6(Homo sapiens (Human))
Vilnius University

Curated by ChEMBL
LigandPNGBDBM50031587(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)
Affinity DataKd: >2.00E+5nMAssay Description:Inhibition of human carbonic anhydrase 6 at pH7 and 37 degC by fluorescent thermal shift assayMore data for this Ligand-Target Pair
TargetCarbonic anhydrase 12(Homo sapiens (Human))
Vilnius University

Curated by ChEMBL
LigandPNGBDBM50429900(CHEMBL2333417)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(F)c1F)S(=O)(=O)CCO
Show InChI InChI=1S/C8H7F4NO5S2/c9-3-5(11)8(20(13,17)18)6(12)4(10)7(3)19(15,16)2-1-14/h14H,1-2H2,(H2,13,17,18)
Affinity DataKd:  250nMAssay 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...More data for this Ligand-Target Pair
TargetCarbonic anhydrase 9(Homo sapiens (Human))
Vilnius University

Curated by ChEMBL
LigandPNGBDBM50429900(CHEMBL2333417)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(F)c1F)S(=O)(=O)CCO
Show InChI InChI=1S/C8H7F4NO5S2/c9-3-5(11)8(20(13,17)18)6(12)4(10)7(3)19(15,16)2-1-14/h14H,1-2H2,(H2,13,17,18)
Affinity DataKd:  51nMAssay Description:Inhibition of human carbonic anhydrase 9 at pH7 and 37 degC by isothermal titration calorimetryMore data for this Ligand-Target Pair
TargetCarbonic anhydrase 12(Homo sapiens (Human))
Vilnius University

Curated by ChEMBL
LigandPNGBDBM10880(AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...)
Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
Affinity DataKd:  130nMAssay Description:Inhibition of human carbonic anhydrase 12 at pH7 and 37 degC by isothermal titration calorimetryMore data for this Ligand-Target Pair
TargetCarbonic anhydrase 13(Homo sapiens (Human))
Vilnius University

Curated by ChEMBL
LigandPNGBDBM50031587(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)
Affinity DataKd:  1.70E+3nMAssay Description:Inhibition of human carbonic anhydrase 13 at pH7 and 37 degC by fluorescent thermal shift assayMore data for this Ligand-Target Pair
TargetCarbonic anhydrase 1(Homo sapiens (Human))
Vilnius University

Curated by ChEMBL
LigandPNGBDBM50031588(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)
Affinity DataKd:  710nMAssay Description:Inhibition of human carbonic anhydrase 1 at pH7 and 37 degC by fluorescent thermal shift assayMore data for this Ligand-Target Pair
TargetCarbonic anhydrase 3(Homo sapiens (Human))
Vilnius University

Curated by ChEMBL
LigandPNGBDBM50031588(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)
Affinity DataKd:  4.00E+4nMAssay Description:Inhibition of human carbonic anhydrase 3 at pH7 and 37 degC by fluorescent thermal shift assayMore data for this Ligand-Target Pair
TargetCarbonic anhydrase 9(Homo sapiens (Human))
Vilnius University

Curated by ChEMBL
LigandPNGBDBM50031588(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)
Affinity DataKd: <10nMAssay Description:Inhibition of human carbonic anhydrase 9 at pH7 and 37 degC by isothermal titration calorimetryMore data for this Ligand-Target Pair
TargetCarbonic anhydrase 5A, mitochondrial(Homo sapiens (Human))
Vilnius University

Curated by ChEMBL
LigandPNGBDBM50429899(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)
Affinity DataKd:  330nMAssay Description:Inhibition of human carbonic anhydrase 5A at pH7 and 37 degC by fluorescent thermal shift assayMore data for this Ligand-Target Pair
TargetCarbonic anhydrase 5B, mitochondrial(Homo sapiens (Human))
Vilnius University

Curated by ChEMBL
LigandPNGBDBM50429899(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)
Affinity DataKd:  1.30nMAssay Description:Inhibition of human carbonic anhydrase 5B at pH7 and 37 degC by fluorescent thermal shift assayMore data for this Ligand-Target Pair
TargetCarbonic anhydrase 6(Homo sapiens (Human))
Vilnius University

Curated by ChEMBL
LigandPNGBDBM50429899(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)
Affinity DataKd:  200nMAssay Description:Inhibition of human carbonic anhydrase 6 at pH7 and 37 degC by fluorescent thermal shift assayMore data for this Ligand-Target Pair
TargetCarbonic anhydrase 9(Homo sapiens (Human))
Vilnius University

Curated by ChEMBL
LigandPNGBDBM50429899(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)
Affinity DataKd:  63nMAssay 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...More data for this Ligand-Target Pair
TargetCarbonic anhydrase 12(Homo sapiens (Human))
Vilnius University

Curated by ChEMBL
LigandPNGBDBM50429899(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)
Affinity DataKd:  220nMAssay Description:Inhibition of human carbonic anhydrase 12 at pH7 and 37 degC by fluorescent thermal shift assayMore data for this Ligand-Target Pair
TargetCarbonic anhydrase 1(Homo sapiens (Human))
Vilnius University

Curated by ChEMBL
LigandPNGBDBM50031589(CHEMBL3359179)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1NC1CCCCCCC1
Show InChI InChI=1S/C16H23F3N2O3S2/c17-11-12(18)16(26(20,23)24)14(13(19)15(11)25-9-8-22)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,23,24)
Affinity DataKd:  5.00E+4nMAssay Description:Inhibition of human carbonic anhydrase 1 at pH7 and 37 degC by fluorescent thermal shift assayMore data for this Ligand-Target Pair
TargetCarbonic anhydrase 5B, mitochondrial(Homo sapiens (Human))
Vilnius University

Curated by ChEMBL
LigandPNGBDBM50031589(CHEMBL3359179)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1NC1CCCCCCC1
Show InChI InChI=1S/C16H23F3N2O3S2/c17-11-12(18)16(26(20,23)24)14(13(19)15(11)25-9-8-22)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,23,24)
Affinity DataKd:  210nMAssay Description:Inhibition of human carbonic anhydrase 5B at pH7 and 37 degC by fluorescent thermal shift assayMore data for this Ligand-Target Pair
TargetCarbonic anhydrase 14(Homo sapiens (Human))
Vilnius University

Curated by ChEMBL
LigandPNGBDBM50031589(CHEMBL3359179)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1NC1CCCCCCC1
Show InChI InChI=1S/C16H23F3N2O3S2/c17-11-12(18)16(26(20,23)24)14(13(19)15(11)25-9-8-22)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,23,24)
Affinity DataKd:  26nMAssay Description:Inhibition of human carbonic anhydrase 14 at pH7 and 37 degC by fluorescent thermal shift assayMore data for this Ligand-Target Pair
TargetCarbonic anhydrase 1(Homo sapiens (Human))
Vilnius University

Curated by ChEMBL
LigandPNGBDBM50031589(CHEMBL3359179)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1NC1CCCCCCC1
Show InChI InChI=1S/C16H23F3N2O3S2/c17-11-12(18)16(26(20,23)24)14(13(19)15(11)25-9-8-22)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,23,24)
Affinity DataKd: >1.00E+4nMAssay Description:Inhibition of human carbonic anhydrase 1 at pH7 and 37 degC by isothermal titration calorimetryMore data for this Ligand-Target Pair
TargetCarbonic anhydrase 7(Homo sapiens (Human))
Vilnius University

Curated by ChEMBL
LigandPNGBDBM50031589(CHEMBL3359179)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1NC1CCCCCCC1
Show InChI InChI=1S/C16H23F3N2O3S2/c17-11-12(18)16(26(20,23)24)14(13(19)15(11)25-9-8-22)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,23,24)
Affinity DataKd:  1.00E+3nMAssay Description:Inhibition of human carbonic anhydrase 7 at pH7 and 37 degC by isothermal titration calorimetryMore data for this Ligand-Target Pair
TargetCarbonic anhydrase 9(Homo sapiens (Human))
Vilnius University

Curated by ChEMBL
LigandPNGBDBM50031589(CHEMBL3359179)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1NC1CCCCCCC1
Show InChI InChI=1S/C16H23F3N2O3S2/c17-11-12(18)16(26(20,23)24)14(13(19)15(11)25-9-8-22)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,23,24)
Affinity DataKd:  15nMAssay Description:Inhibition of human carbonic anhydrase 9 at pH7 and 37 degC by isothermal titration calorimetryMore data for this Ligand-Target Pair
TargetCarbonic anhydrase 13(Homo sapiens (Human))
Vilnius University

Curated by ChEMBL
LigandPNGBDBM50031589(CHEMBL3359179)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1NC1CCCCCCC1
Show InChI InChI=1S/C16H23F3N2O3S2/c17-11-12(18)16(26(20,23)24)14(13(19)15(11)25-9-8-22)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,23,24)
Affinity DataKd:  130nMAssay Description:Inhibition of human carbonic anhydrase 13 at pH7 and 25 degC by stopped-flow kinetic inhibition assayMore data for this Ligand-Target Pair
TargetCarbonic anhydrase 3(Homo sapiens (Human))
Vilnius University

Curated by ChEMBL
LigandPNGBDBM50031587(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)
Affinity DataKd: >2.00E+5nMAssay Description:Inhibition of human carbonic anhydrase 3 at pH7 and 37 degC by fluorescent thermal shift assayMore data for this Ligand-Target Pair
TargetCarbonic anhydrase 7(Homo sapiens (Human))
Vilnius University

Curated by ChEMBL
LigandPNGBDBM50031587(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)
Affinity DataKd: >2.00E+5nMAssay Description:Inhibition of human carbonic anhydrase 7 at pH7 and 37 degC by fluorescent thermal shift assayMore data for this Ligand-Target Pair
TargetCarbonic anhydrase 9(Homo sapiens (Human))
Vilnius University

Curated by ChEMBL
LigandPNGBDBM50429899(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)
Affinity DataKd:  25nMAssay Description:Inhibition of human carbonic anhydrase 9 at pH7 and 25 degC by stopped-flow kinetic inhibition assayMore data for this Ligand-Target Pair
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