Compile Data Set for Download or QSAR
Found 2525 with Last Name = 'mckenna' and Initial = 'r'
TargetDimer of Gag-Pol polyprotein [482-580,I502K,I528M,T553A](Human immunodeficiency virus type 1)
Johnson & Johnson Pharmaceutical

LigandPNGBDBM578((2S)-N-[(2S,4S,5S)-5-[2-(2,6-dimethylphenoxy)aceta...)
Show SMILES CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C)Cc1ccccc1
Show InChI InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1
Affinity DataKi:  0.0190nM ΔG°:  -63.7kJ/molepH: 4.7 T: 2°CAssay Description:The inhibition constants Ki were determined by monitoring the inhibition of hydrolysis of the chromogenic substrate using a Hewlett-Packard 8452A spe...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
University of Florida College of Medicine

LigandPNGBDBM580((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...)
Show SMILES Cc1ccccc1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1C
Show InChI InChI=1S/C32H37N3O5S/c1-20-11-8-9-14-23(20)18-33-30(39)28-32(3,4)41-19-35(28)31(40)27(37)25(17-22-12-6-5-7-13-22)34-29(38)24-15-10-16-26(36)21(24)2/h5-16,25,27-28,36-37H,17-19H2,1-4H3,(H,33,39)(H,34,38)/t25-,27-,28+/m0/s1
Affinity DataKi:  0.0210nM ΔG°:  -63.4kJ/molepH: 4.7 T: 2°CAssay Description:The inhibition constants Ki were determined by monitoring the inhibition of hydrolysis of the chromogenic substrate using a Hewlett-Packard 8452A spe...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587,K509R,V521I,L522F,M525I,L552P,A560V,V571A,L579M](Human immunodeficiency virus type 1)
University of Florida College of Medicine

LigandPNGBDBM580((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...)
Show SMILES Cc1ccccc1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1C
Show InChI InChI=1S/C32H37N3O5S/c1-20-11-8-9-14-23(20)18-33-30(39)28-32(3,4)41-19-35(28)31(40)27(37)25(17-22-12-6-5-7-13-22)34-29(38)24-15-10-16-26(36)21(24)2/h5-16,25,27-28,36-37H,17-19H2,1-4H3,(H,33,39)(H,34,38)/t25-,27-,28+/m0/s1
Affinity DataKi:  0.0400nM ΔG°:  -61.7kJ/molepH: 4.7 T: 2°CAssay Description:The inhibition constants Ki were determined by monitoring the inhibition of hydrolysis of the chromogenic substrate using a Hewlett-Packard 8452A spe...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [501-599](Human immunodeficiency virus type 1)
Johnson & Johnson Pharmaceutical

LigandPNGBDBM578((2S)-N-[(2S,4S,5S)-5-[2-(2,6-dimethylphenoxy)aceta...)
Show SMILES CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C)Cc1ccccc1
Show InChI InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1
Affinity DataKi:  0.0500nM ΔG°:  -61.2kJ/molepH: 4.7 T: 2°CAssay Description:The inhibition constants Ki were determined by monitoring the inhibition of hydrolysis of the chromogenic substrate using a Hewlett-Packard 8452A spe...More data for this Ligand-Target Pair
TargetCarbonic anhydrase 9(Homo sapiens (Human))
Universit£ degli Studi di Firenze

Curated by ChEMBL
LigandPNGBDBM50153971(4-(4,6-Dichloro-[1,3,5]triazin-2-ylamino)-benzenes...)
Show SMILES NS(=O)(=O)c1ccc(Nc2nc(Cl)nc(Cl)n2)cc1
Show InChI InChI=1S/C9H7Cl2N5O2S/c10-7-14-8(11)16-9(15-7)13-5-1-3-6(4-2-5)19(12,17)18/h1-4H,(H2,12,17,18)(H,13,14,15,16)
Affinity DataKi:  0.150nMAssay Description:Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration methodMore data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [501-599](Human immunodeficiency virus type 1)
Johnson & Johnson Pharmaceutical

LigandPNGBDBM577((3S)-oxolan-3-yl N-[(2S,3R)-4-[(4-aminobenzene)(2-...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1
Affinity DataKi:  0.170nM ΔG°:  -58.0kJ/molepH: 4.7 T: 2°CAssay Description:The inhibition constants Ki were determined by monitoring the inhibition of hydrolysis of the chromogenic substrate using a Hewlett-Packard 8452A spe...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587,K509R,V521I,L522F,M525I,I543V,L552P,A560V,V571A,L579M](Human immunodeficiency virus type 1)
University of Florida College of Medicine

LigandPNGBDBM580((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...)
Show SMILES Cc1ccccc1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1C
Show InChI InChI=1S/C32H37N3O5S/c1-20-11-8-9-14-23(20)18-33-30(39)28-32(3,4)41-19-35(28)31(40)27(37)25(17-22-12-6-5-7-13-22)34-29(38)24-15-10-16-26(36)21(24)2/h5-16,25,27-28,36-37H,17-19H2,1-4H3,(H,33,39)(H,34,38)/t25-,27-,28+/m0/s1
Affinity DataKi:  0.190nM ΔG°:  -57.7kJ/molepH: 4.7 T: 2°CAssay Description:The inhibition constants Ki were determined by monitoring the inhibition of hydrolysis of the chromogenic substrate using a Hewlett-Packard 8452A spe...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [501-599,V583F](Human immunodeficiency virus type 1)
Johnson & Johnson Pharmaceutical

LigandPNGBDBM578((2S)-N-[(2S,4S,5S)-5-[2-(2,6-dimethylphenoxy)aceta...)
Show SMILES CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C)Cc1ccccc1
Show InChI InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1
Affinity DataKi:  0.200nM ΔG°:  -57.6kJ/molepH: 4.7 T: 2°CAssay Description:The inhibition constants Ki were determined by monitoring the inhibition of hydrolysis of the chromogenic substrate using a Hewlett-Packard 8452A spe...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [482-580,I502K,I528M,T553A](Human immunodeficiency virus type 1)
Johnson & Johnson Pharmaceutical

LigandPNGBDBM520(1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[...)
Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1
Show InChI InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1
Affinity DataKi:  0.200nM ΔG°:  -57.6kJ/molepH: 4.7 T: 2°CAssay Description:The inhibition constants Ki were determined by monitoring the inhibition of hydrolysis of the chromogenic substrate using a Hewlett-Packard 8452A spe...More data for this Ligand-Target Pair
TargetCarbonic anhydrase 2 [A65S,N67Q,E69T,I91L,F131V,K170E,L204A](Homo sapiens (Human))
University of Florida

LigandPNGBDBM210938(4-(3-quinolinyl)-benzenesulfonamide (4p))
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1cnc2ccccc2c1
Show InChI InChI=1S/C15H12N2O2S/c16-20(18,19)14-7-5-11(6-8-14)13-9-12-3-1-2-4-15(12)17-10-13/h1-10H,(H2,16,18,19)
Affinity DataKi:  0.200nMAssay Description:CA-catalyzed CO2 hydration activity methods were published previously by Cornelio et al. as part of a larger series of benzenesulfonamide-based inhib...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetCarbonic anhydrase 2 [A65S,N67Q,E69T,I91L,F131V,K170E,L204A](Homo sapiens (Human))
University of Florida

LigandPNGBDBM210935(4-(phenyl)-bezenesulfonamide (4a))
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C12H11NO2S/c13-16(14,15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H2,13,14,15)
Affinity DataKi:  0.200nMAssay Description:CA-catalyzed CO2 hydration activity methods were published previously by Cornelio et al. as part of a larger series of benzenesulfonamide-based inhib...More data for this Ligand-Target Pair
TargetBeta-2 adrenergic receptor(Homo sapiens (Human))
University of Florence

Curated by ChEMBL
LigandPNGBDBM50292219((-)-3-morpholino-4-(3-tert-butylamino-2-hydroxypro...)
Show SMILES CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1
Show InChI InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/t10-/m0/s1
Affinity DataKi:  0.209nMAssay Description:Displacement of [3H]-CGP12177 from human beta2 ADR expressed in HEK293T cell membrane after 90 mins by scintillation countingMore data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [482-580,I502K,I528M,T553A](Human immunodeficiency virus type 1)
Johnson & Johnson Pharmaceutical

LigandPNGBDBM13934(Atazanavir | BMS 232632 | CGP 73547 | CHEMBL1163 |...)
Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
Show InChI InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1
Affinity DataKi:  0.240nM ΔG°:  -57.1kJ/molepH: 4.7 T: 2°CAssay Description:The inhibition constants Ki were determined by monitoring the inhibition of hydrolysis of the chromogenic substrate using a Hewlett-Packard 8452A spe...More data for this Ligand-Target Pair
TargetCarbonic anhydrase 7(Homo sapiens (Human))
University of Florida

Curated by ChEMBL
LigandPNGBDBM50562972(CHEMBL4799997)
Show SMILES NS(=O)(=O)c1ccc(cc1)N1CCN(C1=O)c1ccc(F)cc1F
Show InChI InChI=1S/C15H13F2N3O3S/c16-10-1-6-14(13(17)9-10)20-8-7-19(15(20)21)11-2-4-12(5-3-11)24(18,22)23/h1-6,9H,7-8H2,(H2,18,22,23)
Affinity DataKi:  0.25nMAssay Description:Inhibition of human CAH7 expressed in Escherichia coli BL21 (DE3) by stopped flow CO2 hydration assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCarbonic anhydrase 2(Homo sapiens (Human))
University of Florida

Curated by ChEMBL
LigandPNGBDBM11625(2-N-(4-amino-3-chloro-5-fluorobenzene)-1,3,4-thiad...)
Show SMILES Nc1c(F)cc(cc1Cl)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C8H7ClFN5O4S3/c9-4-1-3(2-5(10)6(4)11)22(18,19)15-7-13-14-8(20-7)21(12,16)17/h1-2H,11H2,(H,13,15)(H2,12,16,17)
Affinity DataKi:  0.300nMAssay Description:Inhibition of human recombinant carbonic anhydrase 2 after 15 mins by stopped-flow CO2 hydration assayMore data for this Ligand-Target Pair
TargetCarbonic anhydrase 12(Homo sapiens (Human))
Universit£ degli Studi di Firenze

Curated by ChEMBL
LigandPNGBDBM50153971(4-(4,6-Dichloro-[1,3,5]triazin-2-ylamino)-benzenes...)
Show SMILES NS(=O)(=O)c1ccc(Nc2nc(Cl)nc(Cl)n2)cc1
Show InChI InChI=1S/C9H7Cl2N5O2S/c10-7-14-8(11)16-9(15-7)13-5-1-3-6(4-2-5)19(12,17)18/h1-4H,(H2,12,17,18)(H,13,14,15,16)
Affinity DataKi:  0.350nMAssay Description:Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration methodMore data for this Ligand-Target Pair
TargetCarbonic anhydrase 4(Homo sapiens (Human))
University of Florida

Curated by ChEMBL
LigandPNGBDBM50547697(CHEMBL4739913)
Show SMILES NS(=O)(=O)c1nnc(NC(=O)C2CCCCC2)s1
Show InChI InChI=1S/C9H14N4O3S2/c10-18(15,16)9-13-12-8(17-9)11-7(14)6-4-2-1-3-5-6/h6H,1-5H2,(H2,10,15,16)(H,11,12,14)
Affinity DataKi:  0.360nMAssay Description:Inhibition of recombinant human CA4 expressed in Escherichia coli BL21 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration as...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetCarbonic anhydrase 4(Homo sapiens (Human))
University of Florida

Curated by ChEMBL
LigandPNGBDBM50331834(5-butyramido-2-sulfamoyl-1,3,4-thiadiazole | CHEMB...)
Show SMILES CCCC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C6H10N4O3S2/c1-2-3-4(11)8-5-9-10-6(14-5)15(7,12)13/h2-3H2,1H3,(H2,7,12,13)(H,8,9,11)
Affinity DataKi:  0.370nMAssay Description:Inhibition of recombinant human CA4 expressed in Escherichia coli BL21 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration as...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [482-580,I502K,I528M,T553A](Human immunodeficiency virus type 1)
Johnson & Johnson Pharmaceutical

LigandPNGBDBM577((3S)-oxolan-3-yl N-[(2S,3R)-4-[(4-aminobenzene)(2-...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1
Affinity DataKi:  0.400nM ΔG°:  -55.8kJ/molepH: 4.7 T: 2°CAssay Description:The inhibition constants Ki were determined by monitoring the inhibition of hydrolysis of the chromogenic substrate using a Hewlett-Packard 8452A spe...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [482-580,I502K,I528M,T553A,V564F](Human immunodeficiency virus type 1)
Johnson & Johnson Pharmaceutical

LigandPNGBDBM519((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
Show InChI InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1
Affinity DataKi:  0.430nMAssay Description:The inhibition constants Ki were determined by monitoring the inhibition of hydrolysis of the chromogenic substrate using a Hewlett-Packard 8452A spe...More data for this Ligand-Target Pair
TargetCarbonic anhydrase 4(Homo sapiens (Human))
University of Florida

Curated by ChEMBL
LigandPNGBDBM16668(2,2-dimethyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)...)
Show SMILES CC(C)(C)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C7H12N4O3S2/c1-7(2,3)4(12)9-5-10-11-6(15-5)16(8,13)14/h1-3H3,(H2,8,13,14)(H,9,10,12)
Affinity DataKi:  0.430nMAssay Description:Inhibition of recombinant human CA4 expressed in Escherichia coli BL21 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration as...More data for this Ligand-Target Pair
TargetCarbonic anhydrase 4(Homo sapiens (Human))
University of Florida

Curated by ChEMBL
LigandPNGBDBM50331835(5-(2-methyl-propylamido)-2-sulfamoyl-1,3,4-thiadia...)
Show SMILES CC(C)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C6H10N4O3S2/c1-3(2)4(11)8-5-9-10-6(14-5)15(7,12)13/h3H,1-2H3,(H2,7,12,13)(H,8,9,11)
Affinity DataKi:  0.440nMAssay Description:Inhibition of recombinant human CA4 expressed in Escherichia coli BL21 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration as...More data for this Ligand-Target Pair
TargetCarbonic anhydrase 9(Homo sapiens (Human))
Universit£ degli Studi di Firenze

Curated by ChEMBL
LigandPNGBDBM50564139(CHEMBL4785560)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1cc(Cn2cc(F)c(=O)[nH]c2=O)nn1
Show InChI InChI=1S/C13H11FN6O4S/c14-11-7-19(13(22)16-12(11)21)5-8-6-20(18-17-8)9-1-3-10(4-2-9)25(15,23)24/h1-4,6-7H,5H2,(H2,15,23,24)(H,16,21,22)
Affinity DataKi:  0.470nMAssay Description:Inhibition of recombinant human CA9 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetDimer of Gag-Pol polyprotein [482-580,I502K,I528M,T553A,V564F](Human immunodeficiency virus type 1)
Johnson & Johnson Pharmaceutical

LigandPNGBDBM578((2S)-N-[(2S,4S,5S)-5-[2-(2,6-dimethylphenoxy)aceta...)
Show SMILES CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C)Cc1ccccc1
Show InChI InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1
Affinity DataKi:  0.480nMAssay Description:The inhibition constants Ki were determined by monitoring the inhibition of hydrolysis of the chromogenic substrate using a Hewlett-Packard 8452A spe...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [501-599](Human immunodeficiency virus type 1)
Johnson & Johnson Pharmaceutical

LigandPNGBDBM13934(Atazanavir | BMS 232632 | CGP 73547 | CHEMBL1163 |...)
Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
Show InChI InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1
Affinity DataKi:  0.480nM ΔG°:  -55.3kJ/molepH: 4.7 T: 2°CAssay Description:The inhibition constants Ki were determined by monitoring the inhibition of hydrolysis of the chromogenic substrate using a Hewlett-Packard 8452A spe...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587,K509R,V521I,L522F,M525I,M535I,L552P,A560V,V571A,L579M](Human immunodeficiency virus type 1)
University of Florida College of Medicine

LigandPNGBDBM580((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...)
Show SMILES Cc1ccccc1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1C
Show InChI InChI=1S/C32H37N3O5S/c1-20-11-8-9-14-23(20)18-33-30(39)28-32(3,4)41-19-35(28)31(40)27(37)25(17-22-12-6-5-7-13-22)34-29(38)24-15-10-16-26(36)21(24)2/h5-16,25,27-28,36-37H,17-19H2,1-4H3,(H,33,39)(H,34,38)/t25-,27-,28+/m0/s1
Affinity DataKi:  0.5nM ΔG°:  -55.2kJ/molepH: 4.7 T: 2°CAssay Description:The inhibition constants Ki were determined by monitoring the inhibition of hydrolysis of the chromogenic substrate using a Hewlett-Packard 8452A spe...More data for this Ligand-Target Pair
TargetCarbonic anhydrase 9(Homo sapiens (Human))
Universit£ degli Studi di Firenze

Curated by ChEMBL
LigandPNGBDBM50334361(4-(3-(2-isopropylphenyl)ureido)benzenesulfonamide ...)
Show SMILES CC(C)c1ccccc1NC(=O)Nc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C16H19N3O3S/c1-11(2)14-5-3-4-6-15(14)19-16(20)18-12-7-9-13(10-8-12)23(17,21)22/h3-11H,1-2H3,(H2,17,21,22)(H2,18,19,20)
Affinity DataKi:  0.5nMAssay Description:Inhibition of human carbonic anhydrase 9 for 15 mins by stopped flow CO2 hydration assayMore data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [490-588,L523I,E525D,M526I,I544V,L553H,H559K,L579M](Human immunodeficiency virus type 1)
Johnson & Johnson Pharmaceutical

LigandPNGBDBM578((2S)-N-[(2S,4S,5S)-5-[2-(2,6-dimethylphenoxy)aceta...)
Show SMILES CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C)Cc1ccccc1
Show InChI InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1
Affinity DataKi:  0.5nMAssay Description:The inhibition constants Ki were determined by monitoring the inhibition of hydrolysis of the chromogenic substrate using a Hewlett-Packard 8452A spe...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [501-599,V583F](Human immunodeficiency virus type 1)
Johnson & Johnson Pharmaceutical

LigandPNGBDBM519((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
Show InChI InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1
Affinity DataKi:  0.520nM ΔG°:  -55.1kJ/molepH: 4.7 T: 2°CAssay Description:The inhibition constants Ki were determined by monitoring the inhibition of hydrolysis of the chromogenic substrate using a Hewlett-Packard 8452A spe...More data for this Ligand-Target Pair
TargetCarbonic anhydrase 2(Homo sapiens (Human))
University of Florida

Curated by ChEMBL
LigandPNGBDBM50331834(5-butyramido-2-sulfamoyl-1,3,4-thiadiazole | CHEMB...)
Show SMILES CCCC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C6H10N4O3S2/c1-2-3-4(11)8-5-9-10-6(14-5)15(7,12)13/h2-3H2,1H3,(H2,7,12,13)(H,8,9,11)
Affinity DataKi:  0.520nMAssay Description:Inhibition of recombinant human CA2 expressed in Escherichia coli BL21 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration as...More data for this Ligand-Target Pair
TargetCarbonic anhydrase 2(Homo sapiens (Human))
University of Florida

Curated by ChEMBL
LigandPNGBDBM50547697(CHEMBL4739913)
Show SMILES NS(=O)(=O)c1nnc(NC(=O)C2CCCCC2)s1
Show InChI InChI=1S/C9H14N4O3S2/c10-18(15,16)9-13-12-8(17-9)11-7(14)6-4-2-1-3-5-6/h6H,1-5H2,(H2,10,15,16)(H,11,12,14)
Affinity DataKi:  0.530nMAssay Description:Inhibition of recombinant human CA2 expressed in Escherichia coli BL21 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration as...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetDimer of Gag-Pol polyprotein [489-587,K509R,V521I,L522F,M525I,L552P,A560V,V571A,I573V,L579M](Human immunodeficiency virus type 1)
University of Florida College of Medicine

LigandPNGBDBM580((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...)
Show SMILES Cc1ccccc1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1C
Show InChI InChI=1S/C32H37N3O5S/c1-20-11-8-9-14-23(20)18-33-30(39)28-32(3,4)41-19-35(28)31(40)27(37)25(17-22-12-6-5-7-13-22)34-29(38)24-15-10-16-26(36)21(24)2/h5-16,25,27-28,36-37H,17-19H2,1-4H3,(H,33,39)(H,34,38)/t25-,27-,28+/m0/s1
Affinity DataKi:  0.550nMAssay Description:The inhibition constants Ki were determined by monitoring the inhibition of hydrolysis of the chromogenic substrate using a Hewlett-Packard 8452A spe...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [501-599,V583F](Human immunodeficiency virus type 1)
Johnson & Johnson Pharmaceutical

LigandPNGBDBM13934(Atazanavir | BMS 232632 | CGP 73547 | CHEMBL1163 |...)
Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
Show InChI InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1
Affinity DataKi:  0.560nM ΔG°:  -54.9kJ/molepH: 4.7 T: 2°CAssay Description:The inhibition constants Ki were determined by monitoring the inhibition of hydrolysis of the chromogenic substrate using a Hewlett-Packard 8452A spe...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [482-580,I502K,I528M,T553A,V564F](Human immunodeficiency virus type 1)
Johnson & Johnson Pharmaceutical

LigandPNGBDBM13934(Atazanavir | BMS 232632 | CGP 73547 | CHEMBL1163 |...)
Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
Show InChI InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1
Affinity DataKi:  0.570nMAssay Description:The inhibition constants Ki were determined by monitoring the inhibition of hydrolysis of the chromogenic substrate using a Hewlett-Packard 8452A spe...More data for this Ligand-Target Pair
TargetCarbonic anhydrase 2(Homo sapiens (Human))
University of Florida

Curated by ChEMBL
LigandPNGBDBM50564133(CHEMBL4786026)
Show SMILES NS(=O)(=O)c1ccc(CCN(Cc2ccccc2)C(=O)Cn2cc(F)c(=O)[nH]c2=O)cc1
Show InChI InChI=1S/C21H21FN4O5S/c22-18-13-26(21(29)24-20(18)28)14-19(27)25(12-16-4-2-1-3-5-16)11-10-15-6-8-17(9-7-15)32(23,30)31/h1-9,13H,10-12,14H2,(H2,23,30,31)(H,24,28,29)
Affinity DataKi:  0.590nMAssay Description:Inhibition of recombinant human CA2 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCarbonic anhydrase 2(Homo sapiens (Human))
University of Florida

Curated by ChEMBL
LigandPNGBDBM50331835(5-(2-methyl-propylamido)-2-sulfamoyl-1,3,4-thiadia...)
Show SMILES CC(C)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C6H10N4O3S2/c1-3(2)4(11)8-5-9-10-6(14-5)15(7,12)13/h3H,1-2H3,(H2,7,12,13)(H,8,9,11)
Affinity DataKi:  0.590nMAssay Description:Inhibition of recombinant human CA2 expressed in Escherichia coli BL21 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration as...More data for this Ligand-Target Pair
TargetCarbonic anhydrase 12(Homo sapiens (Human))
Universit£ degli Studi di Firenze

Curated by ChEMBL
LigandPNGBDBM50540944(CHEMBL4637053)
Show SMILES NCCCN(CCc1ccccc1)CC(=O)N(CCc1ccc(cc1)S(N)(=O)=O)Cc1ccc(F)cc1
Show InChI InChI=1S/C28H35FN4O3S/c29-26-11-7-25(8-12-26)21-33(20-16-24-9-13-27(14-10-24)37(31,35)36)28(34)22-32(18-4-17-30)19-15-23-5-2-1-3-6-23/h1-3,5-14H,4,15-22,30H2,(H2,31,35,36)
Affinity DataKi:  0.600nMAssay Description:Inhibition of human CA12 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysisMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetCarbonic anhydrase 12(Homo sapiens (Human))
Universit£ degli Studi di Firenze

Curated by ChEMBL
LigandPNGBDBM210937(4-(3-formylphenyl)-benzenesulfonamide (4e))
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1cccc(C=O)c1
Show InChI InChI=1S/C13H11NO3S/c14-18(16,17)13-6-4-11(5-7-13)12-3-1-2-10(8-12)9-15/h1-9H,(H2,14,16,17)
Affinity DataKi:  0.600nMAssay Description:CA-catalyzed CO2 hydration activity methods were published previously by Cornelio et al. as part of a larger series of benzenesulfonamide-based inhib...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetCarbonic anhydrase 2(Homo sapiens (Human))
University of Florida

Curated by ChEMBL
LigandPNGBDBM16668(2,2-dimethyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)...)
Show SMILES CC(C)(C)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C7H12N4O3S2/c1-7(2,3)4(12)9-5-10-11-6(15-5)16(8,13)14/h1-3H3,(H2,8,13,14)(H,9,10,12)
Affinity DataKi:  0.660nMAssay Description:Inhibition of recombinant human CA2 expressed in Escherichia coli BL21 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration as...More data for this Ligand-Target Pair
TargetCarbonic anhydrase 2(Homo sapiens (Human))
University of Florida

Curated by ChEMBL
LigandPNGBDBM50564139(CHEMBL4785560)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1cc(Cn2cc(F)c(=O)[nH]c2=O)nn1
Show InChI InChI=1S/C13H11FN6O4S/c14-11-7-19(13(22)16-12(11)21)5-8-6-20(18-17-8)9-1-3-10(4-2-9)25(15,23)24/h1-4,6-7H,5H2,(H2,15,23,24)(H,16,21,22)
Affinity DataKi:  0.670nMAssay Description:Inhibition of recombinant human CA2 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
University of Florida College of Medicine

LigandPNGBDBM520(1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[...)
Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1
Show InChI InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1
Affinity DataKi:  0.700nM ΔG°:  -54.4kJ/molepH: 4.7 T: 2°CAssay Description:The inhibition constants Ki were determined by monitoring the inhibition of hydrolysis of the chromogenic substrate using a Hewlett-Packard 8452A spe...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [501-599](Human immunodeficiency virus type 1)
Johnson & Johnson Pharmaceutical

LigandPNGBDBM520(1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[...)
Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1
Show InChI InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1
Affinity DataKi:  0.700nM ΔG°:  -54.4kJ/molepH: 4.7 T: 2°CAssay Description:The inhibition constants Ki were determined by monitoring the inhibition of hydrolysis of the chromogenic substrate using a Hewlett-Packard 8452A spe...More data for this Ligand-Target Pair
TargetCarbonic anhydrase 2(Homo sapiens (Human))
University of Florida

Curated by ChEMBL
LigandPNGBDBM50540941(CHEMBL4633228)
Show SMILES NS(=O)(=O)c1ccc(CCN(CC#N)C(=O)CN(CCC#N)CCc2ccccc2)cc1
Show InChI InChI=1S/C23H27N5O3S/c24-13-4-15-27(16-11-20-5-2-1-3-6-20)19-23(29)28(18-14-25)17-12-21-7-9-22(10-8-21)32(26,30)31/h1-3,5-10H,4,11-12,15-19H2,(H2,26,30,31)
Affinity DataKi:  0.700nMAssay Description:Inhibition of human CA2 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysisMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCarbonic anhydrase 13(Homo sapiens (Human))
University of Florida

Curated by ChEMBL
LigandPNGBDBM11625(2-N-(4-amino-3-chloro-5-fluorobenzene)-1,3,4-thiad...)
Show SMILES Nc1c(F)cc(cc1Cl)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C8H7ClFN5O4S3/c9-4-1-3(2-5(10)6(4)11)22(18,19)15-7-13-14-8(20-7)21(12,16)17/h1-2H,11H2,(H,13,15)(H2,12,16,17)
Affinity DataKi:  0.700nMAssay Description:Inhibition of human recombinant carbonic anhydrase 13 after 15 mins by stopped-flow CO2 hydration assayMore data for this Ligand-Target Pair
TargetCarbonic anhydrase 2(Homo sapiens (Human))
University of Florida

Curated by ChEMBL
LigandPNGBDBM50382706(Benzyldithiocarbamate sodium salt (I) | CHEMBL2023...)
Show SMILES [S-]C(=S)NCc1ccccc1
Show InChI InChI=1S/C8H9NS2/c10-8(11)9-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10,11)/p-1
Affinity DataKi:  0.700nMAssay Description:Inhibition of human CA2 pre-incubated for 15 mins by stopped-flow CO2 hydration methodMore data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [490-588,L523I,E525D,M526I,I544V,L553H,H559K,V572F,L579M](Human immunodeficiency virus type 1)
Johnson & Johnson Pharmaceutical

LigandPNGBDBM13934(Atazanavir | BMS 232632 | CGP 73547 | CHEMBL1163 |...)
Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
Show InChI InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1
Affinity DataKi:  0.700nMAssay Description:The inhibition constants Ki were determined by monitoring the inhibition of hydrolysis of the chromogenic substrate using a Hewlett-Packard 8452A spe...More data for this Ligand-Target Pair
TargetCarbonic anhydrase 2(Homo sapiens (Human))
University of Florida

Curated by ChEMBL
LigandPNGBDBM50564137(CHEMBL4796488)
Show SMILES NS(=O)(=O)c1ccc(CCN(Cc2ccc(cc2)C#N)C(=O)Cn2cc(F)c(=O)[nH]c2=O)cc1
Show InChI InChI=1S/C22H20FN5O5S/c23-19-13-28(22(31)26-21(19)30)14-20(29)27(12-17-3-1-16(11-24)2-4-17)10-9-15-5-7-18(8-6-15)34(25,32)33/h1-8,13H,9-10,12,14H2,(H2,25,32,33)(H,26,30,31)
Affinity DataKi:  0.710nMAssay Description:Inhibition of recombinant human CA2 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCarbonic anhydrase 12(Homo sapiens (Human))
Universit£ degli Studi di Firenze

Curated by ChEMBL
LigandPNGBDBM50066126(CHEMBL3402966)
Show SMILES NS(=O)(=O)c1ccc(OCc2ccc(cc2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C13H12N2O5S/c14-21(18,19)13-7-5-12(6-8-13)20-9-10-1-3-11(4-2-10)15(16)17/h1-8H,9H2,(H2,14,18,19)
Affinity DataKi:  0.720nMAssay Description:Inhibition of human recombinant CA-12 after 15 mins by stopped-flow CO2 hydrase assayMore data for this Ligand-Target Pair
TargetCarbonic anhydrase 12(Homo sapiens (Human))
Universit£ degli Studi di Firenze

Curated by ChEMBL
LigandPNGBDBM50066128(CHEMBL3402964)
Show SMILES NS(=O)(=O)c1ccc(OCc2c(F)c(F)c(F)c(F)c2F)cc1
Show InChI InChI=1S/C13H8F5NO3S/c14-9-8(10(15)12(17)13(18)11(9)16)5-22-6-1-3-7(4-2-6)23(19,20)21/h1-4H,5H2,(H2,19,20,21)
Affinity DataKi:  0.75nMAssay Description:Inhibition of human recombinant CA-12 after 15 mins by stopped-flow CO2 hydrase assayMore data for this Ligand-Target Pair
TargetCarbonic anhydrase 9(Homo sapiens (Human))
Universit£ degli Studi di Firenze

Curated by ChEMBL
LigandPNGBDBM50349850(CHEMBL1738787)
Show SMILES NS(=O)(=O)c1ccc(Nc2nc(Cl)nc(NCCO)n2)cc1
Show InChI InChI=1S/C11H13ClN6O3S/c12-9-16-10(14-5-6-19)18-11(17-9)15-7-1-3-8(4-2-7)22(13,20)21/h1-4,19H,5-6H2,(H2,13,20,21)(H2,14,15,16,17,18)
Affinity DataKi:  0.75nMAssay Description:Inhibition of human CA9 by stopped-flow CO2 hydrase assayMore data for this Ligand-Target Pair
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