Compile Data Set for Download or QSAR
Found 1741 with Last Name = 'morgan' and Initial = 'p'
TargetGlucocorticoid receptor(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50113783((2R,4aS,10aR)-4a-benzyl-2-(chloroethynyl)-1,2,3,4,...)
Show SMILES Oc1ccc2c(CC[C@@H]3C[C@](O)(CC[C@@]23Cc2ccccc2)C#CCl)c1
Show InChI InChI=1S/C23H23ClO2/c24-13-12-22(26)10-11-23(15-17-4-2-1-3-5-17)19(16-22)7-6-18-14-20(25)8-9-21(18)23/h1-5,8-9,14,19,25-26H,6-7,10-11,15-16H2/t19-,22+,23+/m1/s1
Affinity DataKi:  0.100nMAssay Description:Displacement of 10 nM [3H]dexamethasone from human Glucocorticoid receptorMore data for this Ligand-Target Pair
TargetGlucocorticoid receptor(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50113782((10R,13S,17S)-17-hydroxy-13-methyl-10-(4-methylben...)
Show SMILES CC#C[C@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(Cc4ccc(C)cc4)C3=CC[C@]12C
Show InChI InChI=1S/C29H34O2/c1-4-14-29(31)17-13-25-24-10-9-22-18-23(30)11-16-28(22,26(24)12-15-27(25,29)3)19-21-7-5-20(2)6-8-21/h5-8,12,18,24-25,31H,9-11,13,15-17,19H2,1-3H3/t24?,25?,27-,28+,29-/m0/s1
Affinity DataKi:  0.100nMAssay Description:Displacement of 10 nM [3H]dexamethasone from human Glucocorticoid receptorMore data for this Ligand-Target Pair
TargetGlucocorticoid receptor(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50113780((2R,4aS,10aR)-4a-benzyl-2-(prop-1-ynyl)-1,2,3,4,4a...)
Show SMILES CC#C[C@@]1(O)CC[C@]2(Cc3ccccc3)[C@H](CCc3cc(O)ccc23)C1
Show InChI InChI=1S/C24H26O2/c1-2-12-23(26)13-14-24(16-18-6-4-3-5-7-18)20(17-23)9-8-19-15-21(25)10-11-22(19)24/h3-7,10-11,15,20,25-26H,8-9,13-14,16-17H2,1H3/t20-,23-,24+/m1/s1
Affinity DataKi:  0.170nMAssay Description:Displacement of 10 nM [3H]dexamethasone from human Glucocorticoid receptorMore data for this Ligand-Target Pair
TargetCarbonic anhydrase 2(Homo sapiens (Human))
Canadian Institutes of Health Research

LigandPNGBDBM14722(1-N-[5-Sulfamoyl-1,3,4-thiadiazol-2-yl-(aminosulfo...)
Show SMILES Cc1cc(cc(C)[n+]1-c1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O)-c1ccccc1
Show InChI InChI=1S/C21H20N5O4S3/c1-14-12-17(16-6-4-3-5-7-16)13-15(2)26(14)18-8-10-19(11-9-18)33(29,30)25-20-23-24-21(31-20)32(22,27)28/h3-13H,1-2H3,(H,23,25)(H2,22,27,28)/q+1
Affinity DataKi:  0.200nMAssay Description:Initial rates of 4-nitrophenyl acetate hydrolysis catalyzed by different CA isozymes were monitored spectrophotometrically at 400 nm. A molar absorpt...More data for this Ligand-Target Pair
TargetCarbonic anhydrase 2(Homo sapiens (Human))
Canadian Institutes of Health Research

LigandPNGBDBM14723(1-N-[5-Sulfamoyl-1,3,4-thiadiazol-2-yl-(aminosulfo...)
Show SMILES CCc1cc(cc(CC)[n+]1-c1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O)-c1ccccc1
Show InChI InChI=1S/C23H24N5O4S3/c1-3-18-14-17(16-8-6-5-7-9-16)15-19(4-2)28(18)20-10-12-21(13-11-20)35(31,32)27-22-25-26-23(33-22)34(24,29)30/h5-15H,3-4H2,1-2H3,(H,25,27)(H2,24,29,30)/q+1
Affinity DataKi:  0.210nMAssay Description:Initial rates of 4-nitrophenyl acetate hydrolysis catalyzed by different CA isozymes were monitored spectrophotometrically at 400 nm. A molar absorpt...More data for this Ligand-Target Pair
TargetGlucocorticoid receptor(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM18627((10S,11S,14S,15S,17R)-17-[4-(dimethylamino)phenyl]...)
Show SMILES CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)c1ccc(cc1)N(C)C
Show InChI InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1
Affinity DataKi:  0.240nMAssay Description:Displacement of 10 nM [3H]dexamethasone from human Glucocorticoid receptorMore data for this Ligand-Target Pair
TargetCarbonic anhydrase 2(Homo sapiens (Human))
Canadian Institutes of Health Research

LigandPNGBDBM14718(1-N-[5-Sulfamoyl-1,3,4-thiadiazol-2-yl-(aminosulfo...)
Show SMILES Cc1cc(C)[n+](c(C)c1)-c1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C16H18N5O4S3/c1-10-8-11(2)21(12(3)9-10)13-4-6-14(7-5-13)28(24,25)20-15-18-19-16(26-15)27(17,22)23/h4-9H,1-3H3,(H,18,20)(H2,17,22,23)/q+1
Affinity DataKi:  0.260nMAssay Description:Initial rates of 4-nitrophenyl acetate hydrolysis catalyzed by different CA isozymes were monitored spectrophotometrically at 400 nm. A molar absorpt...More data for this Ligand-Target Pair
TargetCarbonic anhydrase 2(Homo sapiens (Human))
Canadian Institutes of Health Research

LigandPNGBDBM14736(1-N-[5-Sulfamoyl-1,3,4-thiadiazol-2-yl-(aminosulfo...)
Show SMILES Cc1cc(C)[n+](c(C)c1C)-c1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C17H20N5O4S3/c1-10-9-11(2)22(13(4)12(10)3)14-5-7-15(8-6-14)29(25,26)21-16-19-20-17(27-16)28(18,23)24/h5-9H,1-4H3,(H,19,21)(H2,18,23,24)/q+1
Affinity DataKi:  0.300nMAssay Description:Initial rates of 4-nitrophenyl acetate hydrolysis catalyzed by different CA isozymes were monitored spectrophotometrically at 400 nm. A molar absorpt...More data for this Ligand-Target Pair
TargetCarbonic anhydrase 2(Homo sapiens (Human))
Canadian Institutes of Health Research

LigandPNGBDBM14719(1-N-[5-Sulfamoyl-1,3,4-thiadiazol-2-yl-(aminosulfo...)
Show SMILES CC(C)c1cc(C)cc(C)[n+]1-c1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C18H22N5O4S3/c1-11(2)16-10-12(3)9-13(4)23(16)14-5-7-15(8-6-14)30(26,27)22-17-20-21-18(28-17)29(19,24)25/h5-11H,1-4H3,(H,20,22)(H2,19,24,25)/q+1
Affinity DataKi:  0.390nMAssay Description:Initial rates of 4-nitrophenyl acetate hydrolysis catalyzed by different CA isozymes were monitored spectrophotometrically at 400 nm. A molar absorpt...More data for this Ligand-Target Pair
TargetCarbonic anhydrase 2(Homo sapiens (Human))
Canadian Institutes of Health Research

LigandPNGBDBM14728(1-N-[5-Sulfamoyl-1,3,4-thiadiazol-2-yl-(aminosulfo...)
Show SMILES CCc1cc(cc(-c2ccccc2)[n+]1-c1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O)-c1ccccc1
Show InChI InChI=1S/C27H24N5O4S3/c1-2-22-17-21(19-9-5-3-6-10-19)18-25(20-11-7-4-8-12-20)32(22)23-13-15-24(16-14-23)39(35,36)31-26-29-30-27(37-26)38(28,33)34/h3-18H,2H2,1H3,(H,29,31)(H2,28,33,34)/q+1
Affinity DataKi:  1.14nMAssay Description:Initial rates of 4-nitrophenyl acetate hydrolysis catalyzed by different CA isozymes were monitored spectrophotometrically at 400 nm. A molar absorpt...More data for this Ligand-Target Pair
TargetNeuropeptide Y receptor type 5(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50123737(3-{2-[6-(2-tert-Butoxy-ethoxy)-pyridin-3-yl]-3H-im...)
Show SMILES CC(C)(C)OCCOc1ccc(cn1)-c1nc(c[nH]1)-c1cccc(c1)C#N
Show InChI InChI=1S/C21H22N4O2/c1-21(2,3)27-10-9-26-19-8-7-17(13-23-19)20-24-14-18(25-20)16-6-4-5-15(11-16)12-22/h4-8,11,13-14H,9-10H2,1-3H3,(H,24,25)
Affinity DataKi:  1.20nMAssay Description:Binding affinity of the compound to the human Neuropeptide Y receptor type 5 was determined using [125I]- [PYY] as radioligandMore data for this Ligand-Target Pair
TargetCarbonic anhydrase 2(Homo sapiens (Human))
Canadian Institutes of Health Research

LigandPNGBDBM14727(1-N-[5-Sulfamoyl-1,3,4-thiadiazol-2-yl-(aminosulfo...)
Show SMILES Cc1cc(cc(-c2ccccc2)[n+]1-c1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O)-c1ccccc1
Show InChI InChI=1S/C26H22N5O4S3/c1-18-16-21(19-8-4-2-5-9-19)17-24(20-10-6-3-7-11-20)31(18)22-12-14-23(15-13-22)38(34,35)30-25-28-29-26(36-25)37(27,32)33/h2-17H,1H3,(H,28,30)(H2,27,32,33)/q+1
Affinity DataKi:  1.21nMAssay Description:Initial rates of 4-nitrophenyl acetate hydrolysis catalyzed by different CA isozymes were monitored spectrophotometrically at 400 nm. A molar absorpt...More data for this Ligand-Target Pair
TargetCarbonic anhydrase 2(Homo sapiens (Human))
Canadian Institutes of Health Research

LigandPNGBDBM14737(2,3,6-trimethyl-4-phenyl-1-{4-[(5-sulfamoyl-1,3,4-...)
Show SMILES Cc1cc(c(C)c(C)[n+]1-c1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O)-c1ccccc1
Show InChI InChI=1S/C22H22N5O4S3/c1-14-13-20(17-7-5-4-6-8-17)15(2)16(3)27(14)18-9-11-19(12-10-18)34(30,31)26-21-24-25-22(32-21)33(23,28)29/h4-13H,1-3H3,(H,24,26)(H2,23,28,29)/q+1
Affinity DataKi:  1.24nMAssay Description:Initial rates of 4-nitrophenyl acetate hydrolysis catalyzed by different CA isozymes were monitored spectrophotometrically at 400 nm. A molar absorpt...More data for this Ligand-Target Pair
TargetCarbonic anhydrase 2(Homo sapiens (Human))
Canadian Institutes of Health Research

LigandPNGBDBM14720(1-N-[5-Sulfamoyl-1,3,4-thiadiazol-2-yl-(aminosulfo...)
Show SMILES CC(C)c1cc(C)cc(C(C)C)[n+]1-c1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C20H26N5O4S3/c1-12(2)17-10-14(5)11-18(13(3)4)25(17)15-6-8-16(9-7-15)32(28,29)24-19-22-23-20(30-19)31(21,26)27/h6-13H,1-5H3,(H,22,24)(H2,21,26,27)/q+1
Affinity DataKi:  1.54nMAssay Description:Initial rates of 4-nitrophenyl acetate hydrolysis catalyzed by different CA isozymes were monitored spectrophotometrically at 400 nm. A molar absorpt...More data for this Ligand-Target Pair
TargetCarbonic anhydrase 2(Homo sapiens (Human))
Canadian Institutes of Health Research

LigandPNGBDBM14726(1-N-[5-Sulfamoyl-1,3,4-thiadiazol-2-yl-(aminosulfo...)
Show SMILES CC(C)c1cc(cc(C(C)C)[n+]1-c1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O)-c1ccccc1
Show InChI InChI=1S/C25H28N5O4S3/c1-16(2)22-14-19(18-8-6-5-7-9-18)15-23(17(3)4)30(22)20-10-12-21(13-11-20)37(33,34)29-24-27-28-25(35-24)36(26,31)32/h5-17H,1-4H3,(H,27,29)(H2,26,31,32)/q+1
Affinity DataKi:  1.61nMAssay Description:Initial rates of 4-nitrophenyl acetate hydrolysis catalyzed by different CA isozymes were monitored spectrophotometrically at 400 nm. A molar absorpt...More data for this Ligand-Target Pair
TargetNeuropeptide Y receptor type 5(Rat 6B)
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50123737(3-{2-[6-(2-tert-Butoxy-ethoxy)-pyridin-3-yl]-3H-im...)
Show SMILES CC(C)(C)OCCOc1ccc(cn1)-c1nc(c[nH]1)-c1cccc(c1)C#N
Show InChI InChI=1S/C21H22N4O2/c1-21(2,3)27-10-9-26-19-8-7-17(13-23-19)20-24-14-18(25-20)16-6-4-5-15(11-16)12-22/h4-8,11,13-14H,9-10H2,1-3H3,(H,24,25)
Affinity DataKi:  1.70nMAssay Description:Binding affinity of the compound to the rat Neuropeptide Y receptor type 5 was determined using [125I]- [Leu31,Pro34]PYY as radioligandMore data for this Ligand-Target Pair
TargetCarbonic anhydrase 4(Bos taurus (bovine))
Canadian Institutes of Health Research

LigandPNGBDBM14722(1-N-[5-Sulfamoyl-1,3,4-thiadiazol-2-yl-(aminosulfo...)
Show SMILES Cc1cc(cc(C)[n+]1-c1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O)-c1ccccc1
Show InChI InChI=1S/C21H20N5O4S3/c1-14-12-17(16-6-4-3-5-7-16)13-15(2)26(14)18-8-10-19(11-9-18)33(29,30)25-20-23-24-21(31-20)32(22,27)28/h3-13H,1-2H3,(H,23,25)(H2,22,27,28)/q+1
Affinity DataKi:  2nMAssay Description:Initial rates of 4-nitrophenyl acetate hydrolysis catalyzed by different CA isozymes were monitored spectrophotometrically at 400 nm. A molar absorpt...More data for this Ligand-Target Pair
TargetCarbonic anhydrase 2(Homo sapiens (Human))
Canadian Institutes of Health Research

LigandPNGBDBM10870(2-N-(4-aminobenzene)-1,3,4-thiadiazole-2,5-disulfo...)
Show SMILES Nc1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C8H9N5O4S3/c9-5-1-3-6(4-2-5)20(16,17)13-7-11-12-8(18-7)19(10,14)15/h1-4H,9H2,(H,11,13)(H2,10,14,15)
Affinity DataKi:  2.04nMAssay Description:Initial rates of 4-nitrophenyl acetate hydrolysis catalyzed by different CA isozymes were monitored spectrophotometrically at 400 nm. A molar absorpt...More data for this Ligand-Target Pair
TargetCarbonic anhydrase 4(Bos taurus (bovine))
Canadian Institutes of Health Research

LigandPNGBDBM14718(1-N-[5-Sulfamoyl-1,3,4-thiadiazol-2-yl-(aminosulfo...)
Show SMILES Cc1cc(C)[n+](c(C)c1)-c1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C16H18N5O4S3/c1-10-8-11(2)21(12(3)9-10)13-4-6-14(7-5-13)28(24,25)20-15-18-19-16(26-15)27(17,22)23/h4-9H,1-3H3,(H,18,20)(H2,17,22,23)/q+1
Affinity DataKi:  2.10nMAssay Description:Initial rates of 4-nitrophenyl acetate hydrolysis catalyzed by different CA isozymes were monitored spectrophotometrically at 400 nm. A molar absorpt...More data for this Ligand-Target Pair
TargetCarbonic anhydrase 4(Bos taurus (bovine))
Canadian Institutes of Health Research

LigandPNGBDBM14723(1-N-[5-Sulfamoyl-1,3,4-thiadiazol-2-yl-(aminosulfo...)
Show SMILES CCc1cc(cc(CC)[n+]1-c1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O)-c1ccccc1
Show InChI InChI=1S/C23H24N5O4S3/c1-3-18-14-17(16-8-6-5-7-9-16)15-19(4-2)28(18)20-10-12-21(13-11-20)35(31,32)27-22-25-26-23(33-22)34(24,29)30/h5-15H,3-4H2,1-2H3,(H,25,27)(H2,24,29,30)/q+1
Affinity DataKi:  2.30nMAssay Description:Initial rates of 4-nitrophenyl acetate hydrolysis catalyzed by different CA isozymes were monitored spectrophotometrically at 400 nm. A molar absorpt...More data for this Ligand-Target Pair
TargetCoagulation factor X(Homo sapiens (Human))
Protherics Molecular Design

Curated by ChEMBL
LigandPNGBDBM50084617(((7-carbamimidoyl-naphthalen-2-ylmethyl)-{4-[1-(1-...)
Show SMILES CC(=N)N1CCC(CC1)Oc1ccc(cc1)N(Cc1ccc2ccc(cc2c1)C(N)=N)S(=O)(=O)CC(O)=O
Show InChI InChI=1S/C27H31N5O5S/c1-18(28)31-12-10-25(11-13-31)37-24-8-6-23(7-9-24)32(38(35,36)17-26(33)34)16-19-2-3-20-4-5-21(27(29)30)15-22(20)14-19/h2-9,14-15,25,28H,10-13,16-17H2,1H3,(H3,29,30)(H,33,34)
Affinity DataKi:  2.30nMAssay Description:Inhibitory concentration against human Coagulation factor Xa (fXa)More data for this Ligand-Target Pair
TargetCarbonic anhydrase 4(Bos taurus (bovine))
Canadian Institutes of Health Research

LigandPNGBDBM14736(1-N-[5-Sulfamoyl-1,3,4-thiadiazol-2-yl-(aminosulfo...)
Show SMILES Cc1cc(C)[n+](c(C)c1C)-c1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C17H20N5O4S3/c1-10-9-11(2)22(13(4)12(10)3)14-5-7-15(8-6-14)29(25,26)21-16-19-20-17(27-16)28(18,23)24/h5-9H,1-4H3,(H,19,21)(H2,18,23,24)/q+1
Affinity DataKi:  2.40nMAssay Description:Initial rates of 4-nitrophenyl acetate hydrolysis catalyzed by different CA isozymes were monitored spectrophotometrically at 400 nm. A molar absorpt...More data for this Ligand-Target Pair
TargetMelatonin receptor(RABBIT)
Rowett Research Institute

Curated by PDSP Ki Database
LigandPNGBDBM29611(2-Iodomelatonin | CHEMBL289233 | Melatonin,2-Iodo)
Show SMILES COc1ccc2[nH]c(I)c(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H15IN2O2/c1-8(17)15-6-5-10-11-7-9(18-2)3-4-12(11)16-13(10)14/h3-4,7,16H,5-6H2,1-2H3,(H,15,17)
Affinity DataKi:  2.5nMMore data for this Ligand-Target Pair
TargetCarbonic anhydrase 1(Homo sapiens (Human))
Canadian Institutes of Health Research

LigandPNGBDBM14722(1-N-[5-Sulfamoyl-1,3,4-thiadiazol-2-yl-(aminosulfo...)
Show SMILES Cc1cc(cc(C)[n+]1-c1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O)-c1ccccc1
Show InChI InChI=1S/C21H20N5O4S3/c1-14-12-17(16-6-4-3-5-7-16)13-15(2)26(14)18-8-10-19(11-9-18)33(29,30)25-20-23-24-21(31-20)32(22,27)28/h3-13H,1-2H3,(H,23,25)(H2,22,27,28)/q+1
Affinity DataKi:  3nM ΔG°:  -48.6kJ/molepH: 7.5 T: 2°CAssay Description:Initial rates of 4-nitrophenyl acetate hydrolysis catalyzed by different CA isozymes were monitored spectrophotometrically at 400 nm. A molar absorpt...More data for this Ligand-Target Pair
TargetCarbonic anhydrase 4(Bos taurus (bovine))
Canadian Institutes of Health Research

LigandPNGBDBM14719(1-N-[5-Sulfamoyl-1,3,4-thiadiazol-2-yl-(aminosulfo...)
Show SMILES CC(C)c1cc(C)cc(C)[n+]1-c1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C18H22N5O4S3/c1-11(2)16-10-12(3)9-13(4)23(16)14-5-7-15(8-6-14)30(26,27)22-17-20-21-18(28-17)29(19,24)25/h5-11H,1-4H3,(H,20,22)(H2,19,24,25)/q+1
Affinity DataKi:  3nMAssay Description:Initial rates of 4-nitrophenyl acetate hydrolysis catalyzed by different CA isozymes were monitored spectrophotometrically at 400 nm. A molar absorpt...More data for this Ligand-Target Pair
TargetCarbonic anhydrase 4(Bos taurus (bovine))
Canadian Institutes of Health Research

LigandPNGBDBM14727(1-N-[5-Sulfamoyl-1,3,4-thiadiazol-2-yl-(aminosulfo...)
Show SMILES Cc1cc(cc(-c2ccccc2)[n+]1-c1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O)-c1ccccc1
Show InChI InChI=1S/C26H22N5O4S3/c1-18-16-21(19-8-4-2-5-9-19)17-24(20-10-6-3-7-11-20)31(18)22-12-14-23(15-13-22)38(34,35)30-25-28-29-26(36-25)37(27,32)33/h2-17H,1H3,(H,28,30)(H2,27,32,33)/q+1
Affinity DataKi:  3nMAssay Description:Initial rates of 4-nitrophenyl acetate hydrolysis catalyzed by different CA isozymes were monitored spectrophotometrically at 400 nm. A molar absorpt...More data for this Ligand-Target Pair
TargetCarbonic anhydrase 1(Homo sapiens (Human))
Canadian Institutes of Health Research

LigandPNGBDBM14736(1-N-[5-Sulfamoyl-1,3,4-thiadiazol-2-yl-(aminosulfo...)
Show SMILES Cc1cc(C)[n+](c(C)c1C)-c1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C17H20N5O4S3/c1-10-9-11(2)22(13(4)12(10)3)14-5-7-15(8-6-14)29(25,26)21-16-19-20-17(27-16)28(18,23)24/h5-9H,1-4H3,(H,19,21)(H2,18,23,24)/q+1
Affinity DataKi:  3nM ΔG°:  -48.6kJ/molepH: 7.5 T: 2°CAssay Description:Initial rates of 4-nitrophenyl acetate hydrolysis catalyzed by different CA isozymes were monitored spectrophotometrically at 400 nm. A molar absorpt...More data for this Ligand-Target Pair
TargetCarbonic anhydrase 1(Homo sapiens (Human))
Canadian Institutes of Health Research

LigandPNGBDBM14737(2,3,6-trimethyl-4-phenyl-1-{4-[(5-sulfamoyl-1,3,4-...)
Show SMILES Cc1cc(c(C)c(C)[n+]1-c1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O)-c1ccccc1
Show InChI InChI=1S/C22H22N5O4S3/c1-14-13-20(17-7-5-4-6-8-17)15(2)16(3)27(14)18-9-11-19(12-10-18)34(30,31)26-21-24-25-22(32-21)33(23,28)29/h4-13H,1-3H3,(H,24,26)(H2,23,28,29)/q+1
Affinity DataKi:  3nM ΔG°:  -48.6kJ/molepH: 7.5 T: 2°CAssay Description:Initial rates of 4-nitrophenyl acetate hydrolysis catalyzed by different CA isozymes were monitored spectrophotometrically at 400 nm. A molar absorpt...More data for this Ligand-Target Pair
TargetCarbonic anhydrase 9(Homo sapiens (Human))
Canadian Institutes of Health Research

LigandPNGBDBM14718(1-N-[5-Sulfamoyl-1,3,4-thiadiazol-2-yl-(aminosulfo...)
Show SMILES Cc1cc(C)[n+](c(C)c1)-c1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C16H18N5O4S3/c1-10-8-11(2)21(12(3)9-10)13-4-6-14(7-5-13)28(24,25)20-15-18-19-16(26-15)27(17,22)23/h4-9H,1-3H3,(H,18,20)(H2,17,22,23)/q+1
Affinity DataKi:  3nMAssay Description:An Applied Photophysics stopped-flow instrument has been used for assaying the CA-catalyzed CO2 hydration activity. Phenol red has been used as indic...More data for this Ligand-Target Pair
TargetCarbonic anhydrase 2(Homo sapiens (Human))
Canadian Institutes of Health Research

LigandPNGBDBM14721(2,6-di-tert-butyl-4-methyl-1-{4-[(5-sulfamoyl-1,3,...)
Show SMILES Cc1cc([n+](-c2ccc(cc2)S(=O)(=O)Nc2nnc(s2)S(N)(=O)=O)c(c1)C(C)(C)C)C(C)(C)C
Show InChI InChI=1S/C22H30N5O4S3/c1-14-12-17(21(2,3)4)27(18(13-14)22(5,6)7)15-8-10-16(11-9-15)34(30,31)26-19-24-25-20(32-19)33(23,28)29/h8-13H,1-7H3,(H,24,26)(H2,23,28,29)/q+1
Affinity DataKi:  3.13nMAssay Description:Initial rates of 4-nitrophenyl acetate hydrolysis catalyzed by different CA isozymes were monitored spectrophotometrically at 400 nm. A molar absorpt...More data for this Ligand-Target Pair
TargetCarbonic anhydrase 2(Homo sapiens (Human))
Canadian Institutes of Health Research

LigandPNGBDBM14724(1-N-[5-Sulfamoyl-1,3,4-thiadiazol-2-yl-(aminosulfo...)
Show SMILES CCCc1cc(cc(CCC)[n+]1-c1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O)-c1ccccc1
Show InChI InChI=1S/C25H28N5O4S3/c1-3-8-21-16-19(18-10-6-5-7-11-18)17-22(9-4-2)30(21)20-12-14-23(15-13-20)37(33,34)29-24-27-28-25(35-24)36(26,31)32/h5-7,10-17H,3-4,8-9H2,1-2H3,(H,27,29)(H2,26,31,32)/q+1
Affinity DataKi:  3.45nMAssay Description:Initial rates of 4-nitrophenyl acetate hydrolysis catalyzed by different CA isozymes were monitored spectrophotometrically at 400 nm. A molar absorpt...More data for this Ligand-Target Pair
TargetCarbonic anhydrase 2(Homo sapiens (Human))
Canadian Institutes of Health Research

LigandPNGBDBM14730(1-N-[5-Sulfamoyl-1,3,4-thiadiazol-2-yl-(aminosulfo...)
Show SMILES CC(C)c1cc(cc(-c2ccccc2)[n+]1-c1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O)-c1ccccc1
Show InChI InChI=1S/C28H26N5O4S3/c1-19(2)25-17-22(20-9-5-3-6-10-20)18-26(21-11-7-4-8-12-21)33(25)23-13-15-24(16-14-23)40(36,37)32-27-30-31-28(38-27)39(29,34)35/h3-19H,1-2H3,(H,30,32)(H2,29,34,35)/q+1
Affinity DataKi:  3.74nMAssay Description:Initial rates of 4-nitrophenyl acetate hydrolysis catalyzed by different CA isozymes were monitored spectrophotometrically at 400 nm. A molar absorpt...More data for this Ligand-Target Pair
TargetCarbonic anhydrase 4(Bos taurus (bovine))
Canadian Institutes of Health Research

LigandPNGBDBM14728(1-N-[5-Sulfamoyl-1,3,4-thiadiazol-2-yl-(aminosulfo...)
Show SMILES CCc1cc(cc(-c2ccccc2)[n+]1-c1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O)-c1ccccc1
Show InChI InChI=1S/C27H24N5O4S3/c1-2-22-17-21(19-9-5-3-6-10-19)18-25(20-11-7-4-8-12-20)32(22)23-13-15-24(16-14-23)39(35,36)31-26-29-30-27(37-26)38(28,33)34/h3-18H,2H2,1H3,(H,29,31)(H2,28,33,34)/q+1
Affinity DataKi:  3.80nMAssay Description:Initial rates of 4-nitrophenyl acetate hydrolysis catalyzed by different CA isozymes were monitored spectrophotometrically at 400 nm. A molar absorpt...More data for this Ligand-Target Pair
TargetCarbonic anhydrase 2(Homo sapiens (Human))
Canadian Institutes of Health Research

LigandPNGBDBM14729(1-N-[5-Sulfamoyl-1,3,4-thiadiazol-2-yl-(aminosulfo...)
Show SMILES CCCc1cc(cc(-c2ccccc2)[n+]1-c1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O)-c1ccccc1
Show InChI InChI=1S/C28H26N5O4S3/c1-2-9-24-18-22(20-10-5-3-6-11-20)19-26(21-12-7-4-8-13-21)33(24)23-14-16-25(17-15-23)40(36,37)32-27-30-31-28(38-27)39(29,34)35/h3-8,10-19H,2,9H2,1H3,(H,30,32)(H2,29,34,35)/q+1
Affinity DataKi:  3.90nMAssay Description:Initial rates of 4-nitrophenyl acetate hydrolysis catalyzed by different CA isozymes were monitored spectrophotometrically at 400 nm. A molar absorpt...More data for this Ligand-Target Pair
TargetCarbonic anhydrase 1(Homo sapiens (Human))
Canadian Institutes of Health Research

LigandPNGBDBM14723(1-N-[5-Sulfamoyl-1,3,4-thiadiazol-2-yl-(aminosulfo...)
Show SMILES CCc1cc(cc(CC)[n+]1-c1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O)-c1ccccc1
Show InChI InChI=1S/C23H24N5O4S3/c1-3-18-14-17(16-8-6-5-7-9-16)15-19(4-2)28(18)20-10-12-21(13-11-20)35(31,32)27-22-25-26-23(33-22)34(24,29)30/h5-15H,3-4H2,1-2H3,(H,25,27)(H2,24,29,30)/q+1
Affinity DataKi:  4nM ΔG°:  -47.9kJ/molepH: 7.5 T: 2°CAssay Description:Initial rates of 4-nitrophenyl acetate hydrolysis catalyzed by different CA isozymes were monitored spectrophotometrically at 400 nm. A molar absorpt...More data for this Ligand-Target Pair
TargetCarbonic anhydrase 1(Homo sapiens (Human))
Canadian Institutes of Health Research

LigandPNGBDBM14727(1-N-[5-Sulfamoyl-1,3,4-thiadiazol-2-yl-(aminosulfo...)
Show SMILES Cc1cc(cc(-c2ccccc2)[n+]1-c1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O)-c1ccccc1
Show InChI InChI=1S/C26H22N5O4S3/c1-18-16-21(19-8-4-2-5-9-19)17-24(20-10-6-3-7-11-20)31(18)22-12-14-23(15-13-22)38(34,35)30-25-28-29-26(36-25)37(27,32)33/h2-17H,1H3,(H,28,30)(H2,27,32,33)/q+1
Affinity DataKi:  4nM ΔG°:  -47.9kJ/molepH: 7.5 T: 2°CAssay Description:Initial rates of 4-nitrophenyl acetate hydrolysis catalyzed by different CA isozymes were monitored spectrophotometrically at 400 nm. A molar absorpt...More data for this Ligand-Target Pair
TargetCarbonic anhydrase 1(Homo sapiens (Human))
Canadian Institutes of Health Research

LigandPNGBDBM14718(1-N-[5-Sulfamoyl-1,3,4-thiadiazol-2-yl-(aminosulfo...)
Show SMILES Cc1cc(C)[n+](c(C)c1)-c1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C16H18N5O4S3/c1-10-8-11(2)21(12(3)9-10)13-4-6-14(7-5-13)28(24,25)20-15-18-19-16(26-15)27(17,22)23/h4-9H,1-3H3,(H,18,20)(H2,17,22,23)/q+1
Affinity DataKi:  4nM ΔG°:  -47.9kJ/molepH: 7.5 T: 2°CAssay Description:Initial rates of 4-nitrophenyl acetate hydrolysis catalyzed by different CA isozymes were monitored spectrophotometrically at 400 nm. A molar absorpt...More data for this Ligand-Target Pair
TargetCarbonic anhydrase 1(Homo sapiens (Human))
Canadian Institutes of Health Research

LigandPNGBDBM14719(1-N-[5-Sulfamoyl-1,3,4-thiadiazol-2-yl-(aminosulfo...)
Show SMILES CC(C)c1cc(C)cc(C)[n+]1-c1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C18H22N5O4S3/c1-11(2)16-10-12(3)9-13(4)23(16)14-5-7-15(8-6-14)30(26,27)22-17-20-21-18(28-17)29(19,24)25/h5-11H,1-4H3,(H,20,22)(H2,19,24,25)/q+1
Affinity DataKi:  4nM ΔG°:  -47.9kJ/molepH: 7.5 T: 2°CAssay Description:Initial rates of 4-nitrophenyl acetate hydrolysis catalyzed by different CA isozymes were monitored spectrophotometrically at 400 nm. A molar absorpt...More data for this Ligand-Target Pair
TargetMelatonin receptor(RABBIT)
Rowett Research Institute

Curated by PDSP Ki Database
LigandPNGBDBM50043289(CHEMBL34730 | N-[2-(6-Chloro-5-methoxy-1H-indol-3-...)
Show SMILES COc1cc2c(CCNC(C)=O)c[nH]c2cc1Cl
Show InChI InChI=1S/C13H15ClN2O2/c1-8(17)15-4-3-9-7-16-12-6-11(14)13(18-2)5-10(9)12/h5-7,16H,3-4H2,1-2H3,(H,15,17)
TargetCarbonic anhydrase 4(Bos taurus (bovine))
Canadian Institutes of Health Research

LigandPNGBDBM14726(1-N-[5-Sulfamoyl-1,3,4-thiadiazol-2-yl-(aminosulfo...)
Show SMILES CC(C)c1cc(cc(C(C)C)[n+]1-c1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O)-c1ccccc1
Show InChI InChI=1S/C25H28N5O4S3/c1-16(2)22-14-19(18-8-6-5-7-9-18)15-23(17(3)4)30(22)20-10-12-21(13-11-20)37(33,34)29-24-27-28-25(35-24)36(26,31)32/h5-17H,1-4H3,(H,27,29)(H2,26,31,32)/q+1
Affinity DataKi:  4.10nMAssay Description:Initial rates of 4-nitrophenyl acetate hydrolysis catalyzed by different CA isozymes were monitored spectrophotometrically at 400 nm. A molar absorpt...More data for this Ligand-Target Pair
TargetCarbonic anhydrase 2(Homo sapiens (Human))
Canadian Institutes of Health Research

LigandPNGBDBM14732(1-N-[5-Sulfamoyl-1,3,4-thiadiazol-2-yl-(aminosulfo...)
Show SMILES CC(C)(C)c1cc(cc(-c2ccccc2)[n+]1-c1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O)-c1ccccc1
Show InChI InChI=1S/C29H28N5O4S3/c1-29(2,3)26-19-22(20-10-6-4-7-11-20)18-25(21-12-8-5-9-13-21)34(26)23-14-16-24(17-15-23)41(37,38)33-27-31-32-28(39-27)40(30,35)36/h4-19H,1-3H3,(H,31,33)(H2,30,35,36)/q+1
Affinity DataKi:  4.11nMAssay Description:Initial rates of 4-nitrophenyl acetate hydrolysis catalyzed by different CA isozymes were monitored spectrophotometrically at 400 nm. A molar absorpt...More data for this Ligand-Target Pair
TargetCarbonic anhydrase 4(Bos taurus (bovine))
Canadian Institutes of Health Research

LigandPNGBDBM14730(1-N-[5-Sulfamoyl-1,3,4-thiadiazol-2-yl-(aminosulfo...)
Show SMILES CC(C)c1cc(cc(-c2ccccc2)[n+]1-c1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O)-c1ccccc1
Show InChI InChI=1S/C28H26N5O4S3/c1-19(2)25-17-22(20-9-5-3-6-10-20)18-26(21-11-7-4-8-12-21)33(25)23-13-15-24(16-14-23)40(36,37)32-27-30-31-28(38-27)39(29,34)35/h3-19H,1-2H3,(H,30,32)(H2,29,34,35)/q+1
Affinity DataKi:  4.5nMAssay Description:Initial rates of 4-nitrophenyl acetate hydrolysis catalyzed by different CA isozymes were monitored spectrophotometrically at 400 nm. A molar absorpt...More data for this Ligand-Target Pair
TargetAndrogen receptor(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM18627((10S,11S,14S,15S,17R)-17-[4-(dimethylamino)phenyl]...)
Show SMILES CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)c1ccc(cc1)N(C)C
Show InChI InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1
Affinity DataKi:  4.60nMAssay Description:Displacement of [3H]DHT from human Androgen receptorMore data for this Ligand-Target Pair
TargetCarbonic anhydrase 2(Homo sapiens (Human))
Canadian Institutes of Health Research

LigandPNGBDBM14725(2,6-dibutyl-4-phenyl-1-{4-[(5-sulfamoyl-1,3,4-thia...)
Show SMILES CCCCc1cc(cc(CCCC)[n+]1-c1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O)-c1ccccc1
Show InChI InChI=1S/C27H32N5O4S3/c1-3-5-12-23-18-21(20-10-8-7-9-11-20)19-24(13-6-4-2)32(23)22-14-16-25(17-15-22)39(35,36)31-26-29-30-27(37-26)38(28,33)34/h7-11,14-19H,3-6,12-13H2,1-2H3,(H,29,31)(H2,28,33,34)/q+1
Affinity DataKi:  4.62nMAssay Description:Initial rates of 4-nitrophenyl acetate hydrolysis catalyzed by different CA isozymes were monitored spectrophotometrically at 400 nm. A molar absorpt...More data for this Ligand-Target Pair
TargetCarbonic anhydrase 4(Bos taurus (bovine))
Canadian Institutes of Health Research

LigandPNGBDBM14720(1-N-[5-Sulfamoyl-1,3,4-thiadiazol-2-yl-(aminosulfo...)
Show SMILES CC(C)c1cc(C)cc(C(C)C)[n+]1-c1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C20H26N5O4S3/c1-12(2)17-10-14(5)11-18(13(3)4)25(17)15-6-8-16(9-7-15)32(28,29)24-19-22-23-20(30-19)31(21,26)27/h6-13H,1-5H3,(H,22,24)(H2,21,26,27)/q+1
Affinity DataKi:  4.70nMAssay Description:Initial rates of 4-nitrophenyl acetate hydrolysis catalyzed by different CA isozymes were monitored spectrophotometrically at 400 nm. A molar absorpt...More data for this Ligand-Target Pair
TargetCarbonic anhydrase 2(Homo sapiens (Human))
Canadian Institutes of Health Research

LigandPNGBDBM14733(4-methyl-2,6-diphenyl-1-{4-[(5-sulfamoyl-1,3,4-thi...)
Show SMILES Cc1cc(-c2ccccc2)[n+](-c2ccc(cc2)S(=O)(=O)Nc2nnc(s2)S(N)(=O)=O)c(c1)-c1ccccc1
Show InChI InChI=1S/C26H22N5O4S3/c1-18-16-23(19-8-4-2-5-9-19)31(24(17-18)20-10-6-3-7-11-20)21-12-14-22(15-13-21)38(34,35)30-25-28-29-26(36-25)37(27,32)33/h2-17H,1H3,(H,28,30)(H2,27,32,33)/q+1
Affinity DataKi:  4.78nMAssay Description:Initial rates of 4-nitrophenyl acetate hydrolysis catalyzed by different CA isozymes were monitored spectrophotometrically at 400 nm. A molar absorpt...More data for this Ligand-Target Pair
TargetCarbonic anhydrase 2(Homo sapiens (Human))
Canadian Institutes of Health Research

LigandPNGBDBM14735(1-N-[5-Sulfamoyl-1,3,4-thiadiazol-2-yl-(aminosulfo...)
Show SMILES NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(cc2)-[n+]2c(cccc2-c2ccccc2)-c2ccccc2)s1
Show InChI InChI=1S/C25H20N5O4S3/c26-36(31,32)25-28-27-24(35-25)29-37(33,34)21-16-14-20(15-17-21)30-22(18-8-3-1-4-9-18)12-7-13-23(30)19-10-5-2-6-11-19/h1-17H,(H,27,29)(H2,26,31,32)/q+1
Affinity DataKi:  4.93nMAssay Description:Initial rates of 4-nitrophenyl acetate hydrolysis catalyzed by different CA isozymes were monitored spectrophotometrically at 400 nm. A molar absorpt...More data for this Ligand-Target Pair
TargetCarbonic anhydrase 2(Homo sapiens (Human))
Canadian Institutes of Health Research

LigandPNGBDBM14731(1-N-[5-Sulfamoyl-1,3,4-thiadiazol-2-yl-(aminosulfo...)
Show SMILES CCCCc1cc(cc(-c2ccccc2)[n+]1-c1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O)-c1ccccc1
Show InChI InChI=1S/C29H28N5O4S3/c1-2-3-14-25-19-23(21-10-6-4-7-11-21)20-27(22-12-8-5-9-13-22)34(25)24-15-17-26(18-16-24)41(37,38)33-28-31-32-29(39-28)40(30,35)36/h4-13,15-20H,2-3,14H2,1H3,(H,31,33)(H2,30,35,36)/q+1
Affinity DataKi:  4.95nMAssay Description:Initial rates of 4-nitrophenyl acetate hydrolysis catalyzed by different CA isozymes were monitored spectrophotometrically at 400 nm. A molar absorpt...More data for this Ligand-Target Pair
TargetCarbonic anhydrase 9(Homo sapiens (Human))
Canadian Institutes of Health Research

LigandPNGBDBM14719(1-N-[5-Sulfamoyl-1,3,4-thiadiazol-2-yl-(aminosulfo...)
Show SMILES CC(C)c1cc(C)cc(C)[n+]1-c1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C18H22N5O4S3/c1-11(2)16-10-12(3)9-13(4)23(16)14-5-7-15(8-6-14)30(26,27)22-17-20-21-18(28-17)29(19,24)25/h5-11H,1-4H3,(H,20,22)(H2,19,24,25)/q+1
Affinity DataKi:  5nMAssay Description:An Applied Photophysics stopped-flow instrument has been used for assaying the CA-catalyzed CO2 hydration activity. Phenol red has been used as indic...More data for this Ligand-Target Pair
TargetCarbonic anhydrase 1(Homo sapiens (Human))
Canadian Institutes of Health Research

LigandPNGBDBM14735(1-N-[5-Sulfamoyl-1,3,4-thiadiazol-2-yl-(aminosulfo...)
Show SMILES NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(cc2)-[n+]2c(cccc2-c2ccccc2)-c2ccccc2)s1
Show InChI InChI=1S/C25H20N5O4S3/c26-36(31,32)25-28-27-24(35-25)29-37(33,34)21-16-14-20(15-17-21)30-22(18-8-3-1-4-9-18)12-7-13-23(30)19-10-5-2-6-11-19/h1-17H,(H,27,29)(H2,26,31,32)/q+1
Affinity DataKi:  5nM ΔG°:  -47.4kJ/molepH: 7.5 T: 2°CAssay Description:Initial rates of 4-nitrophenyl acetate hydrolysis catalyzed by different CA isozymes were monitored spectrophotometrically at 400 nm. A molar absorpt...More data for this Ligand-Target Pair
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