Compile Data Set for Download or QSAR
Found 557 with Last Name = 'takahashi' and Initial = 's'
TargetPolyphenol oxidase 2(Agaricus bisporus (Common mushroom))
Institute for Theoretical Medicine, Inc.

Curated by ChEMBL
LigandPNGBDBM50330795(2-hydroxy-5-isopropyl-2,4,6-cycloheptatrien-1-one ...)
Show SMILES CC(C)c1ccc(O)c(=O)cc1
Show InChI InChI=1S/C10H12O2/c1-7(2)8-3-5-9(11)10(12)6-4-8/h3-7H,1-2H3,(H,11,12)
Affinity DataKi:  20nMAssay Description:Competitive inhibition of mushroom tyrosinase after 15 mins by Lineweaver-Bulk plot analysisMore data for this Ligand-Target Pair
TargetPolyphenol oxidase 2(Agaricus bisporus (Common mushroom))
Institute for Theoretical Medicine, Inc.

Curated by ChEMBL
LigandPNGBDBM50330794(2-Hydroxy-4-isopropyl-cyclohepta-2,4,6-trienone | ...)
Show SMILES CC(C)c1cccc(=O)c(O)c1
Show InChI InChI=1S/C10H12O2/c1-7(2)8-4-3-5-9(11)10(12)6-8/h3-7H,1-2H3,(H,11,12)
Affinity DataKi:  60nMAssay Description:Competitive inhibition of mushroom tyrosinase after 15 mins by Lineweaver-Bulk plot analysisMore data for this Ligand-Target Pair
TargetPolyphenol oxidase 2(Agaricus bisporus (Common mushroom))
Institute for Theoretical Medicine, Inc.

Curated by ChEMBL
LigandPNGBDBM50330793(2-hydroxy-3-isopropyl-2,4,6-cycloheptatrien-1-one ...)
Show SMILES CC(C)c1ccccc(=O)c1O
Show InChI InChI=1S/C10H12O2/c1-7(2)8-5-3-4-6-9(11)10(8)12/h3-7H,1-2H3,(H,11,12)
Affinity DataKi:  3.30E+3nMAssay Description:Competitive inhibition of mushroom tyrosinase after 15 mins by Lineweaver-Bulk plot analysisMore data for this Ligand-Target Pair
TargetUbiquitin carboxyl-terminal hydrolase 5(Homo sapiens (Human))
Tokyo University of Agriculture

Curated by ChEMBL
LigandPNGBDBM50437693(VIALININ A)
Show SMILES Oc1ccc(cc1)-c1c(O)c(O)c(-c2ccc(O)cc2)c(OC(=O)Cc2ccccc2)c1OC(=O)Cc1ccccc1
Show InChI InChI=1S/C34H26O8/c35-25-15-11-23(12-16-25)29-31(39)32(40)30(24-13-17-26(36)18-14-24)34(42-28(38)20-22-9-5-2-6-10-22)33(29)41-27(37)19-21-7-3-1-4-8-21/h1-18,35-36,39-40H,19-20H2
Affinity DataKi:  4.00E+3nMAssay Description:Inhibition of wild type human USP5 expressed in Escherichia coli BL21(DE3) using Ub-AMC as substrate after 60 mins by fluorometric analysisMore data for this Ligand-Target Pair
TargetUbiquitin carboxyl-terminal hydrolase 5(Homo sapiens (Human))
Tokyo University of Agriculture

Curated by ChEMBL
LigandPNGBDBM50437693(VIALININ A)
Show SMILES Oc1ccc(cc1)-c1c(O)c(O)c(-c2ccc(O)cc2)c(OC(=O)Cc2ccccc2)c1OC(=O)Cc1ccccc1
Show InChI InChI=1S/C34H26O8/c35-25-15-11-23(12-16-25)29-31(39)32(40)30(24-13-17-26(36)18-14-24)34(42-28(38)20-22-9-5-2-6-10-22)33(29)41-27(37)19-21-7-3-1-4-8-21/h1-18,35-36,39-40H,19-20H2
Affinity DataKi:  1.25E+4nMAssay Description:Competitive inhibition of wild type human USP5 expressed in Escherichia coli BL21(DE3) using Ub-AMC as substrateMore data for this Ligand-Target Pair
TargetAcetylcholine receptor subunit alpha/beta/delta/gamma(Torpedo californica)
Toyama Medical and Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM50089157((3R,5S,7aR)-3-Heptyl-5-methyl-hexahydro-pyrrolizin...)
Show SMILES CCCCCCC[C@@H]1CC[C@H]2CC[C@H](C)N12
Show InChI InChI=1S/C15H29N/c1-3-4-5-6-7-8-14-11-12-15-10-9-13(2)16(14)15/h13-15H,3-12H2,1-2H3/t13-,14+,15+/m0/s1
Affinity DataKi:  5.00E+4nMAssay Description:Compound was evaluated for inhibition of [3H]-TCP binding to Nicotinic acetylcholine receptor of Torpedo californicaMore data for this Ligand-Target Pair
TargetAcetylcholine receptor subunit alpha/beta/delta/gamma(Torpedo californica)
Toyama Medical and Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM50089159((3R,5S)-3,5-Dibutyl-octahydro-indolizine | CHEMBL2...)
Show SMILES CCCC[C@@H]1CCC2CCC[C@H](CCCC)N12
Show InChI InChI=1S/C16H31N/c1-3-5-8-14-10-7-11-16-13-12-15(17(14)16)9-6-4-2/h14-16H,3-13H2,1-2H3/t14-,15+,16?/m0/s1
Affinity DataKi:  3.70E+5nMAssay Description:Compound was evaluated for inhibition of [3H]-TCP binding to Nicotinic acetylcholine receptor of Torpedo californicaMore data for this Ligand-Target Pair
TargetAcetylcholine receptor subunit alpha/beta/delta/gamma(Torpedo californica)
Toyama Medical and Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM50089158((3R,5R)-3,5-Dibutyl-octahydro-indolizine | CHEMBL2...)
Show SMILES CCCC[C@@H]1CCC2CCC[C@@H](CCCC)N12
Show InChI InChI=1S/C16H31N/c1-3-5-8-14-10-7-11-16-13-12-15(17(14)16)9-6-4-2/h14-16H,3-13H2,1-2H3/t14-,15-,16?/m1/s1
Affinity DataKi:  4.20E+5nMAssay Description:Compound was evaluated for inhibition of [3H]-TCP binding to Nicotinic acetylcholine receptor of Torpedo californicaMore data for this Ligand-Target Pair
TargetAcetylcholine receptor subunit alpha/beta/delta/gamma(Torpedo californica)
Toyama Medical and Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM50089162(7-((3R,5S,7aR)-5-Propyl-hexahydro-pyrrolizin-3-yl)...)
Show SMILES CCC[C@H]1CC[C@@H]2CC[C@@H](CCCCCC(C)=O)N12
Show InChI InChI=1S/C17H31NO/c1-3-7-15-10-12-17-13-11-16(18(15)17)9-6-4-5-8-14(2)19/h15-17H,3-13H2,1-2H3/t15-,16+,17+/m0/s1
Affinity DataKi:  8.30E+5nMAssay Description:Compound was evaluated for inhibition of [3H]-TCP binding to Nicotinic acetylcholine receptor of Torpedo californicaMore data for this Ligand-Target Pair
TargetAcetylcholine receptor subunit alpha/beta/delta/gamma(Torpedo californica)
Toyama Medical and Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM50089164((S)-7-((3R,5S,7aR)-5-Propyl-hexahydro-pyrrolizin-3...)
Show SMILES CCC[C@H]1CC[C@@H]2CC[C@@H](CCCCC[C@H](C)O)N12
Show InChI InChI=1S/C17H33NO/c1-3-7-15-10-12-17-13-11-16(18(15)17)9-6-4-5-8-14(2)19/h14-17,19H,3-13H2,1-2H3/t14-,15-,16+,17+/m0/s1
Affinity DataKi:  3.10E+6nMAssay Description:Compound was evaluated for inhibition of [3H]-TCP binding to Nicotinic acetylcholine receptor of Torpedo californicaMore data for this Ligand-Target Pair
TargetAcetylcholine receptor subunit alpha/beta/delta/gamma(Torpedo californica)
Toyama Medical and Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM50089163((R)-7-((3R,5S,7aR)-5-Propyl-hexahydro-pyrrolizin-3...)
Show SMILES CCC[C@H]1CC[C@@H]2CC[C@@H](CCCCC[C@@H](C)O)N12
Show InChI InChI=1S/C17H33NO/c1-3-7-15-10-12-17-13-11-16(18(15)17)9-6-4-5-8-14(2)19/h14-17,19H,3-13H2,1-2H3/t14-,15+,16-,17-/m1/s1
Affinity DataKi:  3.10E+6nMAssay Description:Compound was evaluated for inhibition of [3H]-TCP binding to Nicotinic acetylcholine receptor of Torpedo californicaMore data for this Ligand-Target Pair
TargetAcetylcholine receptor subunit alpha/beta/delta/gamma(Torpedo californica)
Toyama Medical and Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM50089160((S)-7-((3R,5S,7aR)-5-Methyl-hexahydro-pyrrolizin-3...)
Show SMILES C[C@H](O)CCCCC[C@@H]1CC[C@H]2CC[C@H](C)N12
Show InChI InChI=1S/C15H29NO/c1-12-8-9-15-11-10-14(16(12)15)7-5-3-4-6-13(2)17/h12-15,17H,3-11H2,1-2H3/t12-,13-,14+,15+/m0/s1
Affinity DataKi:  3.30E+6nMAssay Description:Compound was evaluated for inhibition of [3H]-TCP binding to Nicotinic acetylcholine receptor of Torpedo californicaMore data for this Ligand-Target Pair
TargetAcetylcholine receptor subunit alpha/beta/delta/gamma(Torpedo californica)
Toyama Medical and Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM50089161((R)-7-((3R,5S,7aR)-5-Methyl-hexahydro-pyrrolizin-3...)
Show SMILES C[C@@H](O)CCCCC[C@@H]1CC[C@H]2CC[C@H](C)N12
Show InChI InChI=1S/C15H29NO/c1-12-8-9-15-11-10-14(16(12)15)7-5-3-4-6-13(2)17/h12-15,17H,3-11H2,1-2H3/t12-,13+,14+,15+/m0/s1
Affinity DataKi:  8.30E+6nMAssay Description:Compound was evaluated for inhibition of [3H]-TCP binding to Nicotinic acetylcholine receptor of Torpedo californicaMore data for this Ligand-Target Pair
TargetCysteinyl leukotriene receptor 1(Homo sapiens (Human))
Setsunan University

Curated by ChEMBL
LigandPNGBDBM50104905(CHEMBL3597618)
Show SMILES Cc1c(CCCC(O)=O)c2cccc(C#Cc3ccc(OCCCCc4cccc(Cl)c4C)cc3)c2n1CC(O)=O
Show InChI InChI=1S/C34H34ClNO5/c1-23-26(9-6-13-31(23)35)8-3-4-21-41-28-19-16-25(17-20-28)15-18-27-10-5-12-30-29(11-7-14-32(37)38)24(2)36(34(27)30)22-33(39)40/h5-6,9-10,12-13,16-17,19-20H,3-4,7-8,11,14,21-22H2,1-2H3,(H,37,38)(H,39,40)
Affinity DataIC50: 0.220nMAssay Description:Antagonist activity at human CysLT1 expressed in CHOK1 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins pri...More data for this Ligand-Target Pair
TargetAcetylcholinesterase(Homo sapiens (Human))
University of S£o Paulo

Curated by ChEMBL
LigandPNGBDBM50271142(6-Chloro-9-[(3-{4-[(5,6-Dimethoxy-1-oxoindan-2-yl)...)
Show SMILES COc1cc2CC(CC3CCN(CCCNc4c5CCCCc5nc5cc(Cl)ccc45)CC3)C(=O)c2cc1OC
Show InChI InChI=1S/C33H40ClN3O3/c1-39-30-18-22-17-23(33(38)27(22)20-31(30)40-2)16-21-10-14-37(15-11-21)13-5-12-35-32-25-6-3-4-7-28(25)36-29-19-24(34)8-9-26(29)32/h8-9,18-21,23H,3-7,10-17H2,1-2H3,(H,35,36)
Affinity DataIC50: 0.270nMAssay Description:Binding affinity determined against ETA receptor in porcine aortic smooth muscle membraneMore data for this Ligand-Target Pair
TargetCysteinyl leukotriene receptor 2(Homo sapiens (Human))
Ono Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50066948(CHEMBL3403187)
Show SMILES OC(=O)CCCN1CC(Oc2c(\C=C\c3ccc(OCCCCOc4ccccc4)cc3)cccc12)C(O)=O
Show InChI InChI=1S/C31H33NO7/c33-29(34)12-7-19-32-22-28(31(35)36)39-30-24(8-6-11-27(30)32)16-13-23-14-17-26(18-15-23)38-21-5-4-20-37-25-9-2-1-3-10-25/h1-3,6,8-11,13-18,28H,4-5,7,12,19-22H2,(H,33,34)(H,35,36)/b16-13+
Affinity DataIC50: 0.310nMAssay Description:Antagonist activity at human CysLT1 receptor expressed in CHO cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated ...More data for this Ligand-Target Pair
TargetCysteinyl leukotriene receptor 1(Homo sapiens (Human))
Setsunan University

Curated by ChEMBL
LigandPNGBDBM50104904(CHEMBL3597617)
Show SMILES Cc1c(CCC(O)=O)c2cccc(C#Cc3ccc(OCCCCc4cccc(Cl)c4C)cc3)c2n1CC(O)=O
Show InChI InChI=1S/C33H32ClNO5/c1-22-25(8-6-11-30(22)34)7-3-4-20-40-27-16-13-24(14-17-27)12-15-26-9-5-10-29-28(18-19-31(36)37)23(2)35(33(26)29)21-32(38)39/h5-6,8-11,13-14,16-17H,3-4,7,18-21H2,1-2H3,(H,36,37)(H,38,39)
Affinity DataIC50: 0.320nMAssay Description:Antagonist activity at human CysLT1 expressed in CHOK1 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins pri...More data for this Ligand-Target Pair
TargetNeprilysin(Homo sapiens (Human))
Kao Corporation

Curated by ChEMBL
LigandPNGBDBM50354041(CHEMBL1829584)
Show SMILES OC(=O)CCNC(=O)[C@H](Cc1ccc(cc1)-c1ccccc1)N[C@@H](CCc1ccccc1)C(O)=O
Show InChI InChI=1S/C28H30N2O5/c31-26(32)17-18-29-27(33)25(30-24(28(34)35)16-13-20-7-3-1-4-8-20)19-21-11-14-23(15-12-21)22-9-5-2-6-10-22/h1-12,14-15,24-25,30H,13,16-19H2,(H,29,33)(H,31,32)(H,34,35)/t24-,25-/m0/s1
Affinity DataIC50: 0.360nMAssay Description:Inhibition of neutral endopeptidase in human fibroblasts homogenates using glutaryl-Ala-Ala-Phe-4-methoxy-2-naphtylamide as substrate after 1 hrs by ...More data for this Ligand-Target Pair
TargetPolyphenol oxidase 2(Agaricus bisporus (Common mushroom))
Institute for Theoretical Medicine, Inc.

Curated by ChEMBL
LigandPNGBDBM50192743(3,4-Dihydroxybenzaldehyde | CHEBI:50205 | Protocat...)
Show SMILES Oc1ccc(C=O)cc1O
Show InChI InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H
Affinity DataIC50: 0.400nMAssay Description:Non-competitive inhibition of mushroom tyrosinaseMore data for this Ligand-Target Pair
TargetCysteinyl leukotriene receptor 1(Homo sapiens (Human))
Setsunan University

Curated by ChEMBL
LigandPNGBDBM50104883(CHEMBL3597616)
Show SMILES Cc1c(CC(O)=O)c2cccc(C#Cc3ccc(OCCCCc4cccc(Cl)c4C)cc3)c2n1CC(O)=O
Show InChI InChI=1S/C32H30ClNO5/c1-21-24(8-6-11-29(21)33)7-3-4-18-39-26-16-13-23(14-17-26)12-15-25-9-5-10-27-28(19-30(35)36)22(2)34(32(25)27)20-31(37)38/h5-6,8-11,13-14,16-17H,3-4,7,18-20H2,1-2H3,(H,35,36)(H,37,38)
Affinity DataIC50: 0.470nMAssay Description:Antagonist activity at human CysLT1 expressed in CHOK1 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins pri...More data for this Ligand-Target Pair
TargetCysteinyl leukotriene receptor 2(Homo sapiens (Human))
Ono Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50066911(CHEMBL3401689)
Show SMILES OC(=O)CCCN1CC(Oc2c(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)cccc12)c1nnn[nH]1
Show InChI InChI=1S/C30H32N6O5/c37-27(38)13-7-18-36-20-26(29-32-34-35-33-29)41-28-24(11-6-12-25(28)36)31-30(39)22-14-16-23(17-15-22)40-19-5-4-10-21-8-2-1-3-9-21/h1-3,6,8-9,11-12,14-17,26H,4-5,7,10,13,18-20H2,(H,31,39)(H,37,38)(H,32,33,34,35)
Affinity DataIC50: 0.490nMAssay Description:Antagonist activity at human CysLT2 receptor expressed in HEK293 cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubat...More data for this Ligand-Target Pair
TargetNeprilysin(Homo sapiens (Human))
Kao Corporation

Curated by ChEMBL
LigandPNGBDBM50354042(CHEMBL1829585)
Show SMILES C[C@@H](CNC(=O)[C@H](Cc1ccc(cc1)-c1ccccc1)N[C@@H](CCc1ccccc1)C(O)=O)C(O)=O
Show InChI InChI=1S/C29H32N2O5/c1-20(28(33)34)19-30-27(32)26(31-25(29(35)36)17-14-21-8-4-2-5-9-21)18-22-12-15-24(16-13-22)23-10-6-3-7-11-23/h2-13,15-16,20,25-26,31H,14,17-19H2,1H3,(H,30,32)(H,33,34)(H,35,36)/t20-,25-,26-/m0/s1
Affinity DataIC50: 0.510nMAssay Description:Inhibition of neutral endopeptidase in human fibroblasts homogenates using glutaryl-Ala-Ala-Phe-4-methoxy-2-naphtylamide as substrate after 1 hrs by ...More data for this Ligand-Target Pair
TargetSodium channel protein type 9 subunit alpha/subunit beta-1/subunit beta-2(Mus musculus)
Daiichi Sankyo Co., Ltd.

Curated by ChEMBL
LigandPNGBDBM50257179(CHEMBL2325622)
Show SMILES CN1CC(C1)n1nccc1-c1cc(Cl)ccc1Oc1cc(F)c(cc1F)S(=O)(=O)Nc1ncns1
Show InChI InChI=1S/C21H17ClF2N6O3S2/c1-29-9-13(10-29)30-17(4-5-26-30)14-6-12(22)2-3-18(14)33-19-7-16(24)20(8-15(19)23)35(31,32)28-21-25-11-27-34-21/h2-8,11,13H,9-10H2,1H3,(H,25,27,28)
Affinity DataIC50: 0.550nMAssay Description:Inhibition of mouse NaV1.7/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology methodMore data for this Ligand-Target Pair
TargetCysteinyl leukotriene receptor 1(Homo sapiens (Human))
Setsunan University

Curated by ChEMBL
LigandPNGBDBM50104872(CHEMBL3597535)
Show SMILES Cc1c(CCCC(O)=O)c2cccc(\C=C\c3ccc(OCCCCc4cccc(Cl)c4C)cc3)c2n1CC(O)=O
Show InChI InChI=1S/C34H36ClNO5/c1-23-26(9-6-13-31(23)35)8-3-4-21-41-28-19-16-25(17-20-28)15-18-27-10-5-12-30-29(11-7-14-32(37)38)24(2)36(34(27)30)22-33(39)40/h5-6,9-10,12-13,15-20H,3-4,7-8,11,14,21-22H2,1-2H3,(H,37,38)(H,39,40)/b18-15+
Affinity DataIC50: 0.560nMAssay Description:Antagonist activity at human CysLT1 expressed in CHOK1 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins pri...More data for this Ligand-Target Pair
TargetCysteinyl leukotriene receptor 1(Homo sapiens (Human))
Setsunan University

Curated by ChEMBL
LigandPNGBDBM50066947(CHEMBL3403186)
Show SMILES OC(=O)CCCN1CC(Oc2c(\C=C\c3ccc(OCCCCc4ccccc4)cc3)cccc12)c1nnn[nH]1
Show InChI InChI=1S/C31H33N5O4/c37-29(38)13-7-20-36-22-28(31-32-34-35-33-31)40-30-25(11-6-12-27(30)36)17-14-24-15-18-26(19-16-24)39-21-5-4-10-23-8-2-1-3-9-23/h1-3,6,8-9,11-12,14-19,28H,4-5,7,10,13,20-22H2,(H,37,38)(H,32,33,34,35)/b17-14+
Affinity DataIC50: 0.590nMAssay Description:Antagonist activity at human CysLT1 receptor expressed in CHO cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated ...More data for this Ligand-Target Pair
TargetCysteinyl leukotriene receptor 1(Homo sapiens (Human))
Setsunan University

Curated by ChEMBL
LigandPNGBDBM50104864(CHEMBL3597527)
Show SMILES Cc1c(Cl)cccc1CCCCOc1ccc(\C=C\c2cccc3c(CCCC(O)=O)cn(CC(O)=O)c23)cc1
Show InChI InChI=1S/C33H34ClNO5/c1-23-25(8-5-12-30(23)34)7-2-3-20-40-28-18-15-24(16-19-28)14-17-26-9-4-11-29-27(10-6-13-31(36)37)21-35(33(26)29)22-32(38)39/h4-5,8-9,11-12,14-19,21H,2-3,6-7,10,13,20,22H2,1H3,(H,36,37)(H,38,39)/b17-14+
Affinity DataIC50: 0.620nMAssay Description:Antagonist activity at human CysLT1 expressed in CHOK1 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins pri...More data for this Ligand-Target Pair
TargetCysteinyl leukotriene receptor 2(Homo sapiens (Human))
Ono Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50033089(CHEMBL3342959)
Show SMILES OC(=O)CCCN1CC(Oc2c(NC(=O)c3ccc(OCCCCCc4ccccc4)cc3)cccc12)C(O)=O
Show InChI InChI=1S/C31H34N2O7/c34-28(35)14-8-19-33-21-27(31(37)38)40-29-25(12-7-13-26(29)33)32-30(36)23-15-17-24(18-16-23)39-20-6-2-5-11-22-9-3-1-4-10-22/h1,3-4,7,9-10,12-13,15-18,27H,2,5-6,8,11,14,19-21H2,(H,32,36)(H,34,35)(H,37,38)
Affinity DataIC50: 0.620nMAssay Description:Antagonist activity at human CysLT2 receptor expressed in HEK293 cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubat...More data for this Ligand-Target Pair
TargetCysteinyl leukotriene receptor 1(Homo sapiens (Human))
Setsunan University

Curated by ChEMBL
LigandPNGBDBM50104910(CHEMBL3597623)
Show SMILES Cc1c(CCC(O)=O)c2cccc(C#Cc3ccc(OCCCCc4cccc(Cl)c4C)cc3)c2n1CCCC(O)=O
Show InChI InChI=1S/C35H36ClNO5/c1-24-27(9-6-12-32(24)36)8-3-4-23-42-29-18-15-26(16-19-29)14-17-28-10-5-11-31-30(20-21-34(40)41)25(2)37(35(28)31)22-7-13-33(38)39/h5-6,9-12,15-16,18-19H,3-4,7-8,13,20-23H2,1-2H3,(H,38,39)(H,40,41)
Affinity DataIC50: 0.790nMAssay Description:Antagonist activity at human CysLT1 expressed in CHOK1 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins pri...More data for this Ligand-Target Pair
TargetCysteinyl leukotriene receptor 1(Homo sapiens (Human))
Setsunan University

Curated by ChEMBL
LigandPNGBDBM50066911(CHEMBL3401689)
Show SMILES OC(=O)CCCN1CC(Oc2c(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)cccc12)c1nnn[nH]1
Show InChI InChI=1S/C30H32N6O5/c37-27(38)13-7-18-36-20-26(29-32-34-35-33-29)41-28-24(11-6-12-25(28)36)31-30(39)22-14-16-23(17-15-22)40-19-5-4-10-21-8-2-1-3-9-21/h1-3,6,8-9,11-12,14-17,26H,4-5,7,10,13,18-20H2,(H,31,39)(H,37,38)(H,32,33,34,35)
Affinity DataIC50: 0.790nMAssay Description:Antagonist activity at human CysLT2 receptor expressed in HEK293 cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubat...More data for this Ligand-Target Pair
TargetCysteinyl leukotriene receptor 1(Homo sapiens (Human))
Setsunan University

Curated by ChEMBL
LigandPNGBDBM50104869(CHEMBL3597532)
Show SMILES Cc1c(CCCC(O)=O)c2cccc(\C=C\c3ccc(OCCCCc4cc(F)c(F)c(F)c4F)cc3)c2n1CC(O)=O
Show InChI InChI=1S/C33H31F4NO5/c1-20-25(8-5-10-28(39)40)26-9-4-7-22(33(26)38(20)19-29(41)42)14-11-21-12-15-24(16-13-21)43-17-3-2-6-23-18-27(34)31(36)32(37)30(23)35/h4,7,9,11-16,18H,2-3,5-6,8,10,17,19H2,1H3,(H,39,40)(H,41,42)/b14-11+
Affinity DataIC50: 0.800nMAssay Description:Antagonist activity at human CysLT1 expressed in CHOK1 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins pri...More data for this Ligand-Target Pair
TargetCysteinyl leukotriene receptor 2(Homo sapiens (Human))
Ono Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50033094(CHEMBL3342964)
Show SMILES OC(=O)CCCN1C[C@H](Oc2c(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)cccc12)C(O)=O
Show InChI InChI=1S/C30H32N2O7/c33-27(34)13-7-18-32-20-26(30(36)37)39-28-24(11-6-12-25(28)32)31-29(35)22-14-16-23(17-15-22)38-19-5-4-10-21-8-2-1-3-9-21/h1-3,6,8-9,11-12,14-17,26H,4-5,7,10,13,18-20H2,(H,31,35)(H,33,34)(H,36,37)/t26-/m0/s1
Affinity DataIC50: 0.870nMAssay Description:Antagonist activity at human CysLT2 receptor expressed in HEK293 cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubat...More data for this Ligand-Target Pair
TargetCysteinyl leukotriene receptor 2(Homo sapiens (Human))
Ono Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50104905(CHEMBL3597618)
Show SMILES Cc1c(CCCC(O)=O)c2cccc(C#Cc3ccc(OCCCCc4cccc(Cl)c4C)cc3)c2n1CC(O)=O
Show InChI InChI=1S/C34H34ClNO5/c1-23-26(9-6-13-31(23)35)8-3-4-21-41-28-19-16-25(17-20-28)15-18-27-10-5-12-30-29(11-7-14-32(37)38)24(2)36(34(27)30)22-33(39)40/h5-6,9-10,12-13,16-17,19-20H,3-4,7-8,11,14,21-22H2,1-2H3,(H,37,38)(H,39,40)
Affinity DataIC50: 0.880nMAssay Description:Antagonist activity at human CysLT2 expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins pr...More data for this Ligand-Target Pair
TargetCysteinyl leukotriene receptor 2(Homo sapiens (Human))
Ono Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50104883(CHEMBL3597616)
Show SMILES Cc1c(CC(O)=O)c2cccc(C#Cc3ccc(OCCCCc4cccc(Cl)c4C)cc3)c2n1CC(O)=O
Show InChI InChI=1S/C32H30ClNO5/c1-21-24(8-6-11-29(21)33)7-3-4-18-39-26-16-13-23(14-17-26)12-15-25-9-5-10-27-28(19-30(35)36)22(2)34(32(25)27)20-31(37)38/h5-6,8-11,13-14,16-17H,3-4,7,18-20H2,1-2H3,(H,35,36)(H,37,38)
Affinity DataIC50: 0.890nMAssay Description:Antagonist activity at human CysLT2 expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins pr...More data for this Ligand-Target Pair
TargetCysteinyl leukotriene receptor 1(Homo sapiens (Human))
Setsunan University

Curated by ChEMBL
LigandPNGBDBM50104839(CHEMBL3597525)
Show SMILES OC(=O)CCCc1cn(CC(O)=O)c2c(\C=C\c3ccc(OCCCCc4c(F)ccc(F)c4F)cc3)cccc12
Show InChI InChI=1S/C32H30F3NO5/c33-27-16-17-28(34)31(35)26(27)7-1-2-18-41-24-14-11-21(12-15-24)10-13-22-5-3-8-25-23(6-4-9-29(37)38)19-36(32(22)25)20-30(39)40/h3,5,8,10-17,19H,1-2,4,6-7,9,18,20H2,(H,37,38)(H,39,40)/b13-10+
Affinity DataIC50: 1nMAssay Description:Antagonist activity at human CysLT1 expressed in CHOK1 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins pri...More data for this Ligand-Target Pair
TargetCysteinyl leukotriene receptor 2(Homo sapiens (Human))
Ono Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50104867(CHEMBL3597530)
Show SMILES Cc1c(CCCC(O)=O)c2cccc(\C=C\c3ccc(OCCCCc4c(F)ccc(F)c4F)cc3)c2n1CC(O)=O
Show InChI InChI=1S/C33H32F3NO5/c1-21-25(8-5-10-30(38)39)26-9-4-6-23(33(26)37(21)20-31(40)41)14-11-22-12-15-24(16-13-22)42-19-3-2-7-27-28(34)17-18-29(35)32(27)36/h4,6,9,11-18H,2-3,5,7-8,10,19-20H2,1H3,(H,38,39)(H,40,41)/b14-11+
Affinity DataIC50: 1nMAssay Description:Antagonist activity at human CysLT2 expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins pr...More data for this Ligand-Target Pair
TargetCysteinyl leukotriene receptor 1(Homo sapiens (Human))
Setsunan University

Curated by ChEMBL
LigandPNGBDBM50033083(CHEMBL3342953)
Show SMILES OC(=O)CCCC(=O)N1CC(Oc2c(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)cccc12)C(O)=O
Show InChI InChI=1S/C31H32N2O8/c34-27(13-7-14-28(35)36)33-20-26(31(38)39)41-29-24(11-6-12-25(29)33)32-30(37)22-15-17-23(18-16-22)40-19-5-4-10-21-8-2-1-3-9-21/h1-3,6,8-9,11-12,15-18,26H,4-5,7,10,13-14,19-20H2,(H,32,37)(H,35,36)(H,38,39)
Affinity DataIC50: 1nMAssay Description:Antagonist activity at human CysLT1 receptor expressed in CHO cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated ...More data for this Ligand-Target Pair
TargetCysteinyl leukotriene receptor 1(Homo sapiens (Human))
Setsunan University

Curated by ChEMBL
LigandPNGBDBM50104920(CHEMBL3597633)
Show SMILES Cc1c(CCCC(O)=O)c2cccc(C#Cc3ccc(OCCCCc4cccc(F)c4C)cc3)c2n1CCCC(O)=O
Show InChI InChI=1S/C36H38FNO5/c1-25-28(10-6-14-33(25)37)9-3-4-24-43-30-21-18-27(19-22-30)17-20-29-11-5-13-32-31(12-7-15-34(39)40)26(2)38(36(29)32)23-8-16-35(41)42/h5-6,10-11,13-14,18-19,21-22H,3-4,7-9,12,15-16,23-24H2,1-2H3,(H,39,40)(H,41,42)
Affinity DataIC50: 1.10nMAssay Description:Antagonist activity at human CysLT1 expressed in CHOK1 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins pri...More data for this Ligand-Target Pair
TargetCysteinyl leukotriene receptor 1(Homo sapiens (Human))
Setsunan University

Curated by ChEMBL
LigandPNGBDBM50104871(CHEMBL3597534)
Show SMILES Cc1c(CCCC(O)=O)c2cccc(\C=C\c3ccc(OCCCCc4cccc(F)c4C)cc3)c2n1CC(O)=O
Show InChI InChI=1S/C34H36FNO5/c1-23-26(9-6-13-31(23)35)8-3-4-21-41-28-19-16-25(17-20-28)15-18-27-10-5-12-30-29(11-7-14-32(37)38)24(2)36(34(27)30)22-33(39)40/h5-6,9-10,12-13,15-20H,3-4,7-8,11,14,21-22H2,1-2H3,(H,37,38)(H,39,40)/b18-15+
Affinity DataIC50: 1.10nMAssay Description:Antagonist activity at human CysLT1 expressed in CHOK1 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins pri...More data for this Ligand-Target Pair
TargetCysteinyl leukotriene receptor 1(Homo sapiens (Human))
Setsunan University

Curated by ChEMBL
LigandPNGBDBM50033060(CHEMBL3342952)
Show SMILES OC(=O)CCC(=O)N1CC(Oc2c(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)cccc12)C(O)=O
Show InChI InChI=1S/C30H30N2O8/c33-26(16-17-27(34)35)32-19-25(30(37)38)40-28-23(10-6-11-24(28)32)31-29(36)21-12-14-22(15-13-21)39-18-5-4-9-20-7-2-1-3-8-20/h1-3,6-8,10-15,25H,4-5,9,16-19H2,(H,31,36)(H,34,35)(H,37,38)
Affinity DataIC50: 1.40nMAssay Description:Antagonist activity at human CysLT1 receptor expressed in CHO cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated ...More data for this Ligand-Target Pair
TargetCysteinyl leukotriene receptor 1(Homo sapiens (Human))
Setsunan University

Curated by ChEMBL
LigandPNGBDBM50104836(CHEMBL3597522)
Show SMILES OC(=O)CCCc1cn(CC(O)=O)c2c(\C=C\c3ccc(OCCCCOc4ccccc4)cc3)cccc12
Show InChI InChI=1S/C32H33NO6/c34-30(35)13-7-9-26-22-33(23-31(36)37)32-25(8-6-12-29(26)32)17-14-24-15-18-28(19-16-24)39-21-5-4-20-38-27-10-2-1-3-11-27/h1-3,6,8,10-12,14-19,22H,4-5,7,9,13,20-21,23H2,(H,34,35)(H,36,37)/b17-14+
Affinity DataIC50: 1.5nMAssay Description:Antagonist activity at human CysLT1 expressed in CHOK1 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins pri...More data for this Ligand-Target Pair
TargetCysteinyl leukotriene receptor 1(Homo sapiens (Human))
Setsunan University

Curated by ChEMBL
LigandPNGBDBM50104911(CHEMBL3597624)
Show SMILES Cc1c(CCCC(O)=O)c2cccc(C#Cc3ccc(OCCCCc4cccc(Cl)c4C)cc3)c2n1CCCC(O)=O
Show InChI InChI=1S/C36H38ClNO5/c1-25-28(10-6-14-33(25)37)9-3-4-24-43-30-21-18-27(19-22-30)17-20-29-11-5-13-32-31(12-7-15-34(39)40)26(2)38(36(29)32)23-8-16-35(41)42/h5-6,10-11,13-14,18-19,21-22H,3-4,7-9,12,15-16,23-24H2,1-2H3,(H,39,40)(H,41,42)
Affinity DataIC50: 1.5nMAssay Description:Antagonist activity at human CysLT1 expressed in CHOK1 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins pri...More data for this Ligand-Target Pair
TargetCysteinyl leukotriene receptor 2(Homo sapiens (Human))
Ono Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50104869(CHEMBL3597532)
Show SMILES Cc1c(CCCC(O)=O)c2cccc(\C=C\c3ccc(OCCCCc4cc(F)c(F)c(F)c4F)cc3)c2n1CC(O)=O
Show InChI InChI=1S/C33H31F4NO5/c1-20-25(8-5-10-28(39)40)26-9-4-7-22(33(26)38(20)19-29(41)42)14-11-21-12-15-24(16-13-21)43-17-3-2-6-23-18-27(34)31(36)32(37)30(23)35/h4,7,9,11-16,18H,2-3,5-6,8,10,17,19H2,1H3,(H,39,40)(H,41,42)/b14-11+
Affinity DataIC50: 1.5nMAssay Description:Antagonist activity at human CysLT2 expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins pr...More data for this Ligand-Target Pair
TargetCysteinyl leukotriene receptor 1(Homo sapiens (Human))
Setsunan University

Curated by ChEMBL
LigandPNGBDBM50104870(CHEMBL3597533)
Show SMILES Cc1c(CCCC(O)=O)c2cccc(\C=C\c3ccc(OCCCCc4c(F)cc(F)c(F)c4F)cc3)c2n1CC(O)=O
Show InChI InChI=1S/C33H31F4NO5/c1-20-24(8-5-10-29(39)40)25-9-4-6-22(33(25)38(20)19-30(41)42)14-11-21-12-15-23(16-13-21)43-17-3-2-7-26-27(34)18-28(35)32(37)31(26)36/h4,6,9,11-16,18H,2-3,5,7-8,10,17,19H2,1H3,(H,39,40)(H,41,42)/b14-11+
Affinity DataIC50: 1.60nMAssay Description:Antagonist activity at human CysLT1 expressed in CHOK1 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins pri...More data for this Ligand-Target Pair
TargetCysteinyl leukotriene receptor 1(Homo sapiens (Human))
Setsunan University

Curated by ChEMBL
LigandPNGBDBM50104921(CHEMBL3597634)
Show SMILES Cc1c(CCCC(O)=O)c2c(F)ccc(C#Cc3ccc(OCCCCc4cccc(F)c4C)cc3)c2n1CCCC(O)=O
Show InChI InChI=1S/C36H37F2NO5/c1-24-27(9-5-11-31(24)37)8-3-4-23-44-29-19-15-26(16-20-29)14-17-28-18-21-32(38)35-30(10-6-12-33(40)41)25(2)39(36(28)35)22-7-13-34(42)43/h5,9,11,15-16,18-21H,3-4,6-8,10,12-13,22-23H2,1-2H3,(H,40,41)(H,42,43)
Affinity DataIC50: 1.70nMAssay Description:Antagonist activity at human CysLT1 expressed in CHOK1 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins pri...More data for this Ligand-Target Pair
TargetCysteinyl leukotriene receptor 1(Homo sapiens (Human))
Setsunan University

Curated by ChEMBL
LigandPNGBDBM50009073(4-(5-cyclopentyloxycarbonylamino-1-methyl-1H-indol...)
Show SMILES COc1cc(ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12)C(=O)NS(=O)(=O)c1ccccc1C
Show InChI InChI=1S/C31H33N3O6S/c1-20-8-4-7-11-29(20)41(37,38)33-30(35)22-13-12-21(28(17-22)39-3)16-23-19-34(2)27-15-14-24(18-26(23)27)32-31(36)40-25-9-5-6-10-25/h4,7-8,11-15,17-19,25H,5-6,9-10,16H2,1-3H3,(H,32,36)(H,33,35)
Affinity DataIC50: 1.90nMAssay Description:Antagonist activity at human CysLT1More data for this Ligand-Target Pair
TargetSodium channel subunit beta-2(Homo sapiens)
Daiichi Sankyo Co., Ltd.

Curated by ChEMBL
LigandPNGBDBM50257179(CHEMBL2325622)
Show SMILES CN1CC(C1)n1nccc1-c1cc(Cl)ccc1Oc1cc(F)c(cc1F)S(=O)(=O)Nc1ncns1
Show InChI InChI=1S/C21H17ClF2N6O3S2/c1-29-9-13(10-29)30-17(4-5-26-30)14-6-12(22)2-3-18(14)33-19-7-16(24)20(8-15(19)23)35(31,32)28-21-25-11-27-34-21/h2-8,11,13H,9-10H2,1H3,(H,25,27,28)
Affinity DataIC50: 1.90nMAssay Description:Inhibition of human NaV1.7/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology methodMore data for this Ligand-Target Pair
TargetCysteinyl leukotriene receptor 1(GUINEA PIG)
Setsunan University

Curated by ChEMBL
LigandPNGBDBM50104920(CHEMBL3597633)
Show SMILES Cc1c(CCCC(O)=O)c2cccc(C#Cc3ccc(OCCCCc4cccc(F)c4C)cc3)c2n1CCCC(O)=O
Show InChI InChI=1S/C36H38FNO5/c1-25-28(10-6-14-33(25)37)9-3-4-24-43-30-21-18-27(19-22-30)17-20-29-11-5-13-32-31(12-7-15-34(39)40)26(2)38(36(29)32)23-8-16-35(41)42/h5-6,10-11,13-14,18-19,21-22H,3-4,7-9,12,15-16,23-24H2,1-2H3,(H,39,40)(H,41,42)
Affinity DataIC50: 2nMAssay Description:Antagonist activity at guinea pig CysLT1 expressed in CHOK1 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 min...More data for this Ligand-Target Pair
TargetNeprilysin(Homo sapiens (Human))
Kao Corporation

Curated by ChEMBL
LigandPNGBDBM50251742((3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydro...)
Show SMILES CC(C)C[C@H](NP(O)(=O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C23H34N3O10P/c1-11(2)8-16(26-37(33,34)36-23-20(29)19(28)18(27)12(3)35-23)21(30)25-17(22(31)32)9-13-10-24-15-7-5-4-6-14(13)15/h4-7,10-12,16-20,23-24,27-29H,8-9H2,1-3H3,(H,25,30)(H,31,32)(H2,26,33,34)/t12-,16-,17-,18-,19+,20+,23-/m0/s1
Affinity DataIC50: 2nMAssay Description:Inhibition of neutral endopeptidase in human fibroblasts homogenates using glutaryl-Ala-Ala-Phe-4-methoxy-2-naphtylamide as substrate after 1 hrs by ...More data for this Ligand-Target Pair
TargetCysteinyl leukotriene receptor 2(Homo sapiens (Human))
Ono Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50104839(CHEMBL3597525)
Show SMILES OC(=O)CCCc1cn(CC(O)=O)c2c(\C=C\c3ccc(OCCCCc4c(F)ccc(F)c4F)cc3)cccc12
Show InChI InChI=1S/C32H30F3NO5/c33-27-16-17-28(34)31(35)26(27)7-1-2-18-41-24-14-11-21(12-15-24)10-13-22-5-3-8-25-23(6-4-9-29(37)38)19-36(32(22)25)20-30(39)40/h3,5,8,10-17,19H,1-2,4,6-7,9,18,20H2,(H,37,38)(H,39,40)/b13-10+
Affinity DataIC50: 2.10nMAssay Description:Antagonist activity at human CysLT2 expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins pr...More data for this Ligand-Target Pair
TargetCysteinyl leukotriene receptor 2(Homo sapiens (Human))
Ono Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50104870(CHEMBL3597533)
Show SMILES Cc1c(CCCC(O)=O)c2cccc(\C=C\c3ccc(OCCCCc4c(F)cc(F)c(F)c4F)cc3)c2n1CC(O)=O
Show InChI InChI=1S/C33H31F4NO5/c1-20-24(8-5-10-29(39)40)25-9-4-6-22(33(25)38(20)19-30(41)42)14-11-21-12-15-23(16-13-21)43-17-3-2-7-26-27(34)18-28(35)32(37)31(26)36/h4,6,9,11-16,18H,2-3,5,7-8,10,17,19H2,1H3,(H,39,40)(H,41,42)/b14-11+
Affinity DataIC50: 2.20nMAssay Description:Antagonist activity at human CysLT2 expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins pr...More data for this Ligand-Target Pair
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