Compile Data Set for Download or QSAR
Found 692 of ic50 for UniProtKB: Q13936
LigandPNGBDBM50227255(CHEMBL102907)
Show SMILES CO\C(O)=C1\C(C(C(=O)OCC(C)C)=C(C)N=C1C)c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C20H24N2O6/c1-11(2)10-28-20(24)17-13(4)21-12(3)16(19(23)27-5)18(17)14-7-6-8-15(9-14)22(25)26/h6-9,11,18,23H,10H2,1-5H3/b19-16+
Affinity DataIC50: 0.00810nMAssay Description:Inhibition of [3H]nitrendipine binding to guinea pig ileal longitudinal smooth muscleMore data for this Ligand-Target Pair
LigandPNGBDBM50227481(CHEMBL286157)
Show SMILES CCCCCCCCO\C(O)=C1\C(C(C(=O)OCC)=C(C)N=C1C)c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C25H34N2O6/c1-5-7-8-9-10-11-15-33-25(29)22-18(4)26-17(3)21(24(28)32-6-2)23(22)19-13-12-14-20(16-19)27(30)31/h12-14,16,23,29H,5-11,15H2,1-4H3/b25-22+
Affinity DataIC50: 0.0100nMAssay Description:Inhibition of [3H]nitrendipine binding to L-type calcium channel of guinea pig ileal longitudinal smooth muscleMore data for this Ligand-Target Pair
LigandPNGBDBM50227261(CHEMBL317044)
Show SMILES CO\C(O)=C1\C(C(C(=O)OCC(C)C)=C(C)N=C1C)c1cccc(c1)C#N
Show InChI InChI=1S/C21H24N2O4/c1-12(2)11-27-21(25)18-14(4)23-13(3)17(20(24)26-5)19(18)16-8-6-7-15(9-16)10-22/h6-9,12,19,24H,11H2,1-5H3/b20-17+
Affinity DataIC50: 0.0130nMAssay Description:Inhibition of [3H]nitrendipine binding to guinea pig ileal longitudinal smooth muscleMore data for this Ligand-Target Pair
LigandPNGBDBM50227259(CHEMBL441428)
Show SMILES CO\C(O)=C1\C(C(C(=O)OCC(C)C)=C(C)N=C1C)c1ccccc1[N+]([O-])=O
Show InChI InChI=1S/C20H24N2O6/c1-11(2)10-28-20(24)17-13(4)21-12(3)16(19(23)27-5)18(17)14-8-6-7-9-15(14)22(25)26/h6-9,11,18,23H,10H2,1-5H3/b19-16+
Affinity DataIC50: 0.0150nMAssay Description:Inhibition of [3H]nitrendipine binding to guinea pig ileal longitudinal smooth muscleMore data for this Ligand-Target Pair
LigandPNGBDBM50227474(CHEMBL286598)
Show SMILES CCO\C(O)=C1\C(C(C(=O)OCCO\C(O)=C2\C(C(C(=O)OC(C)C)=C(C)N=C2C)c2cccc(c2)[N+]([O-])=O)=C(C)N=C1C)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C37H40N4O12/c1-8-50-34(42)28-20(4)38-21(5)29(32(28)24-12-14-26(15-13-24)40(46)47)35(43)51-16-17-52-36(44)30-22(6)39-23(7)31(37(45)53-19(2)3)33(30)25-10-9-11-27(18-25)41(48)49/h9-15,18-19,32-33,42,44H,8,16-17H2,1-7H3/b34-28+,36-30+
Affinity DataIC50: 0.0170nMAssay Description:Inhibition of [3H]nitrendipine binding to L-type calcium channel of guinea pig ileal longitudinal smooth muscleMore data for this Ligand-Target Pair
LigandPNGBDBM50227478(CHEMBL37402)
Show SMILES CCO\C(O)=C1\C(C(C(=O)OCCCCO\C(O)=C2\C(C(C(=O)OCC)=C(C)N=C2C)c2cccc(c2)[N+]([O-])=O)=C(C)N=C1C)c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C38H42N4O12/c1-7-51-35(43)29-21(3)39-23(5)31(33(29)25-13-11-15-27(19-25)41(47)48)37(45)53-17-9-10-18-54-38(46)32-24(6)40-22(4)30(36(44)52-8-2)34(32)26-14-12-16-28(20-26)42(49)50/h11-16,19-20,33-34,43,46H,7-10,17-18H2,1-6H3/b35-29+,38-32+
Affinity DataIC50: 0.0220nMAssay Description:Inhibition of [3H]nitrendipine binding to L-type calcium channel of guinea pig ileal longitudinal smooth muscleMore data for this Ligand-Target Pair
LigandPNGBDBM50227256(CHEMBL103806)
Show SMILES CO\C(O)=C1\C(C(C(=O)OCC(C)C)=C(C)N=C1C)c1ccccc1C(F)(F)F
Show InChI InChI=1S/C21H24F3NO4/c1-11(2)10-29-20(27)17-13(4)25-12(3)16(19(26)28-5)18(17)14-8-6-7-9-15(14)21(22,23)24/h6-9,11,18,26H,10H2,1-5H3/b19-16+
Affinity DataIC50: 0.0270nMAssay Description:Inhibition of [3H]nitrendipine binding to guinea pig ileal longitudinal smooth muscleMore data for this Ligand-Target Pair
LigandPNGBDBM50227480(CHEMBL37899)
Show SMILES CCO\C(O)=C1\C(C(C(=O)OCCCCCCCCO\C(O)=C2\C(C(C(=O)OCC)=C(C)N=C2C)c2cccc(c2)[N+]([O-])=O)=C(C)N=C1C)c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C42H50N4O12/c1-7-55-39(47)33-25(3)43-27(5)35(37(33)29-17-15-19-31(23-29)45(51)52)41(49)57-21-13-11-9-10-12-14-22-58-42(50)36-28(6)44-26(4)34(40(48)56-8-2)38(36)30-18-16-20-32(24-30)46(53)54/h15-20,23-24,37-38,47,50H,7-14,21-22H2,1-6H3/b39-33+,42-36+
Affinity DataIC50: 0.0300nMAssay Description:Inhibition of [3H]nitrendipine binding to L-type calcium channel of guinea pig ileal longitudinal smooth muscleMore data for this Ligand-Target Pair
LigandPNGBDBM50227476(CHEMBL204616)
Show SMILES CCO\C(O)=C1\C(C(C(=O)OCCCCCCCCCCO\C(O)=C2\C(C(C(=O)OCC)=C(C)N=C2C)c2cccc(c2)[N+]([O-])=O)=C(C)N=C1C)c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C44H54N4O12/c1-7-57-41(49)35-27(3)45-29(5)37(39(35)31-19-17-21-33(25-31)47(53)54)43(51)59-23-15-13-11-9-10-12-14-16-24-60-44(52)38-30(6)46-28(4)36(42(50)58-8-2)40(38)32-20-18-22-34(26-32)48(55)56/h17-22,25-26,39-40,49,52H,7-16,23-24H2,1-6H3/b41-35+,44-38+
Affinity DataIC50: 0.0330nMAssay Description:Inhibition of [3H]nitrendipine binding to L-type calcium channel of guinea pig ileal longitudinal smooth muscleMore data for this Ligand-Target Pair
LigandPNGBDBM50227479(CHEMBL35368)
Show SMILES CCO\C(O)=C1\C(C(C(=O)OCCCCCCO\C(O)=C2\C(C(C(=O)OCC)=C(C)N=C2C)c2cccc(c2)[N+]([O-])=O)=C(C)N=C1C)c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C40H46N4O12/c1-7-53-37(45)31-23(3)41-25(5)33(35(31)27-15-13-17-29(21-27)43(49)50)39(47)55-19-11-9-10-12-20-56-40(48)34-26(6)42-24(4)32(38(46)54-8-2)36(34)28-16-14-18-30(22-28)44(51)52/h13-18,21-22,35-36,45,48H,7-12,19-20H2,1-6H3/b37-31+,40-34+
Affinity DataIC50: 0.0450nMAssay Description:Inhibition of [3H]nitrendipine binding to L-type calcium channel of guinea pig ileal longitudinal smooth muscleMore data for this Ligand-Target Pair
LigandPNGBDBM50227473(CHEMBL1099207)
Show SMILES CCOC(=O)C1=C(C)NC(C)=C(C1c1cccc(c1)[N+]([O-])=O)C(=O)OCC
Show InChI InChI=1S/C19H22N2O6/c1-5-26-18(22)15-11(3)20-12(4)16(19(23)27-6-2)17(15)13-8-7-9-14(10-13)21(24)25/h7-10,17,20H,5-6H2,1-4H3
Affinity DataIC50: 0.0460nMAssay Description:Inhibition of [3H]nitrendipine binding to L-type calcium channel of guinea pig ileal longitudinal smooth muscleMore data for this Ligand-Target Pair
LigandPNGBDBM50227475(CHEMBL285868)
Show SMILES CCO\C(O)=C1\C(C(C(=O)OCCCCCCCCCCCCO\C(O)=C2\C(C(C(=O)OCC)=C(C)N=C2C)c2cccc(c2)[N+]([O-])=O)=C(C)N=C1C)c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C46H58N4O12/c1-7-59-43(51)37-29(3)47-31(5)39(41(37)33-21-19-23-35(27-33)49(55)56)45(53)61-25-17-15-13-11-9-10-12-14-16-18-26-62-46(54)40-32(6)48-30(4)38(44(52)60-8-2)42(40)34-22-20-24-36(28-34)50(57)58/h19-24,27-28,41-42,51,54H,7-18,25-26H2,1-6H3/b43-37+,46-40+
Affinity DataIC50: 0.0500nMAssay Description:Inhibition of [3H]nitrendipine binding to L-type calcium channel of guinea pig ileal longitudinal smooth muscleMore data for this Ligand-Target Pair
LigandPNGBDBM50227257(CHEMBL321999)
Show SMILES CO\C(O)=C1\C(C(C(=O)OCC(C)C)=C(C)N=C1C)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C21H24F3NO4/c1-11(2)10-29-20(27)17-13(4)25-12(3)16(19(26)28-5)18(17)14-7-6-8-15(9-14)21(22,23)24/h6-9,11,18,26H,10H2,1-5H3/b19-16+
Affinity DataIC50: 0.140nMAssay Description:Inhibition of [3H]nitrendipine binding to guinea pig ileal longitudinal smooth muscleMore data for this Ligand-Target Pair
LigandPNGBDBM50318494(3-ethyl 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,...)
Show SMILES CCOC(=O)C1=C(C)N=C(C)C(C1c1cccc(c1)[N+]([O-])=O)C(=O)OC
Show InChI InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,14,16H,5H2,1-4H3
Affinity DataIC50: 0.150nMAssay Description:Inhibition of [3H]nitrendipine binding to L-type calcium channel of guinea pig ileal longitudinal smooth muscleMore data for this Ligand-Target Pair
LigandPNGBDBM50227262(CHEMBL105444)
Show SMILES CO\C(O)=C1\C(C(C(=O)OCC(C)C)=C(C)N=C1C)c1ccccc1
Show InChI InChI=1S/C20H25NO4/c1-12(2)11-25-20(23)17-14(4)21-13(3)16(19(22)24-5)18(17)15-9-7-6-8-10-15/h6-10,12,18,22H,11H2,1-5H3/b19-16+
Affinity DataIC50: 0.25nMAssay Description:Inhibition of [3H]nitrendipine binding to guinea pig ileal longitudinal smooth muscleMore data for this Ligand-Target Pair
LigandPNGBDBM50318494(3-ethyl 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,...)
Show SMILES CCOC(=O)C1=C(C)N=C(C)C(C1c1cccc(c1)[N+]([O-])=O)C(=O)OC
Show InChI InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,14,16H,5H2,1-4H3
Affinity DataIC50: 0.350nMAssay Description:Inhibition of voltage-gated L-type Ca channel (species unknown)More data for this Ligand-Target Pair
LigandPNGBDBM50227477(CHEMBL35123)
Show SMILES CCO\C(O)=C1\C(C(C(=O)OCCO\C(O)=C2\C(C(C(=O)OCC)=C(C)N=C2C)c2cccc(c2)[N+]([O-])=O)=C(C)N=C1C)c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C36H38N4O12/c1-7-49-33(41)27-19(3)37-21(5)29(31(27)23-11-9-13-25(17-23)39(45)46)35(43)51-15-16-52-36(44)30-22(6)38-20(4)28(34(42)50-8-2)32(30)24-12-10-14-26(18-24)40(47)48/h9-14,17-18,31-32,41,44H,7-8,15-16H2,1-6H3/b33-27+,36-30+
Affinity DataIC50: 0.390nMAssay Description:Inhibition of [3H]nitrendipine binding to L-type calcium channel of guinea pig ileal longitudinal smooth muscleMore data for this Ligand-Target Pair
LigandPNGBDBM50318494(3-ethyl 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,...)
Show SMILES CCOC(=O)C1=C(C)N=C(C)C(C1c1cccc(c1)[N+]([O-])=O)C(=O)OC
Show InChI InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,14,16H,5H2,1-4H3
Affinity DataIC50: 1nMAssay Description:In vitro vasorelaxant activity (calcium channel blocking activity) was determined with potassium-depolarized rabbit thoracic aortaMore data for this Ligand-Target Pair
LigandPNGBDBM50228791(CHEMBL329897)
Show SMILES CCO\C(O)=C1\C(N(C(=O)OCC)C(=S)N=C1C)c1cccc(Cl)c1Cl
Show InChI InChI=1S/C17H18Cl2N2O4S/c1-4-24-15(22)12-9(3)20-16(26)21(17(23)25-5-2)14(12)10-7-6-8-11(18)13(10)19/h6-8,14,22H,4-5H2,1-3H3/b15-12+
Affinity DataIC50: 1.5nMAssay Description:In vitro vasorelaxant activity (voltage-gated calcium channel blocking activity) was determined with potassium-depolarized rabbit thoracic aortaMore data for this Ligand-Target Pair
LigandPNGBDBM50227260(CHEMBL319033)
Show SMILES CO\C(O)=C1\C(C(C(=O)OCC(C)C)=C(C)N=C1C)c1ccc(F)cc1
Show InChI InChI=1S/C20H24FNO4/c1-11(2)10-26-20(24)17-13(4)22-12(3)16(19(23)25-5)18(17)14-6-8-15(21)9-7-14/h6-9,11,18,23H,10H2,1-5H3/b19-16+
Affinity DataIC50: 1.5nMAssay Description:Inhibition of [3H]nitrendipine binding to guinea pig ileal longitudinal smooth muscleMore data for this Ligand-Target Pair
LigandPNGBDBM50228797(CHEMBL89260)
Show SMILES CCOC(=O)N1C(\C(=C(/O)OC(C)C)C(C)=NC1=S)c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C18H21N3O6S/c1-5-26-18(23)20-15(12-7-6-8-13(9-12)21(24)25)14(11(4)19-17(20)28)16(22)27-10(2)3/h6-10,15,22H,5H2,1-4H3/b16-14+
Affinity DataIC50: 1.70nMAssay Description:In vitro vasorelaxant activity (voltage-gated calcium channel blocking activity) was determined with potassium-depolarized rabbit thoracic aortaMore data for this Ligand-Target Pair
LigandPNGBDBM50228807(CHEMBL2092901)
Show SMILES CCOC(=O)N1[C@@H](\C(=C(/O)OC(C)C)C(C)=NC1=S)c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C18H21N3O6S/c1-5-26-18(23)20-15(12-7-6-8-13(9-12)21(24)25)14(11(4)19-17(20)28)16(22)27-10(2)3/h6-10,15,22H,5H2,1-4H3/b16-14+/t15-/m1/s1
Affinity DataIC50: 2nMAssay Description:In vitro vasorelaxant activity (calcium channel blocking activity) was determined with potassium-depolarized rabbit thoracic aortaMore data for this Ligand-Target Pair
LigandPNGBDBM327851(US9663479, Formula 2 peak 2 (chiral))
Show SMILES CCC1=CC2C(C[C@]2(CN)Cc2nn[nH]n2)C1
Affinity DataIC50: 2.10nMAssay Description:This section describes a scintillation proximity assay (SPA) to measure [3H] gabapentin ([3H]GBP) binding to membranes containing α2δ-1 and...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetVoltage-dependent L-type calcium channel subunit alpha-1C(Homo sapiens (Human))
Jagiellonian University

Curated by ChEMBL
LigandPNGBDBM50436176(Dynacirc | Dynacirc Cr | ISRADIPINE | Isrodipine |...)
Show SMILES COC(=O)C1=C(C)NC(C)=C(C1c1cccc2nonc12)C(=O)OC(C)C
Show InChI InChI=1S/C19H21N3O5/c1-9(2)26-19(24)15-11(4)20-10(3)14(18(23)25-5)16(15)12-7-6-8-13-17(12)22-27-21-13/h6-9,16,20H,1-5H3
Affinity DataIC50: 2.20nMAssay Description:Inhibition of L-type calcium channel measured using 2-electrode voltage-clamp in human embryonic kidney cells heterologically expressing alpha-1C sub...More data for this Ligand-Target Pair
LigandPNGBDBM50227258(CHEMBL102498)
Show SMILES CO\C(O)=C1\C(C(C(=O)OCC(C)C)=C(C)N=C1C)c1cccc(OC)c1
Show InChI InChI=1S/C21H27NO5/c1-12(2)11-27-21(24)18-14(4)22-13(3)17(20(23)26-6)19(18)15-8-7-9-16(10-15)25-5/h7-10,12,19,23H,11H2,1-6H3/b20-17+
Affinity DataIC50: 2.30nMAssay Description:Inhibition of [3H]nitrendipine binding to guinea pig ileal longitudinal smooth muscleMore data for this Ligand-Target Pair
LigandPNGBDBM50228801(CHEMBL89049)
Show SMILES CCOC(=O)N1C(C(C(=O)OC(C)C)=C(C)NC1=O)c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C18H21N3O7/c1-5-27-18(24)20-15(12-7-6-8-13(9-12)21(25)26)14(11(4)19-17(20)23)16(22)28-10(2)3/h6-10,15H,5H2,1-4H3,(H,19,23)
Affinity DataIC50: 2.60nMAssay Description:In vitro vasorelaxant activity (voltage-gated calcium channel blocking activity) was determined with potassium-depolarized rabbit thoracic aortaMore data for this Ligand-Target Pair
LigandPNGBDBM50228811(CHEMBL84906)
Show SMILES CCO\C(O)=C1\C(N(C(=O)OCC)C(=S)N=C1C)c1cccc(c1Cl)[N+]([O-])=O
Show InChI InChI=1S/C17H18ClN3O6S/c1-4-26-15(22)12-9(3)19-16(28)20(17(23)27-5-2)14(12)10-7-6-8-11(13(10)18)21(24)25/h6-8,14,22H,4-5H2,1-3H3/b15-12+
Affinity DataIC50: 2.70nMAssay Description:In vitro vasorelaxant activity (voltage-gated calcium channel blocking activity) was determined with potassium-depolarized rabbit thoracic aortaMore data for this Ligand-Target Pair
LigandPNGBDBM50227254(CHEMBL318521)
Show SMILES CO\C(O)=C1\C(C(C(=O)OCC(C)C)=C(C)N=C1C)c1ccc(Cl)cc1
Show InChI InChI=1S/C20H24ClNO4/c1-11(2)10-26-20(24)17-13(4)22-12(3)16(19(23)25-5)18(17)14-6-8-15(21)9-7-14/h6-9,11,18,23H,10H2,1-5H3/b19-16+
Affinity DataIC50: 2.80nMAssay Description:Inhibition of [3H]nitrendipine binding to guinea pig ileal longitudinal smooth muscleMore data for this Ligand-Target Pair
TargetVoltage-dependent L-type calcium channel subunit alpha-1C(Homo sapiens (Human))
Jagiellonian University

Curated by ChEMBL
LigandPNGBDBM50101963(BAY-K-5552 | CHEBI:76917 | Nisoldipine | Sular)
Show SMILES COC(=O)C1=C(C)NC(C)=C(C1c1ccccc1[N+]([O-])=O)C(=O)OCC(C)C
Show InChI InChI=1S/C20H24N2O6/c1-11(2)10-28-20(24)17-13(4)21-12(3)16(19(23)27-5)18(17)14-8-6-7-9-15(14)22(25)26/h6-9,11,18,21H,10H2,1-5H3
Affinity DataIC50: 3nMAssay Description:Inhibition of L-type calcium channel measured using 2-electrode voltage-clamp in Chinese hamster ovary cells heterologically expressing alpha-1C subu...More data for this Ligand-Target Pair
LigandPNGBDBM50228808(CHEMBL86415)
Show SMILES CCO\C(O)=C1\C(N(C(=O)OCC)C(=S)N=C1C)c1ccccc1[N+]([O-])=O
Show InChI InChI=1S/C17H19N3O6S/c1-4-25-15(21)13-10(3)18-16(27)19(17(22)26-5-2)14(13)11-8-6-7-9-12(11)20(23)24/h6-9,14,21H,4-5H2,1-3H3/b15-13+
Affinity DataIC50: 3.10nMAssay Description:In vitro vasorelaxant activity (voltage-gated calcium channel blocking activity) was determined with potassium-depolarized rabbit thoracic aortaMore data for this Ligand-Target Pair
LigandPNGBDBM50228810(CHEMBL89904)
Show SMILES CCO\C(O)=C1\C(N(C(=O)OC)C(=S)N=C1C)c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C16H17N3O6S/c1-4-25-14(20)12-9(2)17-15(26)18(16(21)24-3)13(12)10-6-5-7-11(8-10)19(22)23/h5-8,13,20H,4H2,1-3H3/b14-12+
Affinity DataIC50: 3.60nMAssay Description:In vitro vasorelaxant activity (voltage-gated calcium channel blocking activity) was determined with potassium-depolarized rabbit thoracic aortaMore data for this Ligand-Target Pair
LigandPNGBDBM50227246(CHEMBL3392282)
Show SMILES CCOC(=O)C1=C(C)NC(SCC)=C(C1c1cccc(c1)[N+]([O-])=O)C(=O)OCC
Show InChI InChI=1S/C20H24N2O6S/c1-5-27-19(23)15-12(4)21-18(29-7-3)17(20(24)28-6-2)16(15)13-9-8-10-14(11-13)22(25)26/h8-11,16,21H,5-7H2,1-4H3
Affinity DataIC50: 4nMAssay Description:In vitro vasorelaxant activity (calcium channel blocking activity) was determined with potassium-depolarized rabbit thoracic aortaMore data for this Ligand-Target Pair
LigandPNGBDBM327848(US9663479, Formula 2 (Racemic))
Show SMILES CCC1=C[C@@H]2[C@@H](C[C@]2(CN)Cc2nn[nH]n2)C1
Affinity DataIC50: 4.20nMAssay Description:This section describes a scintillation proximity assay (SPA) to measure [3H] gabapentin ([3H]GBP) binding to membranes containing α2δ-1 and...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
LigandPNGBDBM50228804(CHEMBL89175)
Show SMILES CCOC(=O)C1=C(C)N=C(S)N(C1c1cccc(c1)[N+]([O-])=O)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C20H19N3O6S2/c1-3-29-19(24)17-13(2)21-20(30)22(31(27,28)16-10-5-4-6-11-16)18(17)14-8-7-9-15(12-14)23(25)26/h4-12,18H,3H2,1-2H3,(H,21,30)
Affinity DataIC50: 5.20nMAssay Description:In vitro vasorelaxant activity (voltage-gated calcium channel blocking activity) was determined with potassium-depolarized rabbit thoracic aortaMore data for this Ligand-Target Pair
LigandPNGBDBM50101817(Adalat | Adalat Cc | Afeditab Cr | BAY-A-1040 | CH...)
Show SMILES COC(=O)C1=C(C)NC(C)=C(C1c1ccccc1[N+]([O-])=O)C(=O)OC
Show InChI InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3
Affinity DataIC50: 10nMAssay Description:Inhibition of Cav1.2 current measured using QPatch automatic path clamp system in CHO cells expressing Cav1.2, beta-2 and alpha-2/delta-1 subunitsMore data for this Ligand-Target Pair
LigandPNGBDBM50228812(CHEMBL315125)
Show SMILES CCO\C(O)=C1\C(N(C(=O)c2ccc(OC)cc2)C(=S)N=C1C)c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C22H21N3O6S/c1-4-31-21(27)18-13(2)23-22(32)24(20(26)14-8-10-17(30-3)11-9-14)19(18)15-6-5-7-16(12-15)25(28)29/h5-12,19,27H,4H2,1-3H3/b21-18+
Affinity DataIC50: 11nMAssay Description:In vitro vasorelaxant activity (voltage-gated calcium channel blocking activity) was determined with potassium-depolarized rabbit thoracic aortaMore data for this Ligand-Target Pair
LigandPNGBDBM50228796(CHEMBL330707)
Show SMILES CCO\C(O)=C1\C(N(C(=O)OC(C)C)C(=S)N=C1C)c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C18H21N3O6S/c1-5-26-16(22)14-11(4)19-17(28)20(18(23)27-10(2)3)15(14)12-7-6-8-13(9-12)21(24)25/h6-10,15,22H,5H2,1-4H3/b16-14+
Affinity DataIC50: 14nMAssay Description:In vitro vasorelaxant activity (voltage-gated calcium channel blocking activity) was determined with potassium-depolarized rabbit thoracic aortaMore data for this Ligand-Target Pair
LigandPNGBDBM50228795(CHEMBL315298)
Show SMILES CCO\C(O)=C1\C(N(C(=O)OCC)C(=S)N=C1C)c1ccccc1Cl
Show InChI InChI=1S/C17H19ClN2O4S/c1-4-23-15(21)13-10(3)19-16(25)20(17(22)24-5-2)14(13)11-8-6-7-9-12(11)18/h6-9,14,21H,4-5H2,1-3H3/b15-13+
Affinity DataIC50: 17nMAssay Description:In vitro vasorelaxant activity (voltage-gated calcium channel blocking activity) was determined with potassium-depolarized rabbit thoracic aortaMore data for this Ligand-Target Pair
LigandPNGBDBM50228790(CHEMBL440695)
Show SMILES CCO\C(O)=C1\C(N(C(=O)OCC)C(=S)N=C1C)c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C17H19N3O6S/c1-4-25-15(21)13-10(3)18-16(27)19(17(22)26-5-2)14(13)11-7-6-8-12(9-11)20(23)24/h6-9,14,21H,4-5H2,1-3H3/b15-13+
Affinity DataIC50: 17nMAssay Description:In vitro vasorelaxant activity (calcium channel blocking activity) was determined with potassium-depolarized rabbit thoracic aortaMore data for this Ligand-Target Pair
TargetVoltage-dependent L-type calcium channel subunit alpha-1C(Homo sapiens (Human))
Jagiellonian University

Curated by ChEMBL
LigandPNGBDBM82061(CAS_119442 | D600 | GALLOPAMIL | NSC_119442)
Show SMILES COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2cc(OC)c(OC)c(OC)c2)cc1OC
Show InChI InChI=1S/C28H40N2O5/c1-20(2)28(19-29,22-17-25(33-6)27(35-8)26(18-22)34-7)13-9-14-30(3)15-12-21-10-11-23(31-4)24(16-21)32-5/h10-11,16-18,20H,9,12-15H2,1-8H3
Affinity DataIC50: 17nMAssay Description:Inhibition of L-type calcium channel measured using whole-cell patch clamp in guinea pig ventricular myocytesMore data for this Ligand-Target Pair
LigandPNGBDBM327849(US9663479, Formula 3 (Racemic))
Show SMILES CCC1=C[C@@H]2[C@@H](C[C@]2(CN)Cc2nc(=O)o[nH]2)C1
Affinity DataIC50: 19nMAssay Description:This section describes a scintillation proximity assay (SPA) to measure [3H] gabapentin ([3H]GBP) binding to membranes containing α2δ-1 and...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetVoltage-dependent L-type calcium channel subunit alpha-1C(Homo sapiens (Human))
Jagiellonian University

Curated by ChEMBL
LigandPNGBDBM50101817(Adalat | Adalat Cc | Afeditab Cr | BAY-A-1040 | CH...)
Show SMILES COC(=O)C1=C(C)NC(C)=C(C1c1ccccc1[N+]([O-])=O)C(=O)OC
Show InChI InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3
Affinity DataIC50: 22nMAssay Description:Inhibition of L-type calcium channel measured using 2-electrode voltage-clamp in human embryonic kidney cells heterologically expressing alpha-1C sub...More data for this Ligand-Target Pair
LigandPNGBDBM327847(US9663479, Pregabalin)
Show SMILES CC(C)CC(CN)CC(O)=O
Show InChI InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)
Affinity DataIC50: 23nMAssay Description:This section describes a scintillation proximity assay (SPA) to measure [3H] gabapentin ([3H]GBP) binding to membranes containing α2δ-1 and...More data for this Ligand-Target Pair
LigandPNGBDBM50228805(CHEMBL87921)
Show SMILES CCO\C(O)=C1\C(N(C(=O)OCC)C(=S)N=C1C)c1ccccc1C(F)(F)F
Show InChI InChI=1S/C18H19F3N2O4S/c1-4-26-15(24)13-10(3)22-16(28)23(17(25)27-5-2)14(13)11-8-6-7-9-12(11)18(19,20)21/h6-9,14,24H,4-5H2,1-3H3/b15-13+
Affinity DataIC50: 26nMAssay Description:In vitro vasorelaxant activity (calcium channel blocking activity) was determined with potassium-depolarized rabbit thoracic aortaMore data for this Ligand-Target Pair
LigandPNGBDBM50227344(CHEMBL3392280)
Show SMILES CCOC(=O)C1=C(C)NC(OCC)=C(C1c1cccc(c1)[N+]([O-])=O)C(=O)OCC
Show InChI InChI=1S/C20H24N2O7/c1-5-27-18-17(20(24)29-7-3)16(13-9-8-10-14(11-13)22(25)26)15(12(4)21-18)19(23)28-6-2/h8-11,16,21H,5-7H2,1-4H3
Affinity DataIC50: 26nMAssay Description:In vitro vasorelaxant activity (calcium channel blocking activity) was determined with potassium-depolarized rabbit thoracic aortaMore data for this Ligand-Target Pair
LigandPNGBDBM50237611(BAY-E-5009 | Baypress | CHEBI:7582 | Nitrendipine)
Show SMILES CCOC(=O)C1=C(C)NC(C)=C(C1c1cccc(c1)[N+]([O-])=O)C(=O)OC
Show InChI InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3
Affinity DataIC50: 30nMAssay Description:Inhibition of Cav1.2 current measured using QPatch automatic path clamp system in CHO cells expressing Cav1.2, beta-2 and alpha-2/delta-1 subunitsMore data for this Ligand-Target Pair
TargetVoltage-dependent L-type calcium channel subunit alpha-1C(Homo sapiens (Human))
Jagiellonian University

Curated by ChEMBL
LigandPNGBDBM50299980((R)-1-(Methylsulfonylamino)-3-[2-(4-methoxyphenyl)...)
Show SMILES COc1ccc(CCN2[C@@H](CN(NS(C)(=O)=O)C2=O)c2ccc(OC)cc2)cc1
Show InChI InChI=1S/C20H25N3O5S/c1-27-17-8-4-15(5-9-17)12-13-22-19(16-6-10-18(28-2)11-7-16)14-23(20(22)24)21-29(3,25)26/h4-11,19,21H,12-14H2,1-3H3/t19-/m0/s1
Affinity DataIC50: 30nMAssay Description:Inhibition of Cav1.2 expressed in CHO cells by patch-clamp techniqueMore data for this Ligand-Target Pair
TargetVoltage-dependent L-type calcium channel subunit alpha-1C(Homo sapiens (Human))
Jagiellonian University

Curated by ChEMBL
LigandPNGBDBM8885((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
Affinity DataIC50: 34nMAssay Description:Inhibition of L-type calcium channel measured using 2-electrode voltage-clamp in human embryonic kidney cells heterologically expressing alpha-1C sub...More data for this Ligand-Target Pair
TargetVoltage-dependent L-type calcium channel subunit alpha-1C(Homo sapiens (Human))
Jagiellonian University

Curated by ChEMBL
LigandPNGBDBM8885((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
Affinity DataIC50: 38nMAssay Description:Inhibition of L-type calcium channel measured using 2-electrode voltage-clamp in human embryonic kidney cells heterologically expressing alpha-1C sub...More data for this Ligand-Target Pair
LigandPNGBDBM50228806(CHEMBL261982)
Show SMILES CCCN1C(C(C(=O)OCC)=C(C)N=C1S)c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C17H21N3O4S/c1-4-9-19-15(12-7-6-8-13(10-12)20(22)23)14(16(21)24-5-2)11(3)18-17(19)25/h6-8,10,15H,4-5,9H2,1-3H3,(H,18,25)
Affinity DataIC50: 50nMAssay Description:In vitro vasorelaxant activity (calcium channel blocking activity) was determined with potassium-depolarized rabbit thoracic aortaMore data for this Ligand-Target Pair
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