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PubMed code 1377748

Compile data set for download or QSAR
Found 16 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Voltage-gated L-type calcium channel alpha-1C subunit


(Oryctolagus cuniculus)
BDBM50002644
PNG
(2,6-Dimethyl-4-(2-nitro-phenyl)-1,4-dihydro-pyridi...)
Show SMILES CC(C)OC(=[OH+])C1=C(C)N=C(C)C(C1c1ccccc1[N+]([O-])=O)=C([O-])OCN1C(=O)c2ccccc2S1(=O)=O
Show InChI InChI=1S/C26H25N3O9S/c1-14(2)38-26(32)22-16(4)27-15(3)21(23(22)17-9-5-7-11-19(17)29(33)34)25(31)37-13-28-24(30)18-10-6-8-12-20(18)39(28,35)36/h5-12,14,23,31H,13H2,1-4H3
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n/an/a 1.40n/an/an/an/an/an/a



Alter, S.A.

Curated by ChEMBL


Assay Description
Blockade of calcium-evoked contractions in depolarized aortic strips


Citation and Details
More data for this
Ligand-Target Pair
Voltage-gated L-type calcium channel alpha-1C subunit


(Oryctolagus cuniculus)
BDBM50002628
PNG
(4-(2,3-Dichloro-phenyl)-2,6-dimethyl-1,4-dihydro-p...)
Show SMILES COCCOC(=O)C1C(C(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)=C(C)N=C1C)c1cccc(Cl)c1Cl
Show InChI InChI=1S/C26H24Cl2N2O8S/c1-14-20(25(32)37-12-11-36-3)22(17-8-6-9-18(27)23(17)28)21(15(2)29-14)26(33)38-13-30-24(31)16-7-4-5-10-19(16)39(30,34)35/h4-10,20,22H,11-13H2,1-3H3
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n/an/a 2.90n/an/an/an/an/an/a



Alter, S.A.

Curated by ChEMBL


Assay Description
Blockade of calcium-evoked contractions in depolarized aortic strips


Citation and Details
More data for this
Ligand-Target Pair
Voltage-gated L-type calcium channel alpha-1C subunit


(Oryctolagus cuniculus)
BDBM50336640
PNG
((nifedipine) 2,6-Dimethyl-4-(2-nitro-phenyl)-1,4-d...)
Show SMILES COC(=O)C1C(C(C(=O)OC)=C(C)N=C1C)c1ccccc1[N+]([O-])=O
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/h5-8,13,15H,1-4H3
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n/an/a 2.90n/an/an/an/an/an/a



Alter, S.A.

Curated by ChEMBL


Assay Description
Blockade of calcium-evoked contractions in depolarized aortic strips


Citation and Details
More data for this
Ligand-Target Pair
Voltage-gated L-type calcium channel alpha-1C subunit


(Oryctolagus cuniculus)
BDBM50002603
PNG
(2,6-Dimethyl-4-(3-nitro-phenyl)-1,4-dihydro-pyridi...)
Show SMILES CCOC(=[OH+])C1=C(C)N=C(C)C(C1c1cccc(c1)[N+]([O-])=O)=C([O-])OCN1C(=O)c2ccccc2S1(=O)=O
Show InChI InChI=1S/C25H23N3O9S/c1-4-36-24(30)20-14(2)26-15(3)21(22(20)16-8-7-9-17(12-16)28(32)33)25(31)37-13-27-23(29)18-10-5-6-11-19(18)38(27,34)35/h5-12,22,31H,4,13H2,1-3H3
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n/an/a 3.30n/an/an/an/an/an/a



Alter, S.A.

Curated by ChEMBL


Assay Description
Blockade of calcium-evoked contractions in depolarized aortic strips


Citation and Details
More data for this
Ligand-Target Pair
Voltage-gated L-type calcium channel alpha-1C subunit


(Oryctolagus cuniculus)
BDBM50002613
PNG
(2,6-Dimethyl-4-(2-trifluoromethyl-phenyl)-1,4-dihy...)
Show SMILES CC1=NC(C)=C(C(C1C(=O)OCC1CCCCO1)c1ccccc1C(F)(F)F)C(=O)OCN1C(=O)c2ccccc2S1(=O)=O
Show InChI InChI=1S/C30H29F3N2O8S/c1-17-24(28(37)42-15-19-9-7-8-14-41-19)26(20-10-3-5-12-22(20)30(31,32)33)25(18(2)34-17)29(38)43-16-35-27(36)21-11-4-6-13-23(21)44(35,39)40/h3-6,10-13,19,24,26H,7-9,14-16H2,1-2H3
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n/an/a 3.60n/an/an/an/an/an/a



Alter, S.A.

Curated by ChEMBL


Assay Description
Blockade of calcium-evoked contractions in depolarized aortic strips


Citation and Details
More data for this
Ligand-Target Pair
Voltage-gated L-type calcium channel alpha-1C subunit


(Oryctolagus cuniculus)
BDBM50002626
PNG
(2,6-Dimethyl-4-(2-nitro-phenyl)-1,4-dihydro-pyridi...)
Show SMILES COCCOC(=[OH+])C1=C(C)N=C(C)C(C1c1ccccc1[N+]([O-])=O)=C([O-])OCN1C(=O)c2ccccc2S1(=O)=O
Show InChI InChI=1S/C26H25N3O10S/c1-15-21(25(31)38-13-12-37-3)23(17-8-4-6-10-19(17)29(33)34)22(16(2)27-15)26(32)39-14-28-24(30)18-9-5-7-11-20(18)40(28,35)36/h4-11,23,32H,12-14H2,1-3H3
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n/an/a 5.10n/an/an/an/an/an/a



Alter, S.A.

Curated by ChEMBL


Assay Description
Blockade of calcium-evoked contractions in depolarized aortic strips


Citation and Details
More data for this
Ligand-Target Pair
Voltage-gated L-type calcium channel alpha-1C subunit


(Oryctolagus cuniculus)
BDBM50002607
PNG
(4-(2,3-Dichloro-phenyl)-2,6-dimethyl-1,4-dihydro-p...)
Show SMILES COC(=O)C1C(C(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)=C(C)N=C1C)c1cccc(Cl)c1Cl
Show InChI InChI=1S/C24H20Cl2N2O7S/c1-12-18(23(30)34-3)20(15-8-6-9-16(25)21(15)26)19(13(2)27-12)24(31)35-11-28-22(29)14-7-4-5-10-17(14)36(28,32)33/h4-10,18,20H,11H2,1-3H3
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n/an/a 5.10n/an/an/an/an/an/a



Alter, S.A.

Curated by ChEMBL


Assay Description
Blockade of calcium-evoked contractions in depolarized aortic strips


Citation and Details
More data for this
Ligand-Target Pair
Voltage-gated L-type calcium channel alpha-1C subunit


(Oryctolagus cuniculus)
BDBM50002600
PNG
(2,6-Dimethyl-4-(3-nitro-phenyl)-1,4-dihydro-pyridi...)
Show SMILES CC1=NC(C)=C(C(C1=C([O-])OCN1C(=O)c2ccccc2S1(=O)=O)c1cccc(c1)[N+]([O-])=O)C(=[OH+])OC(C)(C)C
Show InChI InChI=1S/C27H27N3O9S/c1-15-21(25(32)38-14-29-24(31)19-11-6-7-12-20(19)40(29,36)37)23(17-9-8-10-18(13-17)30(34)35)22(16(2)28-15)26(33)39-27(3,4)5/h6-13,23,32H,14H2,1-5H3
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n/an/a 7.80n/an/an/an/an/an/a



Alter, S.A.

Curated by ChEMBL


Assay Description
Blockade of calcium-evoked contractions in depolarized aortic strips


Citation and Details
More data for this
Ligand-Target Pair
Voltage-gated L-type calcium channel alpha-1C subunit


(Oryctolagus cuniculus)
BDBM50002643
PNG
(4-(2-Chloro-phenyl)-2,6-dimethyl-1,4-dihydro-pyrid...)
Show SMILES CC1=NC(C)=C(C(C1C(=O)OCC1CCCO1)c1ccccc1Cl)C(=O)OCN1C(=O)c2ccccc2S1(=O)=O
Show InChI InChI=1S/C28H27ClN2O8S/c1-16-23(27(33)38-14-18-8-7-13-37-18)25(19-9-3-5-11-21(19)29)24(17(2)30-16)28(34)39-15-31-26(32)20-10-4-6-12-22(20)40(31,35)36/h3-6,9-12,18,23,25H,7-8,13-15H2,1-2H3
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n/an/a 10n/an/an/an/an/an/a



Alter, S.A.

Curated by ChEMBL


Assay Description
Blockade of calcium-evoked contractions in depolarized aortic strips


Citation and Details
More data for this
Ligand-Target Pair
Voltage-gated L-type calcium channel alpha-1C subunit


(Oryctolagus cuniculus)
BDBM50002635
PNG
(2,6-Dimethyl-4-(3-nitro-phenyl)-1,4-dihydro-pyridi...)
Show SMILES CC1=NC(C)=C(C(C1=C([O-])OCN1C(=O)c2ccccc2S1(=O)=O)c1cccc(c1)[N+]([O-])=O)C(=[OH+])OCC1CCCCO1
Show InChI InChI=1S/C29H29N3O10S/c1-17-24(28(34)41-15-21-10-5-6-13-40-21)26(19-8-7-9-20(14-19)32(36)37)25(18(2)30-17)29(35)42-16-31-27(33)22-11-3-4-12-23(22)43(31,38)39/h3-4,7-9,11-12,14,21,26,35H,5-6,10,13,15-16H2,1-2H3
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n/an/a 13n/an/an/an/an/an/a



Alter, S.A.

Curated by ChEMBL


Assay Description
Blockade of calcium-evoked contractions in depolarized aortic strips


Citation and Details
More data for this
Ligand-Target Pair
Voltage-gated L-type calcium channel alpha-1C subunit


(Oryctolagus cuniculus)
BDBM50002621
PNG
(2,6-Dimethyl-4-(3-nitro-phenyl)-1,4-dihydro-pyridi...)
Show SMILES COC(=[OH+])C1=C(C)N=C(C)C(C1c1cccc(c1)[N+]([O-])=O)=C([O-])OCN1C(=O)c2ccccc2S1(=O)=O
Show InChI InChI=1S/C24H21N3O9S/c1-13-19(23(29)35-3)21(15-7-6-8-16(11-15)27(31)32)20(14(2)25-13)24(30)36-12-26-22(28)17-9-4-5-10-18(17)37(26,33)34/h4-11,21,30H,12H2,1-3H3
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n/an/a 15n/an/an/an/an/an/a



Alter, S.A.

Curated by ChEMBL


Assay Description
Blockade of calcium-evoked contractions in depolarized aortic strips


Citation and Details
More data for this
Ligand-Target Pair
Voltage-gated L-type calcium channel alpha-1C subunit


(Oryctolagus cuniculus)
BDBM50002631
PNG
(2,6-Dimethyl-4-(3-nitro-phenyl)-1,4-dihydro-pyridi...)
Show SMILES CC1=NC(C)=C(C(C1=C([O-])OCN1C(=O)c2ccccc2S1(=O)=O)c1cccc(c1)[N+]([O-])=O)C(=[OH+])OCC1CCCO1
Show InChI InChI=1S/C28H27N3O10S/c1-16-23(27(33)40-14-20-9-6-12-39-20)25(18-7-5-8-19(13-18)31(35)36)24(17(2)29-16)28(34)41-15-30-26(32)21-10-3-4-11-22(21)42(30,37)38/h3-5,7-8,10-11,13,20,25,34H,6,9,12,14-15H2,1-2H3
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n/an/a 25n/an/an/an/an/an/a



Alter, S.A.

Curated by ChEMBL


Assay Description
Blockade of calcium-evoked contractions in depolarized aortic strips


Citation and Details
More data for this
Ligand-Target Pair
Voltage-gated L-type calcium channel alpha-1C subunit


(Oryctolagus cuniculus)
BDBM50002580
PNG
(2,6-Dimethyl-4-(2-nitro-phenyl)-1,4-dihydro-pyridi...)
Show SMILES CC1=NC(C)=C(C(C1=C([O-])OCN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1[N+]([O-])=O)C(=[OH+])OCC1CCCCO1
Show InChI InChI=1S/C29H29N3O10S/c1-17-24(28(34)41-15-19-9-7-8-14-40-19)26(20-10-3-5-12-22(20)32(36)37)25(18(2)30-17)29(35)42-16-31-27(33)21-11-4-6-13-23(21)43(31,38)39/h3-6,10-13,19,26,35H,7-9,14-16H2,1-2H3
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n/an/a 25n/an/an/an/an/an/a



Alter, S.A.

Curated by ChEMBL


Assay Description
Blockade of calcium-evoked contractions in depolarized aortic strips


Citation and Details
More data for this
Ligand-Target Pair
Voltage-gated L-type calcium channel alpha-1C subunit


(Oryctolagus cuniculus)
BDBM50002589
PNG
(2,6-Dimethyl-4-(2-nitro-phenyl)-1,4-dihydro-pyridi...)
Show SMILES COC(=[OH+])C1=C(C)N=C(C)C(C1c1ccccc1[N+]([O-])=O)=C([O-])OCN1C(=O)c2ccccc2S1(=O)=O
Show InChI InChI=1S/C24H21N3O9S/c1-13-19(23(29)35-3)21(15-8-4-6-10-17(15)27(31)32)20(14(2)25-13)24(30)36-12-26-22(28)16-9-5-7-11-18(16)37(26,33)34/h4-11,21,30H,12H2,1-3H3
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n/an/a 31n/an/an/an/an/an/a



Alter, S.A.

Curated by ChEMBL


Assay Description
Blockade of calcium-evoked contractions in depolarized aortic strips


Citation and Details
More data for this
Ligand-Target Pair
Voltage-gated L-type calcium channel alpha-1C subunit


(Oryctolagus cuniculus)
BDBM50002604
PNG
(2,6-Dimethyl-4-(2-nitro-phenyl)-1,4-dihydro-pyridi...)
Show SMILES CC1=NC(C)=C(C(C1=C([O-])OCN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1[N+]([O-])=O)C(=[OH+])OCC1CCCO1
Show InChI InChI=1S/C28H27N3O10S/c1-16-23(27(33)40-14-18-8-7-13-39-18)25(19-9-3-5-11-21(19)31(35)36)24(17(2)29-16)28(34)41-15-30-26(32)20-10-4-6-12-22(20)42(30,37)38/h3-6,9-12,18,25,34H,7-8,13-15H2,1-2H3
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n/an/a 38n/an/an/an/an/an/a



Alter, S.A.

Curated by ChEMBL


Assay Description
Blockade of calcium-evoked contractions in depolarized aortic strips


Citation and Details
More data for this
Ligand-Target Pair
Voltage-gated L-type calcium channel alpha-1C subunit


(Oryctolagus cuniculus)
BDBM50002637
PNG
(2,6-Dimethyl-4-(3-nitro-phenyl)-1,4-dihydro-pyridi...)
Show SMILES CCCOC(=[OH+])C1=C(C)N=C(C)C(C1c1cccc(c1)[N+]([O-])=O)=C([O-])OCN1C(=O)c2ccccc2S1(=O)=O
Show InChI InChI=1S/C26H25N3O9S/c1-4-12-37-25(31)21-15(2)27-16(3)22(23(21)17-8-7-9-18(13-17)29(33)34)26(32)38-14-28-24(30)19-10-5-6-11-20(19)39(28,35)36/h5-11,13,23,32H,4,12,14H2,1-3H3
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n/an/a 65n/an/an/an/an/an/a



Alter, S.A.

Curated by ChEMBL


Assay Description
Blockade of calcium-evoked contractions in depolarized aortic strips


Citation and Details
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%