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PubMed code 15109633

Compile data set for download or QSAR
Found 34 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 calcium channel subunit alpha-2/delta


(Homo sapiens (Human))
BDBM50145324
PNG
((2-m-Tolyl-ethyl)-[6-(3-trifluoromethyl-[1,2,4]tri...)
Show SMILES Cc1cccc(CCNCc2cccc(COc3nn4c(nnc4c4ccccc34)C(F)(F)F)n2)c1
Show InChI InChI=1S/C26H23F3N6O/c1-17-6-4-7-18(14-17)12-13-30-15-19-8-5-9-20(31-19)16-36-24-22-11-3-2-10-21(22)23-32-33-25(26(27,28)29)35(23)34-24/h2-11,14,30H,12-13,15-16H2,1H3
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n/an/a 15n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against alpha2 delta-1 subunit of voltage-gated calcium channel in human.


Bioorg Med Chem Lett 14: 2463-7 (2004)


Article DOI: 10.1016/s0960-894x(04)00340-3
BindingDB Entry DOI: 10.7270/Q23X876G
More data for this
Ligand-Target Pair
Voltage-gated calcium channel subunit alpha-2/delta


(Homo sapiens (Human))
BDBM50145330
PNG
(CHEMBL310121 | [2-(3-Bromo-phenyl)-ethyl]-{(S)-1-[...)
Show SMILES C[C@H](NCCc1cccc(Br)c1)c1cccc(COc2nn3c(nnc3c3ccccc23)C(F)(F)F)n1
Show InChI InChI=1S/C26H22BrF3N6O/c1-16(31-13-12-17-6-4-7-18(27)14-17)22-11-5-8-19(32-22)15-37-24-21-10-3-2-9-20(21)23-33-34-25(26(28,29)30)36(23)35-24/h2-11,14,16,31H,12-13,15H2,1H3/t16-/m0/s1
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n/an/a 28n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against alpha2 delta-1 subunit of voltage-gated calcium channel in human.


Bioorg Med Chem Lett 14: 2463-7 (2004)


Article DOI: 10.1016/s0960-894x(04)00340-3
BindingDB Entry DOI: 10.7270/Q23X876G
More data for this
Ligand-Target Pair
Voltage-gated calcium channel subunit alpha-2/delta


(Homo sapiens (Human))
BDBM50145307
PNG
((2-m-Tolyl-ethyl)-{1-[6-(3-trifluoromethyl-[1,2,4]...)
Show SMILES CC(NCCc1cccc(C)c1)c1cccc(COc2nn3c(nnc3c3ccccc23)C(F)(F)F)n1
Show InChI InChI=1S/C27H25F3N6O/c1-17-7-5-8-19(15-17)13-14-31-18(2)23-12-6-9-20(32-23)16-37-25-22-11-4-3-10-21(22)24-33-34-26(27(28,29)30)36(24)35-25/h3-12,15,18,31H,13-14,16H2,1-2H3
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n/an/a 29n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against alpha2 delta-1 subunit of voltage-gated calcium channel in human.


Bioorg Med Chem Lett 14: 2463-7 (2004)


Article DOI: 10.1016/s0960-894x(04)00340-3
BindingDB Entry DOI: 10.7270/Q23X876G
More data for this
Ligand-Target Pair
Voltage-gated calcium channel subunit alpha-2/delta


(Homo sapiens (Human))
BDBM50366906
PNG
(CHEMBL1169381)
Show SMILES C[C@H](NCCc1ccccc1)c1cccc(COc2nn3c(nnc3c3ccccc23)C(F)(F)F)n1
Show InChI InChI=1S/C26H23F3N6O/c1-17(30-15-14-18-8-3-2-4-9-18)22-13-7-10-19(31-22)16-36-24-21-12-6-5-11-20(21)23-32-33-25(26(27,28)29)35(23)34-24/h2-13,17,30H,14-16H2,1H3/t17-/m0/s1
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n/an/a 30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against alpha2 delta-1 subunit of voltage-gated calcium channel in human.


Bioorg Med Chem Lett 14: 2463-7 (2004)


Article DOI: 10.1016/s0960-894x(04)00340-3
BindingDB Entry DOI: 10.7270/Q23X876G
More data for this
Ligand-Target Pair
Voltage-gated calcium channel subunit alpha-2/delta


(Homo sapiens (Human))
BDBM50145305
PNG
(CHEMBL446627 | Phenethyl-{(S)-1-[6-(3-trifluoromet...)
Show SMILES C[C@H](NCCc1ccccc1)c1cccc(COc2nn3c(nnc3c3ccccc23)C(F)(F)F)n1
Show InChI InChI=1S/C26H23F3N6O/c1-17(30-15-14-18-8-3-2-4-9-18)22-13-7-10-19(31-22)16-36-24-21-12-6-5-11-20(21)23-32-33-25(26(27,28)29)35(23)34-24/h2-13,17,30H,14-16H2,1H3/t17-/m0/s1
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n/an/a 30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against alpha2 delta-1 subunit of voltage-gated calcium channel in human.


Bioorg Med Chem Lett 14: 2463-7 (2004)


Article DOI: 10.1016/s0960-894x(04)00340-3
BindingDB Entry DOI: 10.7270/Q23X876G
More data for this
Ligand-Target Pair
Voltage-gated calcium channel subunit alpha-2/delta


(Homo sapiens (Human))
BDBM50145329
PNG
(CHEMBL79184 | Phenethyl-{1-[6-(3-trifluoromethyl-[...)
Show SMILES CC(NCCc1ccccc1)c1cccc(COc2nn3c(nnc3c3ccccc23)C(F)(F)F)n1
Show InChI InChI=1S/C26H23F3N6O/c1-17(30-15-14-18-8-3-2-4-9-18)22-13-7-10-19(31-22)16-36-24-21-12-6-5-11-20(21)23-32-33-25(26(27,28)29)35(23)34-24/h2-13,17,30H,14-16H2,1H3
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n/an/a 36n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against alpha2 delta-1 subunit of voltage-gated calcium channel in human.


Bioorg Med Chem Lett 14: 2463-7 (2004)


Article DOI: 10.1016/s0960-894x(04)00340-3
BindingDB Entry DOI: 10.7270/Q23X876G
More data for this
Ligand-Target Pair
Voltage-gated calcium channel subunit alpha-2/delta


(Homo sapiens (Human))
BDBM50145306
PNG
(CHEMBL84067 | Phenethyl-[6-(3-trifluoromethyl-[1,2...)
Show SMILES FC(F)(F)c1nnc2c3ccccc3c(OCc3cccc(CNCCc4ccccc4)n3)nn12
Show InChI InChI=1S/C25H21F3N6O/c26-25(27,28)24-32-31-22-20-11-4-5-12-21(20)23(33-34(22)24)35-16-19-10-6-9-18(30-19)15-29-14-13-17-7-2-1-3-8-17/h1-12,29H,13-16H2
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n/an/a 72n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against alpha-2 delta-1 subunit of voltage gated subunit of Ca+2 channel in human


Bioorg Med Chem Lett 14: 2463-7 (2004)


Article DOI: 10.1016/s0960-894x(04)00340-3
BindingDB Entry DOI: 10.7270/Q23X876G
More data for this
Ligand-Target Pair
Voltage-gated calcium channel subunit alpha-2/delta


(Homo sapiens (Human))
BDBM50145326
PNG
(CHEMBL311873 | [2-(3-Methoxy-phenyl)-ethyl]-[6-(3-...)
Show SMILES COc1cccc(CCNCc2cccc(COc3nn4c(nnc4c4ccccc34)C(F)(F)F)n2)c1
Show InChI InChI=1S/C26H23F3N6O2/c1-36-20-9-4-6-17(14-20)12-13-30-15-18-7-5-8-19(31-18)16-37-24-22-11-3-2-10-21(22)23-32-33-25(26(27,28)29)35(23)34-24/h2-11,14,30H,12-13,15-16H2,1H3
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n/an/a 116n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against alpha-2 delta-1 subunit of voltage gated subunit of Ca+2 channel in human


Bioorg Med Chem Lett 14: 2463-7 (2004)


Article DOI: 10.1016/s0960-894x(04)00340-3
BindingDB Entry DOI: 10.7270/Q23X876G
More data for this
Ligand-Target Pair
Voltage-gated calcium channel subunit alpha-2/delta


(Homo sapiens (Human))
BDBM50145313
PNG
(CHEMBL81850 | [6-(3-Methoxymethyl-[1,2,4]triazolo[...)
Show SMILES COCc1nnc2c3ccccc3c(OCc3cccc(CNCCc4ccccc4)n3)nn12
Show InChI InChI=1S/C26H26N6O2/c1-33-18-24-29-30-25-22-12-5-6-13-23(22)26(31-32(24)25)34-17-21-11-7-10-20(28-21)16-27-15-14-19-8-3-2-4-9-19/h2-13,27H,14-18H2,1H3
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n/an/a 131n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against alpha-2 delta-1 subunit of voltage gated subunit of Ca+2 channel in human


Bioorg Med Chem Lett 14: 2463-7 (2004)


Article DOI: 10.1016/s0960-894x(04)00340-3
BindingDB Entry DOI: 10.7270/Q23X876G
More data for this
Ligand-Target Pair
Voltage-gated calcium channel subunit alpha-2/delta


(Homo sapiens (Human))
BDBM50145314
PNG
(CHEMBL81225 | [6-(3-Methyl-[1,2,4]triazolo[3,4-a]p...)
Show SMILES Cc1nnc2c3ccccc3c(OCc3cccc(CNCCc4ccccc4)n3)nn12
Show InChI InChI=1S/C25H24N6O/c1-18-28-29-24-22-12-5-6-13-23(22)25(30-31(18)24)32-17-21-11-7-10-20(27-21)16-26-15-14-19-8-3-2-4-9-19/h2-13,26H,14-17H2,1H3
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n/an/a 145n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against alpha-2 delta-1 subunit of voltage gated subunit of Ca+2 channel in human


Bioorg Med Chem Lett 14: 2463-7 (2004)


Article DOI: 10.1016/s0960-894x(04)00340-3
BindingDB Entry DOI: 10.7270/Q23X876G
More data for this
Ligand-Target Pair
Voltage-gated calcium channel subunit alpha-2/delta


(Homo sapiens (Human))
BDBM50145316
PNG
(CHEMBL79968 | [6-(3-Cyclohexyl-[1,2,4]triazolo[3,4...)
Show SMILES C(Cc1ccccc1)NCc1cccc(COc2nn3c(nnc3c3ccccc23)C2CCCCC2)n1
Show InChI InChI=1S/C30H32N6O/c1-3-10-22(11-4-1)18-19-31-20-24-14-9-15-25(32-24)21-37-30-27-17-8-7-16-26(27)29-34-33-28(36(29)35-30)23-12-5-2-6-13-23/h1,3-4,7-11,14-17,23,31H,2,5-6,12-13,18-21H2
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n/an/a 145n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against alpha-2 delta-1 subunit of voltage gated subunit of Ca+2 channel in human


Bioorg Med Chem Lett 14: 2463-7 (2004)


Article DOI: 10.1016/s0960-894x(04)00340-3
BindingDB Entry DOI: 10.7270/Q23X876G
More data for this
Ligand-Target Pair
Voltage-gated calcium channel subunit alpha-2/delta


(Homo sapiens (Human))
BDBM50145311
PNG
(CHEMBL79762 | [2-(3-Fluoro-phenyl)-ethyl]-[6-(3-tr...)
Show SMILES Fc1cccc(CCNCc2cccc(COc3nn4c(nnc4c4ccccc34)C(F)(F)F)n2)c1
Show InChI InChI=1S/C25H20F4N6O/c26-17-6-3-5-16(13-17)11-12-30-14-18-7-4-8-19(31-18)15-36-23-21-10-2-1-9-20(21)22-32-33-24(25(27,28)29)35(22)34-23/h1-10,13,30H,11-12,14-15H2
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against alpha2 delta-1 subunit of voltage-gated calcium channel in human.


Bioorg Med Chem Lett 14: 2463-7 (2004)


Article DOI: 10.1016/s0960-894x(04)00340-3
BindingDB Entry DOI: 10.7270/Q23X876G
More data for this
Ligand-Target Pair
Voltage-gated calcium channel subunit alpha-2/delta


(Homo sapiens (Human))
BDBM50145331
PNG
(CHEMBL309198 | {2-Methyl-1-[6-(3-trifluoromethyl-[...)
Show SMILES CC(C)C(NCCc1ccccc1)c1cccc(COc2nn3c(nnc3c3ccccc23)C(F)(F)F)n1
Show InChI InChI=1S/C28H27F3N6O/c1-18(2)24(32-16-15-19-9-4-3-5-10-19)23-14-8-11-20(33-23)17-38-26-22-13-7-6-12-21(22)25-34-35-27(28(29,30)31)37(25)36-26/h3-14,18,24,32H,15-17H2,1-2H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against alpha2 delta-1 subunit of voltage-gated calcium channel in human.


Bioorg Med Chem Lett 14: 2463-7 (2004)


Article DOI: 10.1016/s0960-894x(04)00340-3
BindingDB Entry DOI: 10.7270/Q23X876G
More data for this
Ligand-Target Pair
Voltage-gated calcium channel subunit alpha-2/delta


(Homo sapiens (Human))
BDBM50145328
PNG
(CHEMBL81495 | Phenethyl-{1-[6-(3-trifluoromethyl-[...)
Show SMILES CCC(NCCc1ccccc1)c1cccc(COc2nn3c(nnc3c3ccccc23)C(F)(F)F)n1
Show InChI InChI=1S/C27H25F3N6O/c1-2-22(31-16-15-18-9-4-3-5-10-18)23-14-8-11-19(32-23)17-37-25-21-13-7-6-12-20(21)24-33-34-26(27(28,29)30)36(24)35-25/h3-14,22,31H,2,15-17H2,1H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against alpha2 delta-1 subunit of voltage-gated calcium channel in human.


Bioorg Med Chem Lett 14: 2463-7 (2004)


Article DOI: 10.1016/s0960-894x(04)00340-3
BindingDB Entry DOI: 10.7270/Q23X876G
More data for this
Ligand-Target Pair
Voltage-gated calcium channel subunit alpha-2/delta


(Homo sapiens (Human))
BDBM50145322
PNG
(CHEMBL79400 | [6-(3-Methylsulfanyl-[1,2,4]triazolo...)
Show SMILES CSc1nnc2c3ccccc3c(OCc3cccc(CNCCc4ccccc4)n3)nn12
Show InChI InChI=1S/C25H24N6OS/c1-33-25-29-28-23-21-12-5-6-13-22(21)24(30-31(23)25)32-17-20-11-7-10-19(27-20)16-26-15-14-18-8-3-2-4-9-18/h2-13,26H,14-17H2,1H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against alpha-2 delta-1 subunit of voltage gated subunit of Ca+2 channel in human


Bioorg Med Chem Lett 14: 2463-7 (2004)


Article DOI: 10.1016/s0960-894x(04)00340-3
BindingDB Entry DOI: 10.7270/Q23X876G
More data for this
Ligand-Target Pair
Voltage-gated calcium channel subunit alpha-2/delta


(Homo sapiens (Human))
BDBM50145301
PNG
(CHEMBL310209 | Phenethyl-[6-(3-phenyl-[1,2,4]triaz...)
Show SMILES C(Cc1ccccc1)NCc1cccc(COc2nn3c(nnc3c3ccccc23)-c2ccccc2)n1
Show InChI InChI=1S/C30H26N6O/c1-3-10-22(11-4-1)18-19-31-20-24-14-9-15-25(32-24)21-37-30-27-17-8-7-16-26(27)29-34-33-28(36(29)35-30)23-12-5-2-6-13-23/h1-17,31H,18-21H2
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against alpha-2 delta-1 subunit of voltage gated subunit of Ca+2 channel in human


Bioorg Med Chem Lett 14: 2463-7 (2004)


Article DOI: 10.1016/s0960-894x(04)00340-3
BindingDB Entry DOI: 10.7270/Q23X876G
More data for this
Ligand-Target Pair
Voltage-gated calcium channel subunit alpha-2/delta


(Homo sapiens (Human))
BDBM50145302
PNG
((2-Phenyl-propyl)-[6-(3-trifluoromethyl-[1,2,4]tri...)
Show SMILES CC(CNCc1cccc(COc2nn3c(nnc3c3ccccc23)C(F)(F)F)n1)c1ccccc1
Show InChI InChI=1S/C26H23F3N6O/c1-17(18-8-3-2-4-9-18)14-30-15-19-10-7-11-20(31-19)16-36-24-22-13-6-5-12-21(22)23-32-33-25(26(27,28)29)35(23)34-24/h2-13,17,30H,14-16H2,1H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against alpha2 delta-1 subunit of voltage-gated calcium channel in human.


Bioorg Med Chem Lett 14: 2463-7 (2004)


Article DOI: 10.1016/s0960-894x(04)00340-3
BindingDB Entry DOI: 10.7270/Q23X876G
More data for this
Ligand-Target Pair
Voltage-gated calcium channel subunit alpha-2/delta


(Homo sapiens (Human))
BDBM50145327
PNG
(CHEMBL81141 | {6-[3-(5-Methyl-isoxazol-3-yl)-[1,2,...)
Show SMILES Cc1cc(no1)-c1nnc2c3ccccc3c(OCc3cccc(CNCCc4ccccc4)n3)nn12
Show InChI InChI=1S/C28H25N7O2/c1-19-16-25(34-37-19)27-32-31-26-23-12-5-6-13-24(23)28(33-35(26)27)36-18-22-11-7-10-21(30-22)17-29-15-14-20-8-3-2-4-9-20/h2-13,16,29H,14-15,17-18H2,1H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against alpha-2 delta-1 subunit of voltage gated subunit of Ca+2 channel in human


Bioorg Med Chem Lett 14: 2463-7 (2004)


Article DOI: 10.1016/s0960-894x(04)00340-3
BindingDB Entry DOI: 10.7270/Q23X876G
More data for this
Ligand-Target Pair
Voltage-gated calcium channel subunit alpha-2/delta


(Homo sapiens (Human))
BDBM50145319
PNG
((R)-((S)-2-Phenyl-cyclopropyl)-[6-(3-trifluorometh...)
Show SMILES FC(F)(F)c1nnc2c3ccccc3c(OCc3cccc(CNC4C[C@H]4c4ccccc4)n3)nn12
Show InChI InChI=1S/C26H21F3N6O/c27-26(28,29)25-33-32-23-19-11-4-5-12-20(19)24(34-35(23)25)36-15-18-10-6-9-17(31-18)14-30-22-13-21(22)16-7-2-1-3-8-16/h1-12,21-22,30H,13-15H2/t21-,22?/m0/s1
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n/an/a 229n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against alpha2 delta-1 subunit of voltage-gated calcium channel in human.


Bioorg Med Chem Lett 14: 2463-7 (2004)


Article DOI: 10.1016/s0960-894x(04)00340-3
BindingDB Entry DOI: 10.7270/Q23X876G
More data for this
Ligand-Target Pair
Voltage-gated calcium channel subunit alpha-2/delta


(Homo sapiens (Human))
BDBM50145299
PNG
(CHEMBL79423 | Phenethyl-[6-([1,2,4]triazolo[3,4-a]...)
Show SMILES C(Cc1ccccc1)NCc1cccc(COc2nn3cnnc3c3ccccc23)n1
Show InChI InChI=1S/C24H22N6O/c1-2-7-18(8-3-1)13-14-25-15-19-9-6-10-20(27-19)16-31-24-22-12-5-4-11-21(22)23-28-26-17-30(23)29-24/h1-12,17,25H,13-16H2
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n/an/a 230n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against alpha-2 delta-1 subunit of voltage gated subunit of Ca+2 channel in human


Bioorg Med Chem Lett 14: 2463-7 (2004)


Article DOI: 10.1016/s0960-894x(04)00340-3
BindingDB Entry DOI: 10.7270/Q23X876G
More data for this
Ligand-Target Pair
Voltage-gated calcium channel subunit alpha-2/delta


(Homo sapiens (Human))
BDBM50145318
PNG
(CHEMBL418920 | [6-(3-Ethyl-[1,2,4]triazolo[3,4-a]p...)
Show SMILES CCc1nnc2c3ccccc3c(OCc3cccc(CNCCc4ccccc4)n3)nn12
Show InChI InChI=1S/C26H26N6O/c1-2-24-29-30-25-22-13-6-7-14-23(22)26(31-32(24)25)33-18-21-12-8-11-20(28-21)17-27-16-15-19-9-4-3-5-10-19/h3-14,27H,2,15-18H2,1H3
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n/an/a 241n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against alpha-2 delta-1 subunit of voltage gated subunit of Ca+2 channel in human


Bioorg Med Chem Lett 14: 2463-7 (2004)


Article DOI: 10.1016/s0960-894x(04)00340-3
BindingDB Entry DOI: 10.7270/Q23X876G
More data for this
Ligand-Target Pair
Voltage-gated calcium channel subunit alpha-2/delta


(Homo sapiens (Human))
BDBM50145303
PNG
((2-p-Tolyl-ethyl)-[6-(3-trifluoromethyl-[1,2,4]tri...)
Show SMILES Cc1ccc(CCNCc2cccc(COc3nn4c(nnc4c4ccccc34)C(F)(F)F)n2)cc1
Show InChI InChI=1S/C26H23F3N6O/c1-17-9-11-18(12-10-17)13-14-30-15-19-5-4-6-20(31-19)16-36-24-22-8-3-2-7-21(22)23-32-33-25(26(27,28)29)35(23)34-24/h2-12,30H,13-16H2,1H3
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n/an/a 260n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against alpha2 delta-1 subunit of voltage-gated calcium channel in human.


Bioorg Med Chem Lett 14: 2463-7 (2004)


Article DOI: 10.1016/s0960-894x(04)00340-3
BindingDB Entry DOI: 10.7270/Q23X876G
More data for this
Ligand-Target Pair
Voltage-gated calcium channel subunit alpha-2/delta


(Homo sapiens (Human))
BDBM50145304
PNG
(CHEMBL82891 | [6-(3-Cyclopropyl-[1,2,4]triazolo[3,...)
Show SMILES C(Cc1ccccc1)NCc1cccc(COc2nn3c(nnc3c3ccccc23)C2CC2)n1
Show InChI InChI=1S/C27H26N6O/c1-2-7-19(8-3-1)15-16-28-17-21-9-6-10-22(29-21)18-34-27-24-12-5-4-11-23(24)26-31-30-25(20-13-14-20)33(26)32-27/h1-12,20,28H,13-18H2
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n/an/a 272n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against alpha-2 delta-1 subunit of voltage gated subunit of Ca+2 channel in human


Bioorg Med Chem Lett 14: 2463-7 (2004)


Article DOI: 10.1016/s0960-894x(04)00340-3
BindingDB Entry DOI: 10.7270/Q23X876G
More data for this
Ligand-Target Pair
Voltage-gated calcium channel subunit alpha-2/delta


(Homo sapiens (Human))
BDBM50145321
PNG
(CHEMBL79618 | [2-(2-Fluoro-phenyl)-ethyl]-[6-(3-tr...)
Show SMILES Fc1ccccc1CCNCc1cccc(COc2nn3c(nnc3c3ccccc23)C(F)(F)F)n1
Show InChI InChI=1S/C25H20F4N6O/c26-21-11-4-1-6-16(21)12-13-30-14-17-7-5-8-18(31-17)15-36-23-20-10-3-2-9-19(20)22-32-33-24(25(27,28)29)35(22)34-23/h1-11,30H,12-15H2
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n/an/a 291n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against alpha-2 delta-1 subunit of voltage gated subunit of Ca+2 channel in human


Bioorg Med Chem Lett 14: 2463-7 (2004)


Article DOI: 10.1016/s0960-894x(04)00340-3
BindingDB Entry DOI: 10.7270/Q23X876G
More data for this
Ligand-Target Pair
Voltage-gated calcium channel subunit alpha-2/delta


(Homo sapiens (Human))
BDBM50145317
PNG
(CHEMBL81851 | [6-(3-Isopropyl-[1,2,4]triazolo[3,4-...)
Show SMILES CC(C)c1nnc2c3ccccc3c(OCc3cccc(CNCCc4ccccc4)n3)nn12
Show InChI InChI=1S/C27H28N6O/c1-19(2)25-30-31-26-23-13-6-7-14-24(23)27(32-33(25)26)34-18-22-12-8-11-21(29-22)17-28-16-15-20-9-4-3-5-10-20/h3-14,19,28H,15-18H2,1-2H3
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n/an/a 342n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against alpha-2 delta-1 subunit of voltage gated subunit of Ca+2 channel in human


Bioorg Med Chem Lett 14: 2463-7 (2004)


Article DOI: 10.1016/s0960-894x(04)00340-3
BindingDB Entry DOI: 10.7270/Q23X876G
More data for this
Ligand-Target Pair
Voltage-gated calcium channel subunit alpha-2/delta


(Homo sapiens (Human))
BDBM50145308
PNG
((2-o-Tolyl-ethyl)-[6-(3-trifluoromethyl-[1,2,4]tri...)
Show SMILES Cc1ccccc1CCNCc1cccc(COc2nn3c(nnc3c3ccccc23)C(F)(F)F)n1
Show InChI InChI=1S/C26H23F3N6O/c1-17-7-2-3-8-18(17)13-14-30-15-19-9-6-10-20(31-19)16-36-24-22-12-5-4-11-21(22)23-32-33-25(26(27,28)29)35(23)34-24/h2-12,30H,13-16H2,1H3
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n/an/a 448n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against alpha2 delta-1 subunit of voltage-gated calcium channel in human.


Bioorg Med Chem Lett 14: 2463-7 (2004)


Article DOI: 10.1016/s0960-894x(04)00340-3
BindingDB Entry DOI: 10.7270/Q23X876G
More data for this
Ligand-Target Pair
Voltage-gated calcium channel subunit alpha-2/delta


(Homo sapiens (Human))
BDBM50145300
PNG
(CHEMBL420593 | [2-(4-Fluoro-phenyl)-ethyl]-[6-(3-t...)
Show SMILES Fc1ccc(CCNCc2cccc(COc3nn4c(nnc4c4ccccc34)C(F)(F)F)n2)cc1
Show InChI InChI=1S/C25H20F4N6O/c26-17-10-8-16(9-11-17)12-13-30-14-18-4-3-5-19(31-18)15-36-23-21-7-2-1-6-20(21)22-32-33-24(25(27,28)29)35(22)34-23/h1-11,30H,12-15H2
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n/an/a 630n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against alpha2 delta-1 subunit of voltage-gated calcium channel in human.


Bioorg Med Chem Lett 14: 2463-7 (2004)


Article DOI: 10.1016/s0960-894x(04)00340-3
BindingDB Entry DOI: 10.7270/Q23X876G
More data for this
Ligand-Target Pair
Voltage-gated calcium channel subunit alpha-2/delta


(Homo sapiens (Human))
BDBM50145325
PNG
(((S)-1-Methyl-2-phenyl-ethyl)-[6-(3-trifluoromethy...)
Show SMILES C[C@@H](Cc1ccccc1)NCc1cccc(COc2nn3c(nnc3c3ccccc23)C(F)(F)F)n1
Show InChI InChI=1S/C26H23F3N6O/c1-17(14-18-8-3-2-4-9-18)30-15-19-10-7-11-20(31-19)16-36-24-22-13-6-5-12-21(22)23-32-33-25(26(27,28)29)35(23)34-24/h2-13,17,30H,14-16H2,1H3/t17-/m0/s1
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n/an/a 700n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against alpha2 delta-1 subunit of voltage-gated calcium channel in human.


Bioorg Med Chem Lett 14: 2463-7 (2004)


Article DOI: 10.1016/s0960-894x(04)00340-3
BindingDB Entry DOI: 10.7270/Q23X876G
More data for this
Ligand-Target Pair
Voltage-gated calcium channel subunit alpha-2/delta


(Homo sapiens (Human))
BDBM50145309
PNG
(CHEMBL315485 | [2-(4-Methoxy-phenyl)-ethyl]-[6-(3-...)
Show SMILES COc1ccc(CCNCc2cccc(COc3nn4c(nnc4c4ccccc34)C(F)(F)F)n2)cc1
Show InChI InChI=1S/C26H23F3N6O2/c1-36-20-11-9-17(10-12-20)13-14-30-15-18-5-4-6-19(31-18)16-37-24-22-8-3-2-7-21(22)23-32-33-25(26(27,28)29)35(23)34-24/h2-12,30H,13-16H2,1H3
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n/an/a 829n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against alpha-2 delta-1 subunit of voltage gated subunit of Ca+2 channel in human


Bioorg Med Chem Lett 14: 2463-7 (2004)


Article DOI: 10.1016/s0960-894x(04)00340-3
BindingDB Entry DOI: 10.7270/Q23X876G
More data for this
Ligand-Target Pair
Voltage-gated calcium channel subunit alpha-2/delta


(Homo sapiens (Human))
BDBM50145312
PNG
((1-Methyl-2-phenyl-ethyl)-[6-(3-trifluoromethyl-[1...)
Show SMILES CC(Cc1ccccc1)NCc1cccc(COc2nn3c(nnc3c3ccccc23)C(F)(F)F)n1
Show InChI InChI=1S/C26H23F3N6O/c1-17(14-18-8-3-2-4-9-18)30-15-19-10-7-11-20(31-19)16-36-24-22-13-6-5-12-21(22)23-32-33-25(26(27,28)29)35(23)34-24/h2-13,17,30H,14-16H2,1H3
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n/an/a 1.37E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against alpha2 delta-1 subunit of voltage-gated calcium channel in human.


Bioorg Med Chem Lett 14: 2463-7 (2004)


Article DOI: 10.1016/s0960-894x(04)00340-3
BindingDB Entry DOI: 10.7270/Q23X876G
More data for this
Ligand-Target Pair
Voltage-gated calcium channel subunit alpha-2/delta


(Homo sapiens (Human))
BDBM50145310
PNG
(CHEMBL309390 | [2-(2-Methoxy-phenyl)-ethyl]-[6-(3-...)
Show SMILES COc1ccccc1CCNCc1cccc(COc2nn3c(nnc3c3ccccc23)C(F)(F)F)n1
Show InChI InChI=1S/C26H23F3N6O2/c1-36-22-12-5-2-7-17(22)13-14-30-15-18-8-6-9-19(31-18)16-37-24-21-11-4-3-10-20(21)23-32-33-25(26(27,28)29)35(23)34-24/h2-12,30H,13-16H2,1H3
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n/an/a 3.16E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against alpha-2 delta-1 subunit of voltage gated subunit of Ca+2 channel in human


Bioorg Med Chem Lett 14: 2463-7 (2004)


Article DOI: 10.1016/s0960-894x(04)00340-3
BindingDB Entry DOI: 10.7270/Q23X876G
More data for this
Ligand-Target Pair
Voltage-gated calcium channel subunit alpha-2/delta


(Homo sapiens (Human))
BDBM50145320
PNG
(CHEMBL315405 | Methyl-phenethyl-[6-(3-trifluoromet...)
Show SMILES CN(CCc1ccccc1)Cc1cccc(COc2nn3c(nnc3c3ccccc23)C(F)(F)F)n1
Show InChI InChI=1S/C26H23F3N6O/c1-34(15-14-18-8-3-2-4-9-18)16-19-10-7-11-20(30-19)17-36-24-22-13-6-5-12-21(22)23-31-32-25(26(27,28)29)35(23)33-24/h2-13H,14-17H2,1H3
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n/an/a 1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against alpha2 delta-1 subunit of voltage-gated calcium channel in human.


Bioorg Med Chem Lett 14: 2463-7 (2004)


Article DOI: 10.1016/s0960-894x(04)00340-3
BindingDB Entry DOI: 10.7270/Q23X876G
More data for this
Ligand-Target Pair
Voltage-gated calcium channel subunit alpha-2/delta


(Homo sapiens (Human))
BDBM50145323
PNG
(CHEMBL83372 | Phenethyl-{(R)-1-[6-(3-trifluorometh...)
Show SMILES C[C@@H](NCCc1ccccc1)c1cccc(COc2nn3c(nnc3c3ccccc23)C(F)(F)F)n1
Show InChI InChI=1S/C26H23F3N6O/c1-17(30-15-14-18-8-3-2-4-9-18)22-13-7-10-19(31-22)16-36-24-21-12-6-5-11-20(21)23-32-33-25(26(27,28)29)35(23)34-24/h2-13,17,30H,14-16H2,1H3/t17-/m1/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against alpha2 delta-1 subunit of voltage-gated calcium channel in human.


Bioorg Med Chem Lett 14: 2463-7 (2004)


Article DOI: 10.1016/s0960-894x(04)00340-3
BindingDB Entry DOI: 10.7270/Q23X876G
More data for this
Ligand-Target Pair
Voltage-gated calcium channel subunit alpha-2/delta


(Homo sapiens (Human))
BDBM50145315
PNG
((1,1-Dimethyl-2-phenyl-ethyl)-[6-(3-trifluoromethy...)
Show SMILES CC(C)(Cc1ccccc1)NCc1cccc(COc2nn3c(nnc3c3ccccc23)C(F)(F)F)n1
Show InChI InChI=1S/C27H25F3N6O/c1-26(2,15-18-9-4-3-5-10-18)31-16-19-11-8-12-20(32-19)17-37-24-22-14-7-6-13-21(22)23-33-34-25(27(28,29)30)36(23)35-24/h3-14,31H,15-17H2,1-2H3
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n/an/a 1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against alpha2 delta-1 subunit of voltage-gated calcium channel in human.


Bioorg Med Chem Lett 14: 2463-7 (2004)


Article DOI: 10.1016/s0960-894x(04)00340-3
BindingDB Entry DOI: 10.7270/Q23X876G
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%