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Compile Data Set for Download or QSAR

Found 766 hits with Last Name = 'mcdonald' and Initial = 'h'   
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 alpha2/delta subunit 1


(Mus musculus)
BDBM50179735
PNG
(4-(3,4-dichlorobenzylthio)-2-aminobutanoic acid | ...)
Show SMILES NC(CCSCc1ccc(Cl)c(Cl)c1)C(O)=O
Show InChI InChI=1S/C11H13Cl2NO2S/c12-8-2-1-7(5-9(8)13)6-17-4-3-10(14)11(15)16/h1-2,5,10H,3-4,6,14H2,(H,15,16)
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3.70n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]L-leucine from alpha2delta containing calcium channel in murine brain


Bioorg Med Chem Lett 16: 1138-41 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.108
BindingDB Entry DOI: 10.7270/Q2XS5TXV
More data for this
Ligand-Target Pair
Voltage-gated calcium channel alpha2/delta subunit 1


(Mus musculus)
BDBM50179703
PNG
(4-(4-chlorobenzylthio)-2-aminobutanoic acid | CHEM...)
Show SMILES NC(CCSCc1ccc(Cl)cc1)C(O)=O
Show InChI InChI=1S/C11H14ClNO2S/c12-9-3-1-8(2-4-9)7-16-6-5-10(13)11(14)15/h1-4,10H,5-7,13H2,(H,14,15)
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4.30n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]L-leucine from alpha2delta containing calcium channel in murine brain


Bioorg Med Chem Lett 16: 1138-41 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.108
BindingDB Entry DOI: 10.7270/Q2XS5TXV
More data for this
Ligand-Target Pair
Voltage-gated calcium channel alpha2/delta subunit 1


(Mus musculus)
BDBM50179700
PNG
(4-(4-bromobenzylthio)-2-aminobutanoic acid | CHEMB...)
Show SMILES NC(CCSCc1ccc(Br)cc1)C(O)=O
Show InChI InChI=1S/C11H14BrNO2S/c12-9-3-1-8(2-4-9)7-16-6-5-10(13)11(14)15/h1-4,10H,5-7,13H2,(H,14,15)
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4.5n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]L-leucine from alpha2delta containing calcium channel in murine brain


Bioorg Med Chem Lett 16: 1138-41 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.108
BindingDB Entry DOI: 10.7270/Q2XS5TXV
More data for this
Ligand-Target Pair
Voltage-gated calcium channel alpha2/delta subunit 1


(Mus musculus)
BDBM50179710
PNG
(4-(2,3-dichlorobenzylthio)-2-aminobutanoic acid | ...)
Show SMILES NC(CCSCc1cccc(Cl)c1Cl)C(O)=O
Show InChI InChI=1S/C11H13Cl2NO2S/c12-8-3-1-2-7(10(8)13)6-17-5-4-9(14)11(15)16/h1-3,9H,4-6,14H2,(H,15,16)
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5.30n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]L-leucine from alpha2delta containing calcium channel in murine brain


Bioorg Med Chem Lett 16: 1138-41 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.108
BindingDB Entry DOI: 10.7270/Q2XS5TXV
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM20458
PNG
(1-[(1R)-5-tert-butyl-2,3-dihydro-1H-inden-1-yl]-3-...)
Show SMILES CC(C)(C)c1ccc2[C@@H](CCc2c1)NC(=O)Nc1cccc2cnccc12 |r|
Show InChI InChI=1S/C23H25N3O/c1-23(2,3)17-8-9-18-15(13-17)7-10-21(18)26-22(27)25-20-6-4-5-16-14-24-12-11-19(16)20/h4-6,8-9,11-14,21H,7,10H2,1-3H3,(H2,25,26,27)/t21-/m1/s1
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7 -46.5n/an/a 5n/an/a7.425



Abbott Laboratories



Assay Description
The hTRPV1-expressing CHO cell membranes were incubated with [3H]A-778317 and test compounds to establish equilibrium. After incubation was terminate...


J Pharmacol Exp Ther 323: 285-93 (2007)


Article DOI: 10.1124/jpet.107.124305
BindingDB Entry DOI: 10.7270/Q28K77B0
More data for this
Ligand-Target Pair
Voltage-gated calcium channel alpha2/delta subunit 1


(Mus musculus)
BDBM50179732
PNG
(2-amino-4-(2-methyl-benzylsulfanyl)-butyric acid |...)
Show SMILES Cc1ccccc1CSCCC(N)C(O)=O
Show InChI InChI=1S/C12H17NO2S/c1-9-4-2-3-5-10(9)8-16-7-6-11(13)12(14)15/h2-5,11H,6-8,13H2,1H3,(H,14,15)
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7.60n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]L-leucine from alpha2delta containing calcium channel in murine brain


Bioorg Med Chem Lett 16: 1138-41 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.108
BindingDB Entry DOI: 10.7270/Q2XS5TXV
More data for this
Ligand-Target Pair
Voltage-gated calcium channel alpha2/delta subunit 1


(Mus musculus)
BDBM50179701
PNG
(4-(2,3,4-trichlorobenzylthio)-2-aminobutanoic acid...)
Show SMILES NC(CCSCc1ccc(Cl)c(Cl)c1Cl)C(O)=O
Show InChI InChI=1S/C11H12Cl3NO2S/c12-7-2-1-6(9(13)10(7)14)5-18-4-3-8(15)11(16)17/h1-2,8H,3-5,15H2,(H,16,17)
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18n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]L-leucine from alpha2delta containing calcium channel in murine brain


Bioorg Med Chem Lett 16: 1138-41 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.108
BindingDB Entry DOI: 10.7270/Q2XS5TXV
More data for this
Ligand-Target Pair
Voltage-gated calcium channel alpha2/delta subunit 1


(Mus musculus)
BDBM50179689
PNG
(4-(3,5-dichlorobenzylthio)-2-aminobutanoic acid | ...)
Show SMILES NC(CCSCc1cc(Cl)cc(Cl)c1)C(O)=O
Show InChI InChI=1S/C11H13Cl2NO2S/c12-8-3-7(4-9(13)5-8)6-17-2-1-10(14)11(15)16/h3-5,10H,1-2,6,14H2,(H,15,16)
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19n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]L-leucine from alpha2delta containing calcium channel in murine brain


Bioorg Med Chem Lett 16: 1138-41 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.108
BindingDB Entry DOI: 10.7270/Q2XS5TXV
More data for this
Ligand-Target Pair
Voltage-gated calcium channel alpha2/delta subunit 1


(Mus musculus)
BDBM50179707
PNG
(4-(3-fluorobenzylthio)-2-aminobutanoic acid | CHEM...)
Show SMILES NC(CCSCc1cccc(F)c1)C(O)=O
Show InChI InChI=1S/C11H14FNO2S/c12-9-3-1-2-8(6-9)7-16-5-4-10(13)11(14)15/h1-3,6,10H,4-5,7,13H2,(H,14,15)
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19n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]L-leucine from alpha2delta containing calcium channel in murine brain


Bioorg Med Chem Lett 16: 1138-41 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.108
BindingDB Entry DOI: 10.7270/Q2XS5TXV
More data for this
Ligand-Target Pair
Voltage-gated calcium channel alpha2/delta subunit 1


(Mus musculus)
BDBM50179711
PNG
(4-(2-bromobenzylthio)-2-aminobutanoic acid | CHEMB...)
Show SMILES NC(CCSCc1ccccc1Br)C(O)=O
Show InChI InChI=1S/C11H14BrNO2S/c12-9-4-2-1-3-8(9)7-16-6-5-10(13)11(14)15/h1-4,10H,5-7,13H2,(H,14,15)
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20n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]L-leucine from alpha2delta containing calcium channel in murine brain


Bioorg Med Chem Lett 16: 1138-41 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.108
BindingDB Entry DOI: 10.7270/Q2XS5TXV
More data for this
Ligand-Target Pair
Voltage-gated calcium channel alpha2/delta subunit 1


(Mus musculus)
BDBM50179736
PNG
(4-(2,5-dichlorobenzylthio)-2-aminobutanoic acid | ...)
Show SMILES NC(CCSCc1cc(Cl)ccc1Cl)C(O)=O
Show InChI InChI=1S/C11H13Cl2NO2S/c12-8-1-2-9(13)7(5-8)6-17-4-3-10(14)11(15)16/h1-2,5,10H,3-4,6,14H2,(H,15,16)
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21n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]L-leucine from alpha2delta containing calcium channel in murine brain


Bioorg Med Chem Lett 16: 1138-41 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.108
BindingDB Entry DOI: 10.7270/Q2XS5TXV
More data for this
Ligand-Target Pair
Voltage-gated calcium channel alpha2/delta subunit 1


(Mus musculus)
BDBM50179722
PNG
(4-(3-chlorobenzylthio)-2-aminobutanoic acid | CHEM...)
Show SMILES NC(CCSCc1cccc(Cl)c1)C(O)=O
Show InChI InChI=1S/C11H14ClNO2S/c12-9-3-1-2-8(6-9)7-16-5-4-10(13)11(14)15/h1-3,6,10H,4-5,7,13H2,(H,14,15)
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26n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]L-leucine from alpha2delta containing calcium channel in murine brain


Bioorg Med Chem Lett 16: 1138-41 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.108
BindingDB Entry DOI: 10.7270/Q2XS5TXV
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM20464
PNG
((2E)-3-[2-(piperidin-1-yl)-6-(trifluoromethyl)pyri...)
Show SMILES FC(F)(F)c1ccc(\C=C\C(=O)Nc2ccc3cccnc3c2)c(n1)N1CCCCC1
Show InChI InChI=1S/C23H21F3N4O/c24-23(25,26)20-10-7-17(22(29-20)30-13-2-1-3-14-30)8-11-21(31)28-18-9-6-16-5-4-12-27-19(16)15-18/h4-12,15H,1-3,13-14H2,(H,28,31)/b11-8+
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27 -43.2n/an/a 34n/an/a7.425



Abbott Laboratories



Assay Description
The hTRPV1-expressing CHO cell membranes were incubated with [3H]A-778317 and test compounds to establish equilibrium. After incubation was terminate...


J Pharmacol Exp Ther 323: 285-93 (2007)


Article DOI: 10.1124/jpet.107.124305
BindingDB Entry DOI: 10.7270/Q28K77B0
More data for this
Ligand-Target Pair
Voltage-gated calcium channel alpha2/delta subunit 1


(Mus musculus)
BDBM50179713
PNG
((S)-2-amino-4-(benzylthio)butanoic acid | CHEMBL38...)
Show SMILES N[C@@H](CCSCc1ccccc1)C(O)=O
Show InChI InChI=1S/C11H15NO2S/c12-10(11(13)14)6-7-15-8-9-4-2-1-3-5-9/h1-5,10H,6-8,12H2,(H,13,14)/t10-/m0/s1
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28n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]L-leucine from alpha2delta containing calcium channel in murine brain


Bioorg Med Chem Lett 16: 1138-41 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.108
BindingDB Entry DOI: 10.7270/Q2XS5TXV
More data for this
Ligand-Target Pair
Voltage-gated calcium channel alpha2/delta subunit 1


(Mus musculus)
BDBM50179715
PNG
(4-(2-(trifluoromethyl)benzylthio)-2-aminobutanoic ...)
Show SMILES NC(CCSCc1ccccc1C(F)(F)F)C(O)=O
Show InChI InChI=1S/C12H14F3NO2S/c13-12(14,15)9-4-2-1-3-8(9)7-19-6-5-10(16)11(17)18/h1-4,10H,5-7,16H2,(H,17,18)
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31n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]L-leucine from alpha2delta containing calcium channel in murine brain


Bioorg Med Chem Lett 16: 1138-41 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.108
BindingDB Entry DOI: 10.7270/Q2XS5TXV
More data for this
Ligand-Target Pair
Voltage-gated calcium channel alpha2/delta subunit 1


(Mus musculus)
BDBM50179727
PNG
(4-(3-bromobenzylthio)-2-aminobutanoic acid | CHEMB...)
Show SMILES NC(CCSCc1cccc(Br)c1)C(O)=O
Show InChI InChI=1S/C11H14BrNO2S/c12-9-3-1-2-8(6-9)7-16-5-4-10(13)11(14)15/h1-3,6,10H,4-5,7,13H2,(H,14,15)
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31n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]L-leucine from alpha2delta containing calcium channel in murine brain


Bioorg Med Chem Lett 16: 1138-41 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.108
BindingDB Entry DOI: 10.7270/Q2XS5TXV
More data for this
Ligand-Target Pair
Voltage-gated calcium channel alpha2/delta subunit 1


(Mus musculus)
BDBM50179690
PNG
(4-(3-nitrobenzylthio)-2-aminobutanoic acid | CHEMB...)
Show SMILES NC(CCSCc1cccc(c1)[N+]([O-])=O)C(O)=O
Show InChI InChI=1S/C11H14N2O4S/c12-10(11(14)15)4-5-18-7-8-2-1-3-9(6-8)13(16)17/h1-3,6,10H,4-5,7,12H2,(H,14,15)
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39n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]L-leucine from alpha2delta containing calcium channel in murine brain


Bioorg Med Chem Lett 16: 1138-41 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.108
BindingDB Entry DOI: 10.7270/Q2XS5TXV
More data for this
Ligand-Target Pair
Voltage-gated calcium channel alpha2/delta subunit 1


(Mus musculus)
BDBM50179696
PNG
(2-amino-2-(3-bromophenyl)acetic acid | CHEMBL38237...)
Show SMILES NC(C(O)=O)c1cccc(Br)c1
Show InChI InChI=1S/C8H8BrNO2/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7H,10H2,(H,11,12)
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39n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]L-leucine from alpha2delta containing calcium channel in murine brain


Bioorg Med Chem Lett 16: 1138-41 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.108
BindingDB Entry DOI: 10.7270/Q2XS5TXV
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM20334
PNG
(1-Isoquinolin-5-yl-3-(4-trifluoromethyl-benzyl)-ur...)
Show SMILES FC(F)(F)c1ccc(CNC(=O)Nc2cccc3cnccc23)cc1
Show InChI InChI=1S/C18H14F3N3O/c19-18(20,21)14-6-4-12(5-7-14)10-23-17(25)24-16-3-1-2-13-11-22-9-8-15(13)16/h1-9,11H,10H2,(H2,23,24,25)
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47 -41.8n/an/a 11n/an/a7.425



Abbott Laboratories



Assay Description
The hTRPV1-expressing CHO cell membranes were incubated with [3H]A-778317 and test compounds to establish equilibrium. After incubation was terminate...


J Pharmacol Exp Ther 323: 285-93 (2007)


Article DOI: 10.1124/jpet.107.124305
BindingDB Entry DOI: 10.7270/Q28K77B0
More data for this
Ligand-Target Pair
Voltage-gated calcium channel alpha2/delta subunit 1


(Mus musculus)
BDBM50179731
PNG
(2-amino-2-(3-chlorophenyl)acetic acid | CHEMBL2046...)
Show SMILES NC(C(O)=O)c1cccc(Cl)c1
Show InChI InChI=1S/C8H8ClNO2/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7H,10H2,(H,11,12)
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54n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]L-leucine from alpha2delta containing calcium channel in murine brain


Bioorg Med Chem Lett 16: 1138-41 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.108
BindingDB Entry DOI: 10.7270/Q2XS5TXV
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM20465
PNG
(1-[(1R,2S)-6-fluoro-1-{[3-(trifluoromethyl)phenyl]...)
Show SMILES Fc1ccc2[C@@H](Cc3cccc(c3)C(F)(F)F)[C@H](CCc2c1)NC(=O)Nc1cccc2cnccc12 |r|
Show InChI InChI=1S/C28H23F4N3O/c29-21-8-9-22-18(15-21)7-10-26(24(22)14-17-3-1-5-20(13-17)28(30,31)32)35-27(36)34-25-6-2-4-19-16-33-12-11-23(19)25/h1-6,8-9,11-13,15-16,24,26H,7,10,14H2,(H2,34,35,36)/t24-,26+/m1/s1
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58 -41.3n/an/a 46n/an/a7.425



Abbott Laboratories



Assay Description
The hTRPV1-expressing CHO cell membranes were incubated with [3H]A-778317 and test compounds to establish equilibrium. After incubation was terminate...


J Pharmacol Exp Ther 323: 285-93 (2007)


Article DOI: 10.1124/jpet.107.124305
BindingDB Entry DOI: 10.7270/Q28K77B0
More data for this
Ligand-Target Pair
Voltage-gated calcium channel alpha2/delta subunit 1


(Mus musculus)
BDBM50179712
PNG
((S)-2-amino-2-cyclohexylacetic acid | CHEMBL382372...)
Show SMILES N[C@@H](C1CCCCC1)C(O)=O
Show InChI InChI=1S/C8H15NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h6-7H,1-5,9H2,(H,10,11)/t7-/m0/s1
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60n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]L-leucine from alpha2delta containing calcium channel in murine brain


Bioorg Med Chem Lett 16: 1138-41 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.108
BindingDB Entry DOI: 10.7270/Q2XS5TXV
More data for this
Ligand-Target Pair
Voltage-gated calcium channel alpha2/delta subunit 1


(Mus musculus)
BDBM50179718
PNG
(CHEMBL380671 | rac-2-amino-5-cyclohexylpentanoic a...)
Show SMILES NC(CCCC1CCCCC1)C(O)=O
Show InChI InChI=1S/C11H21NO2/c12-10(11(13)14)8-4-7-9-5-2-1-3-6-9/h9-10H,1-8,12H2,(H,13,14)
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60n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]L-leucine from alpha2delta containing calcium channel in murine brain


Bioorg Med Chem Lett 16: 1138-41 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.108
BindingDB Entry DOI: 10.7270/Q2XS5TXV
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM20285
PNG
(Resiniferatoxin | [(1R,2R,6R,10S,11R,15R,17R)-13-b...)
Show SMILES [H][C@]12OC3(Cc4ccccc4)O[C@]1(C[C@@H](C)[C@]1(O3)[C@]3([H])C=C(C)C(=O)[C@@]3(O)CC(COC(=O)Cc3ccc(O)c(OC)c3)=C[C@@]21[H])C(C)=C |c:47,t:23,TLB:11:3:12.14.13:44,THB:4:3:12.14.13:44|
Show InChI InChI=1S/C37H40O9/c1-21(2)35-17-23(4)37-27(33(35)44-36(45-35,46-37)19-24-9-7-6-8-10-24)14-26(18-34(41)30(37)13-22(3)32(34)40)20-43-31(39)16-25-11-12-28(38)29(15-25)42-5/h6-15,23,27,30,33,38,41H,1,16-20H2,2-5H3/t23-,27+,30-,33-,34-,35-,36?,37-/m1/s1
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65 -41.0n/an/a 24n/an/a7.425



Abbott Laboratories



Assay Description
The hTRPV1-expressing CHO cell membranes were incubated with [3H]A-778317 and test compounds to establish equilibrium. After incubation was terminate...


J Pharmacol Exp Ther 323: 285-93 (2007)


Article DOI: 10.1124/jpet.107.124305
BindingDB Entry DOI: 10.7270/Q28K77B0
More data for this
Ligand-Target Pair
Voltage-gated calcium channel alpha2/delta subunit 1


(Mus musculus)
BDBM50179737
PNG
(4-(3,4-dimethylbenzylthio)-2-aminobutanoic acid | ...)
Show SMILES Cc1ccc(CSCCC(N)C(O)=O)cc1C
Show InChI InChI=1S/C13H19NO2S/c1-9-3-4-11(7-10(9)2)8-17-6-5-12(14)13(15)16/h3-4,7,12H,5-6,8,14H2,1-2H3,(H,15,16)
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66n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]L-leucine from alpha2delta containing calcium channel in murine brain


Bioorg Med Chem Lett 16: 1138-41 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.108
BindingDB Entry DOI: 10.7270/Q2XS5TXV
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM20466
PNG
(A-784168 | CHEMBL482834 | N-[4-(trifluoromethane)s...)
Show SMILES FC(F)(F)c1cccnc1N1CCC(=CC1)C(=O)Nc1ccc(cc1)S(=O)(=O)C(F)(F)F |c:14|
Show InChI InChI=1S/C19H15F6N3O3S/c20-18(21,22)15-2-1-9-26-16(15)28-10-7-12(8-11-28)17(29)27-13-3-5-14(6-4-13)32(30,31)19(23,24)25/h1-7,9H,8,10-11H2,(H,27,29)
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71 -40.8n/an/a 74n/an/a7.425



Abbott Laboratories



Assay Description
The hTRPV1-expressing CHO cell membranes were incubated with [3H]A-778317 and test compounds to establish equilibrium. After incubation was terminate...


J Pharmacol Exp Ther 323: 285-93 (2007)


Article DOI: 10.1124/jpet.107.124305
BindingDB Entry DOI: 10.7270/Q28K77B0
More data for this
Ligand-Target Pair
Voltage-gated calcium channel alpha2/delta subunit 1


(Mus musculus)
BDBM50179698
PNG
(4-(4-tert-butylbenzylthio)-2-aminobutanoic acid | ...)
Show SMILES CC(C)(C)c1ccc(CSCCC(N)C(O)=O)cc1
Show InChI InChI=1S/C15H23NO2S/c1-15(2,3)12-6-4-11(5-7-12)10-19-9-8-13(16)14(17)18/h4-7,13H,8-10,16H2,1-3H3,(H,17,18)
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79n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]L-leucine from alpha2delta containing calcium channel in murine brain


Bioorg Med Chem Lett 16: 1138-41 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.108
BindingDB Entry DOI: 10.7270/Q2XS5TXV
More data for this
Ligand-Target Pair
Voltage-gated calcium channel alpha2/delta subunit 1


(Mus musculus)
BDBM50179725
PNG
((S)-2-amino-3-cyclohexylpropanoic acid | 2-AMINO-3...)
Show SMILES N[C@@H](CC1CCCCC1)C(O)=O
Show InChI InChI=1S/C9H17NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h7-8H,1-6,10H2,(H,11,12)/t8-/m0/s1
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90n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]L-leucine from alpha2delta containing calcium channel in murine brain


Bioorg Med Chem Lett 16: 1138-41 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.108
BindingDB Entry DOI: 10.7270/Q2XS5TXV
More data for this
Ligand-Target Pair
Voltage-gated calcium channel alpha2/delta subunit 1


(Mus musculus)
BDBM50179717
PNG
(2-amino-2-(2,3-difluorophenyl)acetic acid | CHEMBL...)
Show SMILES NC(C(O)=O)c1cccc(F)c1F
Show InChI InChI=1S/C8H7F2NO2/c9-5-3-1-2-4(6(5)10)7(11)8(12)13/h1-3,7H,11H2,(H,12,13)
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96n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]L-leucine from alpha2delta containing calcium channel in murine brain


Bioorg Med Chem Lett 16: 1138-41 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.108
BindingDB Entry DOI: 10.7270/Q2XS5TXV
More data for this
Ligand-Target Pair
Voltage-gated calcium channel alpha2/delta subunit 1


(Mus musculus)
BDBM50179693
PNG
((S)-2-amino-4-(ethylthio)butanoic acid | 2-AMINO-4...)
Show SMILES CCSCC[C@H](N)C(O)=O
Show InChI InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1
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100n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]L-leucine from alpha2delta containing calcium channel in murine brain


Bioorg Med Chem Lett 16: 1138-41 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.108
BindingDB Entry DOI: 10.7270/Q2XS5TXV
More data for this
Ligand-Target Pair
Voltage-gated calcium channel alpha2/delta subunit 1


(Mus musculus)
BDBM50179728
PNG
(4-(2,4-bis(trifluoromethyl)benzylthio)-2-aminobuta...)
Show SMILES NC(CCSCc1ccc(cc1C(F)(F)F)C(F)(F)F)C(O)=O
Show InChI InChI=1S/C13H13F6NO2S/c14-12(15,16)8-2-1-7(9(5-8)13(17,18)19)6-23-4-3-10(20)11(21)22/h1-2,5,10H,3-4,6,20H2,(H,21,22)
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100n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]L-leucine from alpha2delta containing calcium channel in murine brain


Bioorg Med Chem Lett 16: 1138-41 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.108
BindingDB Entry DOI: 10.7270/Q2XS5TXV
More data for this
Ligand-Target Pair
Voltage-gated calcium channel alpha2/delta subunit 1


(Mus musculus)
BDBM50179697
PNG
((S)-2-amino-3-(benzylthio)propanoic acid | CHEMBL2...)
Show SMILES N[C@H](CSCc1ccccc1)C(O)=O
Show InChI InChI=1S/C10H13NO2S/c11-9(10(12)13)7-14-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m1/s1
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110n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]L-leucine from alpha2delta containing calcium channel in murine brain


Bioorg Med Chem Lett 16: 1138-41 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.108
BindingDB Entry DOI: 10.7270/Q2XS5TXV
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM20467
PNG
(3-[(1S)-5-tert-butyl-2,3-dihydro-1H-inden-1-yl]-1-...)
Show SMILES CC(C)(C)c1ccc2[C@H](CCc2c1)NC(=O)Nc1cccc2cnccc12 |r|
Show InChI InChI=1S/C23H25N3O/c1-23(2,3)17-8-9-18-15(13-17)7-10-21(18)26-22(27)25-20-6-4-5-16-14-24-12-11-19(16)20/h4-6,8-9,11-14,21H,7,10H2,1-3H3,(H2,25,26,27)/t21-/m0/s1
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112 -39.7n/an/a 34n/an/a7.425



Abbott Laboratories



Assay Description
The hTRPV1-expressing CHO cell membranes were incubated with [3H]A-778317 and test compounds to establish equilibrium. After incubation was terminate...


J Pharmacol Exp Ther 323: 285-93 (2007)


Article DOI: 10.1124/jpet.107.124305
BindingDB Entry DOI: 10.7270/Q28K77B0
More data for this
Ligand-Target Pair
Voltage-gated calcium channel alpha2/delta subunit 1


(Mus musculus)
BDBM50179694
PNG
(4-(3-(trifluoromethyl)benzylthio)-2-aminobutanoic ...)
Show SMILES NC(CCSCc1cccc(c1)C(F)(F)F)C(O)=O
Show InChI InChI=1S/C12H14F3NO2S/c13-12(14,15)9-3-1-2-8(6-9)7-19-5-4-10(16)11(17)18/h1-3,6,10H,4-5,7,16H2,(H,17,18)
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120n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]L-leucine from alpha2delta containing calcium channel in murine brain


Bioorg Med Chem Lett 16: 1138-41 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.108
BindingDB Entry DOI: 10.7270/Q2XS5TXV
More data for this
Ligand-Target Pair
Voltage-gated calcium channel alpha2/delta subunit 1


(Mus musculus)
BDBM50080153
PNG
((1-Aminomethyl-cyclohexyl)-acetic acid | 2-(1-(ami...)
Show SMILES NCC1(CC(O)=O)CCCCC1
Show InChI InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)
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120n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]L-leucine from alpha2delta containing calcium channel in murine brain


Bioorg Med Chem Lett 16: 1138-41 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.108
BindingDB Entry DOI: 10.7270/Q2XS5TXV
More data for this
Ligand-Target Pair
Voltage-gated calcium channel alpha2/delta subunit 1


(Mus musculus)
BDBM50179709
PNG
((S)-2-amino-2-phenylpropanoic acid | CHEMBL203931)
Show SMILES CC(N)(C(O)=O)c1ccccc1
Show InChI InChI=1S/C9H11NO2/c1-9(10,8(11)12)7-5-3-2-4-6-7/h2-6H,10H2,1H3,(H,11,12)
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170n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]L-leucine from alpha2delta containing calcium channel in murine brain


Bioorg Med Chem Lett 16: 1138-41 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.108
BindingDB Entry DOI: 10.7270/Q2XS5TXV
More data for this
Ligand-Target Pair
Voltage-gated calcium channel alpha2/delta subunit 1


(Mus musculus)
BDBM50179721
PNG
((2S)-amino(phenyl)ethanoic acid | (S)-phenylglycin...)
Show SMILES N[C@H](C(O)=O)c1ccccc1
Show InChI InChI=1S/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11)/t7-/m0/s1
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180n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]L-leucine from alpha2delta containing calcium channel in murine brain


Bioorg Med Chem Lett 16: 1138-41 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.108
BindingDB Entry DOI: 10.7270/Q2XS5TXV
More data for this
Ligand-Target Pair
Voltage-gated calcium channel alpha2/delta subunit 1


(Mus musculus)
BDBM50179734
PNG
(2-amino-2-(thiophen-2-yl)acetic acid | CHEMBL38257...)
Show SMILES NC(C(O)=O)c1cccs1
Show InChI InChI=1S/C6H7NO2S/c7-5(6(8)9)4-2-1-3-10-4/h1-3,5H,7H2,(H,8,9)
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210n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]L-leucine from alpha2delta containing calcium channel in murine brain


Bioorg Med Chem Lett 16: 1138-41 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.108
BindingDB Entry DOI: 10.7270/Q2XS5TXV
More data for this
Ligand-Target Pair
Voltage-gated calcium channel alpha2/delta subunit 1


(Mus musculus)
BDBM50179706
PNG
(2-amino-4-(biphenyl-4-ylmethylsulfanyl)-butyric ac...)
Show SMILES NC(CCSCc1ccc(cc1)-c1ccccc1)C(O)=O
Show InChI InChI=1S/C17H19NO2S/c18-16(17(19)20)10-11-21-12-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-9,16H,10-12,18H2,(H,19,20)
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260n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]L-leucine from alpha2delta containing calcium channel in murine brain


Bioorg Med Chem Lett 16: 1138-41 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.108
BindingDB Entry DOI: 10.7270/Q2XS5TXV
More data for this
Ligand-Target Pair
Voltage-gated calcium channel alpha2/delta subunit 1


(Mus musculus)
BDBM50179723
PNG
(2-amino-2-(2-fluorophenyl)acetic acid | CHEMBL3837...)
Show SMILES NC(C(O)=O)c1ccccc1F
Show InChI InChI=1S/C8H8FNO2/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4,7H,10H2,(H,11,12)
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260n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]L-leucine from alpha2delta containing calcium channel in murine brain


Bioorg Med Chem Lett 16: 1138-41 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.108
BindingDB Entry DOI: 10.7270/Q2XS5TXV
More data for this
Ligand-Target Pair
Voltage-gated calcium channel alpha2/delta subunit 1


(Mus musculus)
BDBM50179692
PNG
(2-amino-2-(3-chloro-4-fluorophenyl)acetic acid | C...)
Show SMILES NC(C(O)=O)c1ccc(F)c(Cl)c1
Show InChI InChI=1S/C8H7ClFNO2/c9-5-3-4(1-2-6(5)10)7(11)8(12)13/h1-3,7H,11H2,(H,12,13)
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310n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]L-leucine from alpha2delta containing calcium channel in murine brain


Bioorg Med Chem Lett 16: 1138-41 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.108
BindingDB Entry DOI: 10.7270/Q2XS5TXV
More data for this
Ligand-Target Pair
Voltage-gated calcium channel alpha2/delta subunit 1


(Mus musculus)
BDBM50179726
PNG
(4-(3-(trifluoromethoxy)benzylthio)-2-aminobutanoic...)
Show SMILES NC(CCSCc1cccc(OC(F)(F)F)c1)C(O)=O
Show InChI InChI=1S/C12H14F3NO3S/c13-12(14,15)19-9-3-1-2-8(6-9)7-20-5-4-10(16)11(17)18/h1-3,6,10H,4-5,7,16H2,(H,17,18)
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320n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]L-leucine from alpha2delta containing calcium channel in murine brain


Bioorg Med Chem Lett 16: 1138-41 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.108
BindingDB Entry DOI: 10.7270/Q2XS5TXV
More data for this
Ligand-Target Pair
Voltage-gated calcium channel alpha2/delta subunit 1


(Mus musculus)
BDBM50179702
PNG
(4-(3,5-dimethylbenzylthio)-2-aminobutanoic acid | ...)
Show SMILES Cc1cc(C)cc(CSCCC(N)C(O)=O)c1
Show InChI InChI=1S/C13H19NO2S/c1-9-5-10(2)7-11(6-9)8-17-4-3-12(14)13(15)16/h5-7,12H,3-4,8,14H2,1-2H3,(H,15,16)
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450n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]L-leucine from alpha2delta containing calcium channel in murine brain


Bioorg Med Chem Lett 16: 1138-41 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.108
BindingDB Entry DOI: 10.7270/Q2XS5TXV
More data for this
Ligand-Target Pair
Voltage-gated calcium channel alpha2/delta subunit 1


(Mus musculus)
BDBM50179714
PNG
(4-(3-methoxybenzylthio)-2-aminobutanoic acid | CHE...)
Show SMILES COc1cccc(CSCCC(N)C(O)=O)c1
Show InChI InChI=1S/C12H17NO3S/c1-16-10-4-2-3-9(7-10)8-17-6-5-11(13)12(14)15/h2-4,7,11H,5-6,8,13H2,1H3,(H,14,15)
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510n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]L-leucine from alpha2delta containing calcium channel in murine brain


Bioorg Med Chem Lett 16: 1138-41 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.108
BindingDB Entry DOI: 10.7270/Q2XS5TXV
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM20459
PNG
(Tinyatoxin | [(1R,2R,6R,10S,11R,15R,17R)-13-benzyl...)
Show SMILES [H][C@]12OC3(Cc4ccccc4)O[C@]1(C[C@@H](C)[C@]1(O3)[C@]3([H])C=C(C)C(=O)[C@@]3(O)CC(COC(=O)Cc3ccc(O)cc3)=C[C@@]21[H])C(C)=C |c:45,t:23,TLB:11:3:12.14.13:42,THB:4:3:12.14.13:42|
Show InChI InChI=1S/C36H38O8/c1-21(2)34-17-23(4)36-28(32(34)42-35(43-34,44-36)19-25-8-6-5-7-9-25)15-26(18-33(40)29(36)14-22(3)31(33)39)20-41-30(38)16-24-10-12-27(37)13-11-24/h5-15,23,28-29,32,37,40H,1,16-20H2,2-4H3/t23-,28+,29-,32-,33-,34-,35?,36-/m1/s1
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589 -35.6n/an/a 129n/an/a7.425



Abbott Laboratories



Assay Description
The hTRPV1-expressing CHO cell membranes were incubated with [3H]A-778317 and test compounds to establish equilibrium. After incubation was terminate...


J Pharmacol Exp Ther 323: 285-93 (2007)


Article DOI: 10.1124/jpet.107.124305
BindingDB Entry DOI: 10.7270/Q28K77B0
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM20468
PNG
(3-(2-bromophenyl)-1-{2-[ethyl(3-methylphenyl)amino...)
Show SMILES CCN(CCNC(=O)Nc1ccccc1Br)c1cccc(C)c1
Show InChI InChI=1S/C18H22BrN3O/c1-3-22(15-8-6-7-14(2)13-15)12-11-20-18(23)21-17-10-5-4-9-16(17)19/h4-10,13H,3,11-12H2,1-2H3,(H2,20,21,23)
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603 -35.5n/an/a 95n/an/a7.425



Abbott Laboratories



Assay Description
The hTRPV1-expressing CHO cell membranes were incubated with [3H]A-778317 and test compounds to establish equilibrium. After incubation was terminate...


J Pharmacol Exp Ther 323: 285-93 (2007)


Article DOI: 10.1124/jpet.107.124305
BindingDB Entry DOI: 10.7270/Q28K77B0
More data for this
Ligand-Target Pair
Voltage-gated calcium channel alpha2/delta subunit 1


(Mus musculus)
BDBM50179704
PNG
(4-(2-cyanobenzylthio)-2-aminobutanoic acid | CHEMB...)
Show SMILES NC(CCSCc1ccccc1C#N)C(O)=O
Show InChI InChI=1S/C12H14N2O2S/c13-7-9-3-1-2-4-10(9)8-17-6-5-11(14)12(15)16/h1-4,11H,5-6,8,14H2,(H,15,16)
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760n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]L-leucine from alpha2delta containing calcium channel in murine brain


Bioorg Med Chem Lett 16: 1138-41 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.108
BindingDB Entry DOI: 10.7270/Q2XS5TXV
More data for this
Ligand-Target Pair
Voltage-gated calcium channel alpha2/delta subunit 1


(Mus musculus)
BDBM50179730
PNG
(4-(3-cyanobenzylthio)-2-aminobutanoic acid | CHEMB...)
Show SMILES NC(CCSCc1cccc(c1)C#N)C(O)=O
Show InChI InChI=1S/C12H14N2O2S/c13-7-9-2-1-3-10(6-9)8-17-5-4-11(14)12(15)16/h1-3,6,11H,4-5,8,14H2,(H,15,16)
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840n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]L-leucine from alpha2delta containing calcium channel in murine brain


Bioorg Med Chem Lett 16: 1138-41 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.108
BindingDB Entry DOI: 10.7270/Q2XS5TXV
More data for this
Ligand-Target Pair
Voltage-gated calcium channel alpha2/delta subunit 1


(Mus musculus)
BDBM50179691
PNG
((S)-2-amino-2-o-tolylacetic acid | CHEMBL204179)
Show SMILES Cc1ccccc1[C@H](N)C(O)=O
Show InChI InChI=1S/C9H11NO2/c1-6-4-2-3-5-7(6)8(10)9(11)12/h2-5,8H,10H2,1H3,(H,11,12)/t8-/m0/s1
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890n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]L-leucine from alpha2delta containing calcium channel in murine brain


Bioorg Med Chem Lett 16: 1138-41 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.108
BindingDB Entry DOI: 10.7270/Q2XS5TXV
More data for this
Ligand-Target Pair
Voltage-gated calcium channel alpha2/delta subunit 1


(Mus musculus)
BDBM18073
PNG
((2S)-2-amino-3-phenylpropanoic acid | CHEMBL301523...)
Show SMILES N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
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980n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]L-leucine from alpha2delta containing calcium channel in murine brain


Bioorg Med Chem Lett 16: 1138-41 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.108
BindingDB Entry DOI: 10.7270/Q2XS5TXV
More data for this
Ligand-Target Pair
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