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Compile Data Set for Download or QSAR

Found 63 hits with Last Name = 'natale' and Initial = 'nr'   
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-dependent L-type calcium channel subunit alpha-1C


(RAT)
BDBM50079458
PNG
(2,6-Dimethyl-4-[3-methyl-5-(2-naphthalen-1-yl-ethy...)
Show SMILES CCOC(=O)C1C(c2c(C)noc2CCc2cccc3ccccc23)C(C(=O)OCC)=C(C)N=C1C |c:36,t:33|
Show InChI InChI=1S/C29H32N2O5/c1-6-34-28(32)25-17(3)30-18(4)26(29(33)35-7-2)27(25)24-19(5)31-36-23(24)16-15-21-13-10-12-20-11-8-9-14-22(20)21/h8-14,25,27H,6-7,15-16H2,1-5H3
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2.20n/an/an/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-PN200-110 binding from calcium channels of rat cardiac membranes.


J Med Chem 42: 3087-93 (1999)


Article DOI: 10.1021/jm980439q
BindingDB Entry DOI: 10.7270/Q20C4TZD
More data for this
Ligand-Target Pair
Voltage-dependent L-type calcium channel subunit alpha-1C


(Homo sapiens (Human))
BDBM50079458
PNG
(2,6-Dimethyl-4-[3-methyl-5-(2-naphthalen-1-yl-ethy...)
Show SMILES CCOC(=O)C1C(c2c(C)noc2CCc2cccc3ccccc23)C(C(=O)OCC)=C(C)N=C1C |c:36,t:33|
Show InChI InChI=1S/C29H32N2O5/c1-6-34-28(32)25-17(3)30-18(4)26(29(33)35-7-2)27(25)24-19(5)31-36-23(24)16-15-21-13-10-12-20-11-8-9-14-22(20)21/h8-14,25,27H,6-7,15-16H2,1-5H3
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4.10n/an/an/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-PN200-110 binding to calcium channels in guinea pig cardiac membranes.


J Med Chem 42: 3087-93 (1999)


Article DOI: 10.1021/jm980439q
BindingDB Entry DOI: 10.7270/Q20C4TZD
More data for this
Ligand-Target Pair
Voltage-dependent L-type calcium channel subunit alpha-1C


(RAT)
BDBM50079463
PNG
(4-{5-[2-(3-Bromo-phenyl)-ethyl]-3-phenyl-isoxazol-...)
Show SMILES CCOC(=O)C1C(c2c(CCc3cccc(Br)c3)onc2-c2ccccc2)C(C(=O)OCC)=C(C)N=C1C |c:38,t:35|
Show InChI InChI=1S/C30H31BrN2O5/c1-5-36-29(34)24-18(3)32-19(4)25(30(35)37-6-2)27(24)26-23(16-15-20-11-10-14-22(31)17-20)38-33-28(26)21-12-8-7-9-13-21/h7-14,17,24,27H,5-6,15-16H2,1-4H3
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5.60n/an/an/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-PN200-110 binding from calcium channels of rat cardiac membranes.


J Med Chem 42: 3087-93 (1999)


Article DOI: 10.1021/jm980439q
BindingDB Entry DOI: 10.7270/Q20C4TZD
More data for this
Ligand-Target Pair
Voltage-dependent L-type calcium channel subunit alpha-1C


(Homo sapiens (Human))
BDBM50079463
PNG
(4-{5-[2-(3-Bromo-phenyl)-ethyl]-3-phenyl-isoxazol-...)
Show SMILES CCOC(=O)C1C(c2c(CCc3cccc(Br)c3)onc2-c2ccccc2)C(C(=O)OCC)=C(C)N=C1C |c:38,t:35|
Show InChI InChI=1S/C30H31BrN2O5/c1-5-36-29(34)24-18(3)32-19(4)25(30(35)37-6-2)27(24)26-23(16-15-20-11-10-14-22(31)17-20)38-33-28(26)21-12-8-7-9-13-21/h7-14,17,24,27H,5-6,15-16H2,1-4H3
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6.90n/an/an/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-PN200-110 binding to calcium channels in guinea pig cardiac membranes.


J Med Chem 42: 3087-93 (1999)


Article DOI: 10.1021/jm980439q
BindingDB Entry DOI: 10.7270/Q20C4TZD
More data for this
Ligand-Target Pair
Voltage-dependent L-type calcium channel subunit alpha-1C


(RAT)
BDBM50079459
PNG
(4-[5-(2-Biphenyl-4-yl-ethyl)-3-methyl-isoxazol-4-y...)
Show SMILES CCOC(=O)C1C(c2c(C)noc2CCc2ccc(cc2)-c2ccccc2)C(C(=O)OCC)=C(C)N=C1C |c:38,t:35|
Show InChI InChI=1S/C31H34N2O5/c1-6-36-30(34)27-19(3)32-20(4)28(31(35)37-7-2)29(27)26-21(5)33-38-25(26)18-15-22-13-16-24(17-14-22)23-11-9-8-10-12-23/h8-14,16-17,27,29H,6-7,15,18H2,1-5H3
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8.70n/an/an/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-PN200-110 binding from calcium channels of rat cardiac membranes.


J Med Chem 42: 3087-93 (1999)


Article DOI: 10.1021/jm980439q
BindingDB Entry DOI: 10.7270/Q20C4TZD
More data for this
Ligand-Target Pair
Voltage-dependent L-type calcium channel subunit alpha-1C


(RAT)
BDBM50079464
PNG
(2,6-Dimethyl-4-[3-methyl-5-(2-naphthalen-2-yl-ethy...)
Show SMILES CCOC(=O)C1C(c2c(C)noc2CCc2ccc3ccccc3c2)C(C(=O)OCC)=C(C)N=C1C |c:36,t:33|
Show InChI InChI=1S/C29H32N2O5/c1-6-34-28(32)25-17(3)30-18(4)26(29(33)35-7-2)27(25)24-19(5)31-36-23(24)15-13-20-12-14-21-10-8-9-11-22(21)16-20/h8-12,14,16,25,27H,6-7,13,15H2,1-5H3
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11n/an/an/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-PN200-110 binding from calcium channels of rat cardiac membranes.


J Med Chem 42: 3087-93 (1999)


Article DOI: 10.1021/jm980439q
BindingDB Entry DOI: 10.7270/Q20C4TZD
More data for this
Ligand-Target Pair
Voltage-dependent L-type calcium channel subunit alpha-1C


(Homo sapiens (Human))
BDBM50013025
PNG
(2,6-Dimethyl-4-(5-methyl-3-phenyl-isoxazol-4-yl)-1...)
Show SMILES CCOC(=O)C1C(c2c(C)onc2-c2ccccc2)C(C(=O)OCC)=C(C)N=C1C |c:29,t:26|
Show InChI InChI=1S/C23H26N2O5/c1-6-28-22(26)17-13(3)24-14(4)18(23(27)29-7-2)20(17)19-15(5)30-25-21(19)16-11-9-8-10-12-16/h8-12,17,20H,6-7H2,1-5H3
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14n/an/an/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Inhibition of [3H]-PN-200110 binding to Calcium channel in guinea pig heart membrane


J Med Chem 33: 2255-9 (1990)


BindingDB Entry DOI: 10.7270/Q2KS6QHH
More data for this
Ligand-Target Pair
Voltage-dependent L-type calcium channel subunit alpha-1C


(Homo sapiens (Human))
BDBM50079459
PNG
(4-[5-(2-Biphenyl-4-yl-ethyl)-3-methyl-isoxazol-4-y...)
Show SMILES CCOC(=O)C1C(c2c(C)noc2CCc2ccc(cc2)-c2ccccc2)C(C(=O)OCC)=C(C)N=C1C |c:38,t:35|
Show InChI InChI=1S/C31H34N2O5/c1-6-36-30(34)27-19(3)32-20(4)28(31(35)37-7-2)29(27)26-21(5)33-38-25(26)18-15-22-13-16-24(17-14-22)23-11-9-8-10-12-23/h8-14,16-17,27,29H,6-7,15,18H2,1-5H3
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18n/an/an/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-PN200-110 binding to calcium channels in guinea pig cardiac membranes.


J Med Chem 42: 3087-93 (1999)


Article DOI: 10.1021/jm980439q
BindingDB Entry DOI: 10.7270/Q20C4TZD
More data for this
Ligand-Target Pair
Voltage-dependent L-type calcium channel subunit alpha-1C


(Homo sapiens (Human))
BDBM50079464
PNG
(2,6-Dimethyl-4-[3-methyl-5-(2-naphthalen-2-yl-ethy...)
Show SMILES CCOC(=O)C1C(c2c(C)noc2CCc2ccc3ccccc3c2)C(C(=O)OCC)=C(C)N=C1C |c:36,t:33|
Show InChI InChI=1S/C29H32N2O5/c1-6-34-28(32)25-17(3)30-18(4)26(29(33)35-7-2)27(25)24-19(5)31-36-23(24)15-13-20-12-14-21-10-8-9-11-22(21)16-20/h8-12,14,16,25,27H,6-7,13,15H2,1-5H3
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20n/an/an/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-PN200-110 binding to calcium channels in guinea pig cardiac membranes.


J Med Chem 42: 3087-93 (1999)


Article DOI: 10.1021/jm980439q
BindingDB Entry DOI: 10.7270/Q20C4TZD
More data for this
Ligand-Target Pair
Voltage-dependent L-type calcium channel subunit alpha-1C/alpha-1D/alpha-1F/alpha-1S


(Homo sapiens (Human))
BDBM50013025
PNG
(2,6-Dimethyl-4-(5-methyl-3-phenyl-isoxazol-4-yl)-1...)
Show SMILES CCOC(=O)C1C(c2c(C)onc2-c2ccccc2)C(C(=O)OCC)=C(C)N=C1C |c:29,t:26|
Show InChI InChI=1S/C23H26N2O5/c1-6-28-22(26)17-13(3)24-14(4)18(23(27)29-7-2)20(17)19-15(5)30-25-21(19)16-11-9-8-10-12-16/h8-12,17,20H,6-7H2,1-5H3
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22n/an/an/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Inhibition of [3H]-PN-200110 binding to Calcium channel in guinea pig heart membrane.


J Med Chem 33: 2255-9 (1990)


BindingDB Entry DOI: 10.7270/Q2KS6QHH
More data for this
Ligand-Target Pair
Voltage-dependent L-type calcium channel subunit alpha-1C


(Homo sapiens (Human))
BDBM50079462
PNG
(2,6-Dimethyl-4-(3-methyl-5-phenethyl-isoxazol-4-yl...)
Show SMILES CCOC(=O)C1C(c2c(C)noc2CCc2ccccc2)C(C(=O)OCC)=C(C)N=C1C |c:31,t:28|
Show InChI InChI=1S/C25H30N2O5/c1-6-30-24(28)21-15(3)26-16(4)22(25(29)31-7-2)23(21)20-17(5)27-32-19(20)14-13-18-11-9-8-10-12-18/h8-12,21,23H,6-7,13-14H2,1-5H3
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23n/an/an/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-PN200-110 binding to calcium channels in guinea pig cardiac membranes.


J Med Chem 42: 3087-93 (1999)


Article DOI: 10.1021/jm980439q
BindingDB Entry DOI: 10.7270/Q20C4TZD
More data for this
Ligand-Target Pair
Voltage-dependent L-type calcium channel subunit alpha-1C


(RAT)
BDBM50079462
PNG
(2,6-Dimethyl-4-(3-methyl-5-phenethyl-isoxazol-4-yl...)
Show SMILES CCOC(=O)C1C(c2c(C)noc2CCc2ccccc2)C(C(=O)OCC)=C(C)N=C1C |c:31,t:28|
Show InChI InChI=1S/C25H30N2O5/c1-6-30-24(28)21-15(3)26-16(4)22(25(29)31-7-2)23(21)20-17(5)27-32-19(20)14-13-18-11-9-8-10-12-18/h8-12,21,23H,6-7,13-14H2,1-5H3
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25n/an/an/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-PN200-110 binding from calcium channels of rat cardiac membranes.


J Med Chem 42: 3087-93 (1999)


Article DOI: 10.1021/jm980439q
BindingDB Entry DOI: 10.7270/Q20C4TZD
More data for this
Ligand-Target Pair
Voltage-dependent L-type calcium channel subunit alpha-1C


(Homo sapiens (Human))
BDBM50013022
PNG
(4-(3,5-Dimethyl-isoxazol-4-yl)-2,6-dimethyl-1,4-di...)
Show SMILES CCOC(=O)C1C(c2c(C)noc2C)C(C(=O)OCC)=C(C)N=C1C |c:23,t:20|
Show InChI InChI=1S/C18H24N2O5/c1-7-23-17(21)14-9(3)19-10(4)15(18(22)24-8-2)16(14)13-11(5)20-25-12(13)6/h14,16H,7-8H2,1-6H3
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27n/an/an/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Inhibition of [3H]-PN-200110 binding to Calcium channel in guinea pig heart membrane


J Med Chem 33: 2255-9 (1990)


BindingDB Entry DOI: 10.7270/Q2KS6QHH
More data for this
Ligand-Target Pair
Voltage-dependent L-type calcium channel subunit alpha-1C


(Homo sapiens (Human))
BDBM50013022
PNG
(4-(3,5-Dimethyl-isoxazol-4-yl)-2,6-dimethyl-1,4-di...)
Show SMILES CCOC(=O)C1C(c2c(C)noc2C)C(C(=O)OCC)=C(C)N=C1C |c:23,t:20|
Show InChI InChI=1S/C18H24N2O5/c1-7-23-17(21)14-9(3)19-10(4)15(18(22)24-8-2)16(14)13-11(5)20-25-12(13)6/h14,16H,7-8H2,1-6H3
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29n/an/an/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Inhibition of [3H]-PN-200110 binding to Calcium channel in guinea pig heart membrane.


J Med Chem 33: 2255-9 (1990)


BindingDB Entry DOI: 10.7270/Q2KS6QHH
More data for this
Ligand-Target Pair
Voltage-dependent L-type calcium channel subunit alpha-1C


(RAT)
BDBM50079460
PNG
(4-{5-[2-(3-Methoxy-phenyl)-ethyl]-3-phenyl-isoxazo...)
Show SMILES CCOC(=O)C1C(c2c(CCc3cccc(OC)c3)onc2-c2ccccc2)C(C(=O)OCC)=C(C)N=C1C |c:39,t:36|
Show InChI InChI=1S/C31H34N2O6/c1-6-37-30(34)25-19(3)32-20(4)26(31(35)38-7-2)28(25)27-24(17-16-21-12-11-15-23(18-21)36-5)39-33-29(27)22-13-9-8-10-14-22/h8-15,18,25,28H,6-7,16-17H2,1-5H3
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30n/an/an/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-PN200-110 binding from calcium channels of rat cardiac membranes.


J Med Chem 42: 3087-93 (1999)


Article DOI: 10.1021/jm980439q
BindingDB Entry DOI: 10.7270/Q20C4TZD
More data for this
Ligand-Target Pair
Voltage-dependent L-type calcium channel subunit alpha-1C/alpha-1D/alpha-1F/alpha-1S


(Homo sapiens (Human))
BDBM50013022
PNG
(4-(3,5-Dimethyl-isoxazol-4-yl)-2,6-dimethyl-1,4-di...)
Show SMILES CCOC(=O)C1C(c2c(C)noc2C)C(C(=O)OCC)=C(C)N=C1C |c:23,t:20|
Show InChI InChI=1S/C18H24N2O5/c1-7-23-17(21)14-9(3)19-10(4)15(18(22)24-8-2)16(14)13-11(5)20-25-12(13)6/h14,16H,7-8H2,1-6H3
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30n/an/an/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Inhibition of [3H]PN-200110 binding to Calcium channel in guinea pig ileum membrane.


J Med Chem 33: 2255-9 (1990)


BindingDB Entry DOI: 10.7270/Q2KS6QHH
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50105838
PNG
(FENOBAM)
Show SMILES CN1CC(=O)N=C1NC(=O)Nc1cccc(Cl)c1 |c:5|
Show InChI InChI=1S/C11H11ClN4O2/c1-16-6-9(17)14-10(16)15-11(18)13-8-4-2-3-7(12)5-8/h2-5H,6H2,1H3,(H2,13,14,15,17,18)
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32n/an/an/an/an/an/an/an/a



University of Montana

Curated by ChEMBL


Assay Description
Displacement of MPEP from mGluR5 (unknown origin) after 3 hrs by liquid scintillation counting method


Bioorg Med Chem 26: 4797-4803 (2018)


Article DOI: 10.1016/j.bmc.2018.08.012
BindingDB Entry DOI: 10.7270/Q2Q242TX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Voltage-dependent L-type calcium channel subunit alpha-1C/alpha-1D/alpha-1F/alpha-1S


(Homo sapiens (Human))
BDBM50013022
PNG
(4-(3,5-Dimethyl-isoxazol-4-yl)-2,6-dimethyl-1,4-di...)
Show SMILES CCOC(=O)C1C(c2c(C)noc2C)C(C(=O)OCC)=C(C)N=C1C |c:23,t:20|
Show InChI InChI=1S/C18H24N2O5/c1-7-23-17(21)14-9(3)19-10(4)15(18(22)24-8-2)16(14)13-11(5)20-25-12(13)6/h14,16H,7-8H2,1-6H3
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33n/an/an/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Inhibition of [3H]PN-200110 binding to Calcium channel in guinea pig ileum membrane


J Med Chem 33: 2255-9 (1990)


BindingDB Entry DOI: 10.7270/Q2KS6QHH
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50105838
PNG
(FENOBAM)
Show SMILES CN1CC(=O)N=C1NC(=O)Nc1cccc(Cl)c1 |c:5|
Show InChI InChI=1S/C11H11ClN4O2/c1-16-6-9(17)14-10(16)15-11(18)13-8-4-2-3-7(12)5-8/h2-5H,6H2,1H3,(H2,13,14,15,17,18)
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33n/an/an/an/an/an/an/an/a



University of Montana

Curated by ChEMBL


Assay Description
Displacement of MPEP from mGluR5 (unknown origin) after 3 hrs by liquid scintillation counting method


Bioorg Med Chem 26: 4797-4803 (2018)


Article DOI: 10.1016/j.bmc.2018.08.012
BindingDB Entry DOI: 10.7270/Q2Q242TX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Voltage-dependent L-type calcium channel subunit alpha-1C


(Homo sapiens (Human))
BDBM50079460
PNG
(4-{5-[2-(3-Methoxy-phenyl)-ethyl]-3-phenyl-isoxazo...)
Show SMILES CCOC(=O)C1C(c2c(CCc3cccc(OC)c3)onc2-c2ccccc2)C(C(=O)OCC)=C(C)N=C1C |c:39,t:36|
Show InChI InChI=1S/C31H34N2O6/c1-6-37-30(34)25-19(3)32-20(4)26(31(35)38-7-2)28(25)27-24(17-16-21-12-11-15-23(18-21)36-5)39-33-29(27)22-13-9-8-10-14-22/h8-15,18,25,28H,6-7,16-17H2,1-5H3
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40n/an/an/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-PN200-110 binding to calcium channels in guinea pig cardiac membranes.


J Med Chem 42: 3087-93 (1999)


Article DOI: 10.1021/jm980439q
BindingDB Entry DOI: 10.7270/Q20C4TZD
More data for this
Ligand-Target Pair
Voltage-dependent L-type calcium channel subunit alpha-1C


(RAT)
BDBM50079465
PNG
(4-[5-(2-Biphenyl-2-yl-ethyl)-3-methyl-isoxazol-4-y...)
Show SMILES CCOC(=O)C1C(c2c(C)noc2CCc2ccccc2-c2ccccc2)C(C(=O)OCC)=C(C)N=C1C |c:38,t:35|
Show InChI InChI=1S/C31H34N2O5/c1-6-36-30(34)27-19(3)32-20(4)28(31(35)37-7-2)29(27)26-21(5)33-38-25(26)18-17-23-15-11-12-16-24(23)22-13-9-8-10-14-22/h8-16,27,29H,6-7,17-18H2,1-5H3
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46n/an/an/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-PN200-110 binding from calcium channels of rat cardiac membranes.


J Med Chem 42: 3087-93 (1999)


Article DOI: 10.1021/jm980439q
BindingDB Entry DOI: 10.7270/Q20C4TZD
More data for this
Ligand-Target Pair
Voltage-dependent L-type calcium channel subunit alpha-1C


(Homo sapiens (Human))
BDBM50013021
PNG
(4-(5-Ethyl-3-methyl-isoxazol-4-yl)-2,6-dimethyl-1,...)
Show SMILES CCOC(=O)C1C(c2c(C)noc2CC)C(C(=O)OCC)=C(C)N=C1C |c:24,t:21|
Show InChI InChI=1S/C19H26N2O5/c1-7-13-14(12(6)21-26-13)17-15(18(22)24-8-2)10(4)20-11(5)16(17)19(23)25-9-3/h15,17H,7-9H2,1-6H3
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52n/an/an/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Inhibition of [3H]-PN-200110 binding to Calcium channel in guinea pig heart membrane


J Med Chem 33: 2255-9 (1990)


BindingDB Entry DOI: 10.7270/Q2KS6QHH
More data for this
Ligand-Target Pair
Voltage-dependent L-type calcium channel subunit alpha-1C


(RAT)
BDBM50079461
PNG
(2,6-Dimethyl-4-(5-phenethyl-3-phenyl-isoxazol-4-yl...)
Show SMILES CCOC(=O)C1C(c2c(CCc3ccccc3)onc2-c2ccccc2)C(C(=O)OCC)=C(C)N=C1C |c:37,t:34|
Show InChI InChI=1S/C30H32N2O5/c1-5-35-29(33)24-19(3)31-20(4)25(30(34)36-6-2)27(24)26-23(18-17-21-13-9-7-10-14-21)37-32-28(26)22-15-11-8-12-16-22/h7-16,24,27H,5-6,17-18H2,1-4H3
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55n/an/an/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-PN200-110 binding from calcium channels of rat cardiac membranes.


J Med Chem 42: 3087-93 (1999)


Article DOI: 10.1021/jm980439q
BindingDB Entry DOI: 10.7270/Q20C4TZD
More data for this
Ligand-Target Pair
Voltage-dependent L-type calcium channel subunit alpha-1C/alpha-1D/alpha-1F/alpha-1S


(Homo sapiens (Human))
BDBM50013021
PNG
(4-(5-Ethyl-3-methyl-isoxazol-4-yl)-2,6-dimethyl-1,...)
Show SMILES CCOC(=O)C1C(c2c(C)noc2CC)C(C(=O)OCC)=C(C)N=C1C |c:24,t:21|
Show InChI InChI=1S/C19H26N2O5/c1-7-13-14(12(6)21-26-13)17-15(18(22)24-8-2)10(4)20-11(5)16(17)19(23)25-9-3/h15,17H,7-9H2,1-6H3
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63n/an/an/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Inhibition of [3H]PN-200110 binding to Calcium channel in guinea pig ileum membrane


J Med Chem 33: 2255-9 (1990)


BindingDB Entry DOI: 10.7270/Q2KS6QHH
More data for this
Ligand-Target Pair
Voltage-dependent L-type calcium channel subunit alpha-1C


(Homo sapiens (Human))
BDBM50079461
PNG
(2,6-Dimethyl-4-(5-phenethyl-3-phenyl-isoxazol-4-yl...)
Show SMILES CCOC(=O)C1C(c2c(CCc3ccccc3)onc2-c2ccccc2)C(C(=O)OCC)=C(C)N=C1C |c:37,t:34|
Show InChI InChI=1S/C30H32N2O5/c1-5-35-29(33)24-19(3)31-20(4)25(30(34)36-6-2)27(24)26-23(18-17-21-13-9-7-10-14-21)37-32-28(26)22-15-11-8-12-16-22/h7-16,24,27H,5-6,17-18H2,1-4H3
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73n/an/an/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-PN200-110 binding to calcium channels in guinea pig cardiac membranes.


J Med Chem 42: 3087-93 (1999)


Article DOI: 10.1021/jm980439q
BindingDB Entry DOI: 10.7270/Q20C4TZD
More data for this
Ligand-Target Pair
Voltage-dependent L-type calcium channel subunit alpha-1C/alpha-1D/alpha-1F/alpha-1S


(Homo sapiens (Human))
BDBM50013026
PNG
(2,6-Dimethyl-4-(5-pentyl-3-phenyl-isoxazol-4-yl)-1...)
Show SMILES CCCCCc1onc(c1C1C(C(=O)OCC)C(C)=NC(C)=C1C(=O)OCC)-c1ccccc1 |c:19,22|
Show InChI InChI=1S/C27H34N2O5/c1-6-9-11-16-20-23(25(29-34-20)19-14-12-10-13-15-19)24-21(26(30)32-7-2)17(4)28-18(5)22(24)27(31)33-8-3/h10,12-15,21,24H,6-9,11,16H2,1-5H3
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78n/an/an/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Inhibition of [3H]PN-200110 binding to Calcium channel in guinea pig ileum membrane


J Med Chem 33: 2255-9 (1990)


BindingDB Entry DOI: 10.7270/Q2KS6QHH
More data for this
Ligand-Target Pair
Voltage-dependent L-type calcium channel subunit alpha-1C


(Homo sapiens (Human))
BDBM50013026
PNG
(2,6-Dimethyl-4-(5-pentyl-3-phenyl-isoxazol-4-yl)-1...)
Show SMILES CCCCCc1onc(c1C1C(C(=O)OCC)C(C)=NC(C)=C1C(=O)OCC)-c1ccccc1 |c:19,22|
Show InChI InChI=1S/C27H34N2O5/c1-6-9-11-16-20-23(25(29-34-20)19-14-12-10-13-15-19)24-21(26(30)32-7-2)17(4)28-18(5)22(24)27(31)33-8-3/h10,12-15,21,24H,6-9,11,16H2,1-5H3
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79n/an/an/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Inhibition of [3H]-PN-200110 binding to Calcium channel in guinea pig heart membrane


J Med Chem 33: 2255-9 (1990)


BindingDB Entry DOI: 10.7270/Q2KS6QHH
More data for this
Ligand-Target Pair
Voltage-dependent L-type calcium channel subunit alpha-1C


(Homo sapiens (Human))
BDBM50079465
PNG
(4-[5-(2-Biphenyl-2-yl-ethyl)-3-methyl-isoxazol-4-y...)
Show SMILES CCOC(=O)C1C(c2c(C)noc2CCc2ccccc2-c2ccccc2)C(C(=O)OCC)=C(C)N=C1C |c:38,t:35|
Show InChI InChI=1S/C31H34N2O5/c1-6-36-30(34)27-19(3)32-20(4)28(31(35)37-7-2)29(27)26-21(5)33-38-25(26)18-17-23-15-11-12-16-24(23)22-13-9-8-10-14-22/h8-16,27,29H,6-7,17-18H2,1-5H3
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91n/an/an/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-PN200-110 binding to calcium channels in guinea pig cardiac membranes.


J Med Chem 42: 3087-93 (1999)


Article DOI: 10.1021/jm980439q
BindingDB Entry DOI: 10.7270/Q20C4TZD
More data for this
Ligand-Target Pair
Voltage-dependent L-type calcium channel subunit alpha-1C


(Homo sapiens (Human))
BDBM50013024
PNG
(4-(3,5-Dimethyl-isoxazol-4-yl)-2,6-dimethyl-1,4-di...)
Show SMILES COC(=O)C1C(c2c(C)noc2C)C(C(=O)OC)=C(C)N=C1C |c:21,t:18|
Show InChI InChI=1S/C16H20N2O5/c1-7-12(15(19)21-5)14(11-9(3)18-23-10(11)4)13(8(2)17-7)16(20)22-6/h12,14H,1-6H3
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122n/an/an/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Inhibition of [3H]-PN-200110 binding to Calcium channel in guinea pig heart membrane


J Med Chem 33: 2255-9 (1990)


BindingDB Entry DOI: 10.7270/Q2KS6QHH
More data for this
Ligand-Target Pair
Voltage-dependent L-type calcium channel subunit alpha-1C/alpha-1D/alpha-1F/alpha-1S


(Homo sapiens (Human))
BDBM50013024
PNG
(4-(3,5-Dimethyl-isoxazol-4-yl)-2,6-dimethyl-1,4-di...)
Show SMILES COC(=O)C1C(c2c(C)noc2C)C(C(=O)OC)=C(C)N=C1C |c:21,t:18|
Show InChI InChI=1S/C16H20N2O5/c1-7-12(15(19)21-5)14(11-9(3)18-23-10(11)4)13(8(2)17-7)16(20)22-6/h12,14H,1-6H3
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173n/an/an/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Inhibition of [3H]PN-200110 binding to Calcium channel in guinea pig ileum membrane


J Med Chem 33: 2255-9 (1990)


BindingDB Entry DOI: 10.7270/Q2KS6QHH
More data for this
Ligand-Target Pair
Voltage-dependent L-type calcium channel subunit alpha-1C/alpha-1D/alpha-1F/alpha-1S


(Homo sapiens (Human))
BDBM50013023
PNG
(4-(5-Isopropyl-3-phenyl-isoxazol-4-yl)-2,6-dimethy...)
Show SMILES CCOC(=O)C1C(c2c(onc2-c2ccccc2)C(C)C)C(C(=O)OCC)=C(C)N=C1C |c:31,t:28|
Show InChI InChI=1S/C25H30N2O5/c1-7-30-24(28)18-15(5)26-16(6)19(25(29)31-8-2)20(18)21-22(17-12-10-9-11-13-17)27-32-23(21)14(3)4/h9-14,18,20H,7-8H2,1-6H3
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254n/an/an/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Inhibition of [3H]PN-200110 binding to Calcium channel in guinea pig ileum membrane


J Med Chem 33: 2255-9 (1990)


BindingDB Entry DOI: 10.7270/Q2KS6QHH
More data for this
Ligand-Target Pair
Voltage-dependent L-type calcium channel subunit alpha-1C


(Homo sapiens (Human))
BDBM50013023
PNG
(4-(5-Isopropyl-3-phenyl-isoxazol-4-yl)-2,6-dimethy...)
Show SMILES CCOC(=O)C1C(c2c(onc2-c2ccccc2)C(C)C)C(C(=O)OCC)=C(C)N=C1C |c:31,t:28|
Show InChI InChI=1S/C25H30N2O5/c1-7-30-24(28)18-15(5)26-16(6)19(25(29)31-8-2)20(18)21-22(17-12-10-9-11-13-17)27-32-23(21)14(3)4/h9-14,18,20H,7-8H2,1-6H3
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417n/an/an/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Inhibition of [3H]-PN-200110 binding to Calcium channel in guinea pig heart membrane


J Med Chem 33: 2255-9 (1990)


BindingDB Entry DOI: 10.7270/Q2KS6QHH
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50450061
PNG
(CHEMBL4166199)
Show SMILES Cc1ccc(cc1)-n1nc(C)c2conc2c1=O
Show InChI InChI=1S/C13H11N3O2/c1-8-3-5-10(6-4-8)16-13(17)12-11(7-18-15-12)9(2)14-16/h3-7H,1-2H3
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1.88E+3n/an/an/an/an/an/an/an/a



University of Montana

Curated by ChEMBL


Assay Description
Displacement of MPEP from mGluR5 (unknown origin) after 3 hrs by liquid scintillation counting method


Bioorg Med Chem 26: 4797-4803 (2018)


Article DOI: 10.1016/j.bmc.2018.08.012
BindingDB Entry DOI: 10.7270/Q2Q242TX
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50450078
PNG
(CHEMBL4167825)
Show SMILES Cc1nn(-c2cc(Cl)cc(Cl)c2)c(=O)c2nocc12
Show InChI InChI=1S/C12H7Cl2N3O2/c1-6-10-5-19-16-11(10)12(18)17(15-6)9-3-7(13)2-8(14)4-9/h2-5H,1H3
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3.08E+3n/an/an/an/an/an/an/an/a



University of Montana

Curated by ChEMBL


Assay Description
Displacement of MPEP from mGluR5 (unknown origin) after 3 hrs by liquid scintillation counting method


Bioorg Med Chem 26: 4797-4803 (2018)


Article DOI: 10.1016/j.bmc.2018.08.012
BindingDB Entry DOI: 10.7270/Q2Q242TX
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50450074
PNG
(CHEMBL4171187)
Show SMILES COc1ccc(cc1)-n1nc(C)c2conc2c1=O
Show InChI InChI=1S/C13H11N3O3/c1-8-11-7-19-15-12(11)13(17)16(14-8)9-3-5-10(18-2)6-4-9/h3-7H,1-2H3
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Montana

Curated by ChEMBL


Assay Description
Displacement of MPEP from mGluR5 (unknown origin) after 3 hrs by liquid scintillation counting method


Bioorg Med Chem 26: 4797-4803 (2018)


Article DOI: 10.1016/j.bmc.2018.08.012
BindingDB Entry DOI: 10.7270/Q2Q242TX
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50450059
PNG
(CHEMBL4160584)
Show SMILES Cc1nn(-c2ccc(F)cc2)c(=O)c2nocc12
Show InChI InChI=1S/C12H8FN3O2/c1-7-10-6-18-15-11(10)12(17)16(14-7)9-4-2-8(13)3-5-9/h2-6H,1H3
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Montana

Curated by ChEMBL


Assay Description
Displacement of MPEP from mGluR5 (unknown origin) after 3 hrs by liquid scintillation counting method


Bioorg Med Chem 26: 4797-4803 (2018)


Article DOI: 10.1016/j.bmc.2018.08.012
BindingDB Entry DOI: 10.7270/Q2Q242TX
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50450076
PNG
(CHEMBL4163974)
Show SMILES Cc1nn(-c2ccc(F)cc2F)c(=O)c2nocc12
Show InChI InChI=1S/C12H7F2N3O2/c1-6-8-5-19-16-11(8)12(18)17(15-6)10-3-2-7(13)4-9(10)14/h2-5H,1H3
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Montana

Curated by ChEMBL


Assay Description
Displacement of MPEP from mGluR5 (unknown origin) after 3 hrs by liquid scintillation counting method


Bioorg Med Chem 26: 4797-4803 (2018)


Article DOI: 10.1016/j.bmc.2018.08.012
BindingDB Entry DOI: 10.7270/Q2Q242TX
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50450077
PNG
(CHEMBL4164391)
Show SMILES Cc1nn(-c2ccc(cc2)[N+]([O-])=O)c(=O)c2nocc12
Show InChI InChI=1S/C12H8N4O4/c1-7-10-6-20-14-11(10)12(17)15(13-7)8-2-4-9(5-3-8)16(18)19/h2-6H,1H3
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Montana

Curated by ChEMBL


Assay Description
Displacement of MPEP from mGluR5 (unknown origin) after 3 hrs by liquid scintillation counting method


Bioorg Med Chem 26: 4797-4803 (2018)


Article DOI: 10.1016/j.bmc.2018.08.012
BindingDB Entry DOI: 10.7270/Q2Q242TX
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50450075
PNG
(CHEMBL4174628)
Show SMILES Cc1nn(-c2ccccc2)c(=O)c2nocc12
Show InChI InChI=1S/C12H9N3O2/c1-8-10-7-17-14-11(10)12(16)15(13-8)9-5-3-2-4-6-9/h2-7H,1H3
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Montana

Curated by ChEMBL


Assay Description
Displacement of MPEP from mGluR5 (unknown origin) after 3 hrs by liquid scintillation counting method


Bioorg Med Chem 26: 4797-4803 (2018)


Article DOI: 10.1016/j.bmc.2018.08.012
BindingDB Entry DOI: 10.7270/Q2Q242TX
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50450060
PNG
(CHEMBL4172276)
Show SMILES Cc1nn(-c2cccc(c2)[N+]([O-])=O)c(=O)c2nocc12
Show InChI InChI=1S/C12H8N4O4/c1-7-10-6-20-14-11(10)12(17)15(13-7)8-3-2-4-9(5-8)16(18)19/h2-6H,1H3
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Montana

Curated by ChEMBL


Assay Description
Displacement of MPEP from mGluR5 (unknown origin) after 3 hrs by liquid scintillation counting method


Bioorg Med Chem 26: 4797-4803 (2018)


Article DOI: 10.1016/j.bmc.2018.08.012
BindingDB Entry DOI: 10.7270/Q2Q242TX
More data for this
Ligand-Target Pair
Cystine/glutamate transporter


(Homo sapiens (Human))
BDBM50378670
PNG
(CHEMBL600474)
Show SMILES N[C@@H](Cc1c(CCc2ccc3ccccc3c2)onc1C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C19H18N2O5/c20-15(18(22)23)10-14-16(26-21-17(14)19(24)25)8-6-11-5-7-12-3-1-2-4-13(12)9-11/h1-5,7,9,15H,6,8,10,20H2,(H,22,23)(H,24,25)/t15-/m0/s1
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5.20E+4n/an/an/an/an/an/an/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Competitive inhibition of [3H]L-glutamate uptake at amino acid transport system xc- in human SNB19 cells by liquid scintillation counting


Bioorg Med Chem 18: 202-13 (2010)


Article DOI: 10.1016/j.bmc.2009.11.001
BindingDB Entry DOI: 10.7270/Q23J3DX8
More data for this
Ligand-Target Pair
Cystine/glutamate transporter


(Homo sapiens (Human))
BDBM50109609
PNG
((2R)-2-amino-3-mercaptopropanoic acid | (2R)-2-ami...)
Show SMILES N[C@@H](CS)C(O)=O |r|
Show InChI InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1
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5.90E+4n/an/an/an/an/an/an/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Competitive inhibition of [3H]L-glutamate uptake at amino acid transport system xc- in human SNB19 cells by liquid scintillation counting


Bioorg Med Chem 18: 202-13 (2010)


Article DOI: 10.1016/j.bmc.2009.11.001
BindingDB Entry DOI: 10.7270/Q23J3DX8
More data for this
Ligand-Target Pair
Cystine/glutamate transporter


(Homo sapiens (Human))
BDBM50378666
PNG
(CHEMBL601837)
Show SMILES CC(N=Nc1ccc(cc1)[N+]([O-])=O)c1c(C)onc1C(O)=O |w:2.1|
Show InChI InChI=1S/C13H12N4O5/c1-7(11-8(2)22-16-12(11)13(18)19)14-15-9-3-5-10(6-4-9)17(20)21/h3-7H,1-2H3,(H,18,19)
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6.00E+4n/an/an/an/an/an/an/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Competitive inhibition of [3H]L-glutamate uptake at amino acid transport system xc- in human SNB19 cells by liquid scintillation counting


Bioorg Med Chem 18: 202-13 (2010)


Article DOI: 10.1016/j.bmc.2009.11.001
BindingDB Entry DOI: 10.7270/Q23J3DX8
More data for this
Ligand-Target Pair
Cystine/glutamate transporter


(Homo sapiens (Human))
BDBM50378667
PNG
(CHEMBL604574)
Show SMILES CC(N=Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1c(C)onc1C(O)=O |w:2.1|
Show InChI InChI=1S/C15H11F6N3O3/c1-6(11-7(2)27-24-12(11)13(25)26)22-23-10-4-8(14(16,17)18)3-9(5-10)15(19,20)21/h3-6H,1-2H3,(H,25,26)
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6.40E+4n/an/an/an/an/an/an/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Competitive inhibition of [3H]L-glutamate uptake at amino acid transport system xc- in human SNB19 cells by liquid scintillation counting


Bioorg Med Chem 18: 202-13 (2010)


Article DOI: 10.1016/j.bmc.2009.11.001
BindingDB Entry DOI: 10.7270/Q23J3DX8
More data for this
Ligand-Target Pair
Cystine/glutamate transporter


(Homo sapiens (Human))
BDBM50378668
PNG
(CHEMBL606915)
Show SMILES CC(N=Nc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)c1c(CCc2ccc3ccccc3c2)onc1C(O)=O |w:2.1|
Show InChI InChI=1S/C24H19N5O7/c1-14(25-26-19-10-9-18(28(32)33)13-20(19)29(34)35)22-21(36-27-23(22)24(30)31)11-7-15-6-8-16-4-2-3-5-17(16)12-15/h2-6,8-10,12-14H,7,11H2,1H3,(H,30,31)
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1.13E+5n/an/an/an/an/an/an/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Competitive inhibition of [3H]L-glutamate uptake at amino acid transport system xc- in human SNB19 cells by liquid scintillation counting


Bioorg Med Chem 18: 202-13 (2010)


Article DOI: 10.1016/j.bmc.2009.11.001
BindingDB Entry DOI: 10.7270/Q23J3DX8
More data for this
Ligand-Target Pair
Cystine/glutamate transporter


(Homo sapiens (Human))
BDBM50378669
PNG
(CHEMBL591770)
Show SMILES N[C@@H](Cc1c(CCc2cccc3ccccc23)onc1C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C19H18N2O5/c20-15(18(22)23)10-14-16(26-21-17(14)19(24)25)9-8-12-6-3-5-11-4-1-2-7-13(11)12/h1-7,15H,8-10,20H2,(H,22,23)(H,24,25)/t15-/m0/s1
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1.17E+5n/an/an/an/an/an/an/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Competitive inhibition of [3H]L-glutamate uptake at amino acid transport system xc- in human SNB19 cells by liquid scintillation counting


Bioorg Med Chem 18: 202-13 (2010)


Article DOI: 10.1016/j.bmc.2009.11.001
BindingDB Entry DOI: 10.7270/Q23J3DX8
More data for this
Ligand-Target Pair
Cystine/glutamate transporter


(Homo sapiens (Human))
BDBM50378665
PNG
(CHEMBL590556)
Show SMILES CC(N=Nc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)c1c(C)onc1C(O)=O |w:2.1|
Show InChI InChI=1S/C13H11N5O7/c1-6(11-7(2)25-16-12(11)13(19)20)14-15-9-4-3-8(17(21)22)5-10(9)18(23)24/h3-6H,1-2H3,(H,19,20)
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1.47E+5n/an/an/an/an/an/an/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Competitive inhibition of [3H]L-glutamate uptake at amino acid transport system xc- in human SNB19 cells by liquid scintillation counting


Bioorg Med Chem 18: 202-13 (2010)


Article DOI: 10.1016/j.bmc.2009.11.001
BindingDB Entry DOI: 10.7270/Q23J3DX8
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50242247
PNG
(CHEMBL4074268)
Show SMILES CCOC(=O)C1=C(C)NC(C)=C(C1c1c(C)onc1-c1cccc(Br)c1)C(=O)OCC |c:5,10|
Show InChI InChI=1S/C23H25BrN2O5/c1-6-29-22(27)17-12(3)25-13(4)18(23(28)30-7-2)20(17)19-14(5)31-26-21(19)15-9-8-10-16(24)11-15/h8-11,20,25H,6-7H2,1-5H3
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n/an/a 510n/an/an/an/an/an/a



University of Montana

Curated by ChEMBL


Assay Description
Inhibition of MDR-1 in human Caco-2 cells after 30 mins by calcein-AM dye based fluorescence assay


Bioorg Med Chem 25: 3223-3234 (2017)


Article DOI: 10.1016/j.bmc.2017.04.008
BindingDB Entry DOI: 10.7270/Q2348NS4
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50242253
PNG
(CHEMBL4092304)
Show SMILES CCOC(=O)C1=C(C)NC(C)=C(C1c1c(C)onc1-c1cccc(Br)c1)C(=O)OCc1cn(CCOCCOCCOCCOCCOCCn2cc(COC(=O)C3=C(C)NC(C)=C(C3c3c(C)onc3-c3cccc(Br)c3)C(=O)OCC)nn2)nn1 |c:5,10,60,65|
Show InChI InChI=1S/C60H70Br2N10O15/c1-9-82-57(73)47-35(3)63-37(5)49(53(47)51-39(7)86-67-55(51)41-13-11-15-43(61)29-41)59(75)84-33-45-31-71(69-65-45)17-19-77-21-23-79-25-27-81-28-26-80-24-22-78-20-18-72-32-46(66-70-72)34-85-60(76)50-38(6)64-36(4)48(58(74)83-10-2)54(50)52-40(8)87-68-56(52)42-14-12-16-44(62)30-42/h11-16,29-32,53-54,63-64H,9-10,17-28,33-34H2,1-8H3
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n/an/a 1.30E+3n/an/an/an/an/an/a



University of Montana

Curated by ChEMBL


Assay Description
Inhibition of MDR-1 in human Caco-2 cells after 30 mins by calcein-AM dye based fluorescence assay


Bioorg Med Chem 25: 3223-3234 (2017)


Article DOI: 10.1016/j.bmc.2017.04.008
BindingDB Entry DOI: 10.7270/Q2348NS4
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50242254
PNG
(CHEMBL4104354)
Show SMILES CCOC(=O)C1=C(C)NC(C)=C(C1c1c(C)onc1-c1ccc(Br)cc1)C(=O)OCc1cn(CCOCCOCCOCCOCCOCCn2cc(COC(=O)C3=C(C)NC(C)=C(C3c3c(C)onc3-c3ccc(Br)cc3)C(=O)OCC)nn2)nn1 |c:5,10,60,65|
Show InChI InChI=1S/C60H70Br2N10O15/c1-9-82-57(73)47-35(3)63-37(5)49(53(47)51-39(7)86-67-55(51)41-11-15-43(61)16-12-41)59(75)84-33-45-31-71(69-65-45)19-21-77-23-25-79-27-29-81-30-28-80-26-24-78-22-20-72-32-46(66-70-72)34-85-60(76)50-38(6)64-36(4)48(58(74)83-10-2)54(50)52-40(8)87-68-56(52)42-13-17-44(62)18-14-42/h11-18,31-32,53-54,63-64H,9-10,19-30,33-34H2,1-8H3
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n/an/a 1.39E+3n/an/an/an/an/an/a



University of Montana

Curated by ChEMBL


Assay Description
Inhibition of MDR-1 in human Caco-2 cells after 30 mins by calcein-AM dye based fluorescence assay


Bioorg Med Chem 25: 3223-3234 (2017)


Article DOI: 10.1016/j.bmc.2017.04.008
BindingDB Entry DOI: 10.7270/Q2348NS4
More data for this
Ligand-Target Pair
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