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Compile Data Set for Download or QSAR

Found 294 hits with Last Name = 'evans' and Initial = 'r'   
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
Monocarboxylate transporter 1


(Homo sapiens (Human))
BDBM22000
PNG
(7-[(3-hydroxypropyl)sulfanyl]-2-methyl-4-(2-methyl...)
Show SMILES CC(C)Cc1nn(C)c(=O)c2c(SCCCO)n(Cc3cccc4ccccc34)cc12
Show InChI InChI=1S/C25H29N3O2S/c1-17(2)14-22-21-16-28(15-19-10-6-9-18-8-4-5-11-20(18)19)25(31-13-7-12-29)23(21)24(30)27(3)26-22/h4-6,8-11,16-17,29H,7,12-15H2,1-3H3
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0.0955n/an/an/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]5-[(3-hydroxypropyl)thio]-3-methyl-1-[2-(methyl-t)propyl-2,3-t2]-6-(1-naphthalenylmethyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-...


Nat Chem Biol 1: 371-6 (2005)


Article DOI: 10.1038/nchembio744
BindingDB Entry DOI: 10.7270/Q2MC9063
More data for this
Ligand-Target Pair
Monocarboxylate Transporter 1


(Homo sapiens (Human))
BDBM22000
PNG
(7-[(3-hydroxypropyl)sulfanyl]-2-methyl-4-(2-methyl...)
Show SMILES CC(C)Cc1nn(C)c(=O)c2c(SCCCO)n(Cc3cccc4ccccc34)cc12
Show InChI InChI=1S/C25H29N3O2S/c1-17(2)14-22-21-16-28(15-19-10-6-9-18-8-4-5-11-20(18)19)25(31-13-7-12-29)23(21)24(30)27(3)26-22/h4-6,8-11,16-17,29H,7,12-15H2,1-3H3
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0.100 -56.5n/an/an/an/an/a7.822



AstraZeneca



Assay Description
Jurkat cell membranes were incubated with [3H]-labeled ligand in the absence or presence of increasing concentrations of test compound. The reagents ...


Bioorg Med Chem Lett 16: 2260-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.024
BindingDB Entry DOI: 10.7270/Q2C24TQK
More data for this
Ligand-Target Pair
Monocarboxylate transporter 1


(Homo sapiens (Human))
BDBM22001
PNG
(5-[(3-hydroxypropyl)sulfanyl]-3-methyl-1-(2-methyl...)
Show SMILES CC(C)Cn1c2sc(Cc3cccc4ccccc34)c(SCCCO)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C25H28N2O3S2/c1-16(2)15-27-24-21(23(29)26(3)25(27)30)22(31-13-7-12-28)20(32-24)14-18-10-6-9-17-8-4-5-11-19(17)18/h4-6,8-11,16,28H,7,12-15H2,1-3H3
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0.275n/an/an/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]5-[(3-hydroxypropyl)thio]-3-methyl-1-[2-(methyl-t)propyl-2,3-t2]-6-(1-naphthalenylmethyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-...


Nat Chem Biol 1: 371-6 (2005)


Article DOI: 10.1038/nchembio744
BindingDB Entry DOI: 10.7270/Q2MC9063
More data for this
Ligand-Target Pair
Monocarboxylate Transporter 1


(Homo sapiens (Human))
BDBM22001
PNG
(5-[(3-hydroxypropyl)sulfanyl]-3-methyl-1-(2-methyl...)
Show SMILES CC(C)Cn1c2sc(Cc3cccc4ccccc34)c(SCCCO)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C25H28N2O3S2/c1-16(2)15-27-24-21(23(29)26(3)25(27)30)22(31-13-7-12-28)20(32-24)14-18-10-6-9-17-8-4-5-11-19(17)18/h4-6,8-11,16,28H,7,12-15H2,1-3H3
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0.280 -54.0n/an/an/an/an/a7.822



AstraZeneca



Assay Description
Jurkat cell membranes were incubated with [3H]-labeled ligand in the absence or presence of increasing concentrations of test compound. The reagents ...


Bioorg Med Chem Lett 16: 2260-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.024
BindingDB Entry DOI: 10.7270/Q2C24TQK
More data for this
Ligand-Target Pair
Monocarboxylate Transporter 1


(Homo sapiens (Human))
BDBM22009
PNG
(5-{[(1R,3R)-3-hydroxycyclopentyl]sulfanyl}-3-methy...)
Show SMILES CC(C)Cn1c2sc(Cc3ccccc3C(F)(F)F)c(S[C@@H]3CC[C@@H](O)C3)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C24H27F3N2O3S2/c1-13(2)12-29-22-19(21(31)28(3)23(29)32)20(33-16-9-8-15(30)11-16)18(34-22)10-14-6-4-5-7-17(14)24(25,26)27/h4-7,13,15-16,30H,8-12H2,1-3H3/t15-,16-/m1/s1
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0.290 -53.9n/an/an/an/an/a7.822



AstraZeneca



Assay Description
Jurkat cell membranes were incubated with [3H]-labeled ligand in the absence or presence of increasing concentrations of test compound. The reagents ...


Bioorg Med Chem Lett 16: 2260-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.024
BindingDB Entry DOI: 10.7270/Q2C24TQK
More data for this
Ligand-Target Pair
Monocarboxylate transporter 1


(Homo sapiens (Human))
BDBM22001
PNG
(5-[(3-hydroxypropyl)sulfanyl]-3-methyl-1-(2-methyl...)
Show SMILES CC(C)Cn1c2sc(Cc3cccc4ccccc34)c(SCCCO)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C25H28N2O3S2/c1-16(2)15-27-24-21(23(29)26(3)25(27)30)22(31-13-7-12-28)20(32-24)14-18-10-6-9-17-8-4-5-11-19(17)18/h4-6,8-11,16,28H,7,12-15H2,1-3H3
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0.302n/an/an/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]5-[(3-hydroxypropyl)thio]-3-methyl-1-[2-(methyl-t)propyl-2,3-t2]-6-(1-naphthalenylmethyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-...


Nat Chem Biol 1: 371-6 (2005)


Article DOI: 10.1038/nchembio744
BindingDB Entry DOI: 10.7270/Q2MC9063
More data for this
Ligand-Target Pair
Monocarboxylate transporter 1


(Homo sapiens (Human))
BDBM21986
PNG
(5-[(3-hydroxypropyl)sulfanyl]-3-methyl-1-(2-methyl...)
Show SMILES CC(C)Cn1c2cn(Cc3cccc4ccccc34)c(SCCCO)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C25H29N3O3S/c1-17(2)14-28-21-16-27(15-19-10-6-9-18-8-4-5-11-20(18)19)24(32-13-7-12-29)22(21)23(30)26(3)25(28)31/h4-6,8-11,16-17,29H,7,12-15H2,1-3H3
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0.330n/an/an/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]5-[(3-hydroxypropyl)thio]-3-methyl-1-[2-(methyl-t)propyl-2,3-t2]-6-(1-naphthalenylmethyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-...


Nat Chem Biol 1: 371-6 (2005)


Article DOI: 10.1038/nchembio744
BindingDB Entry DOI: 10.7270/Q2MC9063
More data for this
Ligand-Target Pair
Monocarboxylate transporter 1


(Homo sapiens (Human))
BDBM21986
PNG
(5-[(3-hydroxypropyl)sulfanyl]-3-methyl-1-(2-methyl...)
Show SMILES CC(C)Cn1c2cn(Cc3cccc4ccccc34)c(SCCCO)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C25H29N3O3S/c1-17(2)14-28-21-16-27(15-19-10-6-9-18-8-4-5-11-20(18)19)24(32-13-7-12-29)22(21)23(30)26(3)25(28)31/h4-6,8-11,16-17,29H,7,12-15H2,1-3H3
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0.330n/an/an/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]5-[(3-hydroxypropyl)thio]-3-methyl-1-[2-(methyl-t)propyl-2,3-t2]-6-(1-naphthalenylmethyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-...


Nat Chem Biol 1: 371-6 (2005)


Article DOI: 10.1038/nchembio744
BindingDB Entry DOI: 10.7270/Q2MC9063
More data for this
Ligand-Target Pair
Monocarboxylate Transporter 1


(Homo sapiens (Human))
BDBM21986
PNG
(5-[(3-hydroxypropyl)sulfanyl]-3-methyl-1-(2-methyl...)
Show SMILES CC(C)Cn1c2cn(Cc3cccc4ccccc34)c(SCCCO)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C25H29N3O3S/c1-17(2)14-28-21-16-27(15-19-10-6-9-18-8-4-5-11-20(18)19)24(32-13-7-12-29)22(21)23(30)26(3)25(28)31/h4-6,8-11,16-17,29H,7,12-15H2,1-3H3
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0.330 -53.6n/an/an/an/an/a7.822



AstraZeneca



Assay Description
Jurkat cell membranes were incubated with [3H]-labeled ligand in the absence or presence of increasing concentrations of test compound. The reagents ...


Bioorg Med Chem Lett 16: 2260-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.024
BindingDB Entry DOI: 10.7270/Q2C24TQK
More data for this
Ligand-Target Pair
Monocarboxylate transporter 1


(Homo sapiens (Human))
BDBM21986
PNG
(5-[(3-hydroxypropyl)sulfanyl]-3-methyl-1-(2-methyl...)
Show SMILES CC(C)Cn1c2cn(Cc3cccc4ccccc34)c(SCCCO)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C25H29N3O3S/c1-17(2)14-28-21-16-27(15-19-10-6-9-18-8-4-5-11-20(18)19)24(32-13-7-12-29)22(21)23(30)26(3)25(28)31/h4-6,8-11,16-17,29H,7,12-15H2,1-3H3
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0.331n/an/an/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]5-[(3-hydroxypropyl)thio]-3-methyl-1-[2-(methyl-t)propyl-2,3-t2]-6-(1-naphthalenylmethyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-...


Nat Chem Biol 1: 371-6 (2005)


Article DOI: 10.1038/nchembio744
BindingDB Entry DOI: 10.7270/Q2MC9063
More data for this
Ligand-Target Pair
Monocarboxylate Transporter 1


(Homo sapiens (Human))
BDBM22002
PNG
(5-[(3-hydroxypropyl)sulfanyl]-3-methyl-1-(2-methyl...)
Show SMILES CC(C)Cn1c2sc(Cc3ccccc3C(F)(F)F)c(SCCCO)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C22H25F3N2O3S2/c1-13(2)12-27-20-17(19(29)26(3)21(27)30)18(31-10-6-9-28)16(32-20)11-14-7-4-5-8-15(14)22(23,24)25/h4-5,7-8,13,28H,6,9-12H2,1-3H3
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0.350 -53.4n/an/an/an/an/a7.822



AstraZeneca



Assay Description
Jurkat cell membranes were incubated with [3H]-labeled ligand in the absence or presence of increasing concentrations of test compound. The reagents ...


Bioorg Med Chem Lett 16: 2260-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.024
BindingDB Entry DOI: 10.7270/Q2C24TQK
More data for this
Ligand-Target Pair
Monocarboxylate transporter 1


(Homo sapiens (Human))
BDBM22002
PNG
(5-[(3-hydroxypropyl)sulfanyl]-3-methyl-1-(2-methyl...)
Show SMILES CC(C)Cn1c2sc(Cc3ccccc3C(F)(F)F)c(SCCCO)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C22H25F3N2O3S2/c1-13(2)12-27-20-17(19(29)26(3)21(27)30)18(31-10-6-9-28)16(32-20)11-14-7-4-5-8-15(14)22(23,24)25/h4-5,7-8,13,28H,6,9-12H2,1-3H3
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0.355n/an/an/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]5-[(3-hydroxypropyl)thio]-3-methyl-1-[2-(methyl-t)propyl-2,3-t2]-6-(1-naphthalenylmethyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-...


Nat Chem Biol 1: 371-6 (2005)


Article DOI: 10.1038/nchembio744
BindingDB Entry DOI: 10.7270/Q2MC9063
More data for this
Ligand-Target Pair
Monocarboxylate Transporter 1


(Homo sapiens (Human))
BDBM22010
PNG
(5-{[(1R,3S)-3-hydroxycyclopentyl]sulfanyl}-3-methy...)
Show SMILES CC(C)Cn1c2sc(Cc3ccccc3C(F)(F)F)c(S[C@@H]3CC[C@H](O)C3)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C24H27F3N2O3S2/c1-13(2)12-29-22-19(21(31)28(3)23(29)32)20(33-16-9-8-15(30)11-16)18(34-22)10-14-6-4-5-7-17(14)24(25,26)27/h4-7,13,15-16,30H,8-12H2,1-3H3/t15-,16+/m0/s1
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0.420 -53.0n/an/an/an/an/a7.822



AstraZeneca



Assay Description
Jurkat cell membranes were incubated with [3H]-labeled ligand in the absence or presence of increasing concentrations of test compound. The reagents ...


Bioorg Med Chem Lett 16: 2260-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.024
BindingDB Entry DOI: 10.7270/Q2C24TQK
More data for this
Ligand-Target Pair
Monocarboxylate transporter 1


(Homo sapiens (Human))
BDBM22002
PNG
(5-[(3-hydroxypropyl)sulfanyl]-3-methyl-1-(2-methyl...)
Show SMILES CC(C)Cn1c2sc(Cc3ccccc3C(F)(F)F)c(SCCCO)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C22H25F3N2O3S2/c1-13(2)12-27-20-17(19(29)26(3)21(27)30)18(31-10-6-9-28)16(32-20)11-14-7-4-5-8-15(14)22(23,24)25/h4-5,7-8,13,28H,6,9-12H2,1-3H3
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0.501n/an/an/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]5-[(3-hydroxypropyl)thio]-3-methyl-1-[2-(methyl-t)propyl-2,3-t2]-6-(1-naphthalenylmethyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-...


Nat Chem Biol 1: 371-6 (2005)


Article DOI: 10.1038/nchembio744
BindingDB Entry DOI: 10.7270/Q2MC9063
More data for this
Ligand-Target Pair
C-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50397494
PNG
(CHEMBL2171047)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NC(=O)N1CCC(CC1)N1CCC(CC1)Oc1ccc(Cl)c(C)c1Cl
Show InChI InChI=1S/C25H31Cl2N3O4S/c1-17-3-5-21(6-4-17)35(32,33)28-25(31)30-13-9-19(10-14-30)29-15-11-20(12-16-29)34-23-8-7-22(26)18(2)24(23)27/h3-8,19-20H,9-16H2,1-2H3,(H,28,31)
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0.631n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to human CCR3 receptor expressed in CHOK1 cells by radioligand displacement assay


Bioorg Med Chem Lett 22: 6688-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.124
BindingDB Entry DOI: 10.7270/Q2QF8V00
More data for this
Ligand-Target Pair
Monocarboxylate Transporter 1


(Homo sapiens (Human))
BDBM22011
PNG
(5-{[(1S,3R,4S)-3,4-dihydroxycyclopentyl]sulfanyl}-...)
Show SMILES CC(C)Cn1c2sc(Cc3ccccc3C(F)(F)F)c(S[C@H]3C[C@H](O)[C@H](O)C3)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C24H27F3N2O4S2/c1-12(2)11-29-22-19(21(32)28(3)23(29)33)20(34-14-9-16(30)17(31)10-14)18(35-22)8-13-6-4-5-7-15(13)24(25,26)27/h4-7,12,14,16-17,30-31H,8-11H2,1-3H3/t14-,16-,17+
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0.680 -51.8n/an/an/an/an/a7.822



AstraZeneca



Assay Description
Jurkat cell membranes were incubated with [3H]-labeled ligand in the absence or presence of increasing concentrations of test compound. The reagents ...


Bioorg Med Chem Lett 16: 2260-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.024
BindingDB Entry DOI: 10.7270/Q2C24TQK
More data for this
Ligand-Target Pair
Monocarboxylate transporter 1


(Homo sapiens (Human))
BDBM22000
PNG
(7-[(3-hydroxypropyl)sulfanyl]-2-methyl-4-(2-methyl...)
Show SMILES CC(C)Cc1nn(C)c(=O)c2c(SCCCO)n(Cc3cccc4ccccc34)cc12
Show InChI InChI=1S/C25H29N3O2S/c1-17(2)14-22-21-16-28(15-19-10-6-9-18-8-4-5-11-20(18)19)25(31-13-7-12-29)23(21)24(30)27(3)26-22/h4-6,8-11,16-17,29H,7,12-15H2,1-3H3
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0.708n/an/an/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]5-[(3-hydroxypropyl)thio]-3-methyl-1-[2-(methyl-t)propyl-2,3-t2]-6-(1-naphthalenylmethyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-...


Nat Chem Biol 1: 371-6 (2005)


Article DOI: 10.1038/nchembio744
BindingDB Entry DOI: 10.7270/Q2MC9063
More data for this
Ligand-Target Pair
Monocarboxylate Transporter 1


(Homo sapiens (Human))
BDBM22025
PNG
(5-{[(3R)-3-hydroxypyrrolidin-1-yl]carbonyl}-6-(1H-...)
Show SMILES CC(C)Cn1c2sc(Cc3c[nH]c4ccccc34)c(C(=O)N3CC[C@@H](O)C3)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C25H28N4O4S/c1-14(2)12-29-24-21(22(31)27(3)25(29)33)20(23(32)28-9-8-16(30)13-28)19(34-24)10-15-11-26-18-7-5-4-6-17(15)18/h4-7,11,14,16,26,30H,8-10,12-13H2,1-3H3/t16-/m1/s1
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0.790 -51.4n/an/an/an/an/a7.422



AstraZeneca



Assay Description
A radioligand-binding assay was developed using scintillation proximity assay (SPA) technology. The wheat germ agglutinin SPA beads (Amersham) (0.2 m...


Bioorg Med Chem Lett 16: 2260-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.024
BindingDB Entry DOI: 10.7270/Q2C24TQK
More data for this
Ligand-Target Pair
Monocarboxylate Transporter 1


(Homo sapiens (Human))
BDBM22014
PNG
(5-{[(3R)-3-hydroxypyrrolidine-1-]sulfonyl}-3-methy...)
Show SMILES CC(C)Cn1c2sc(Cc3ccccc3C(F)(F)F)c(c2c(=O)n(C)c1=O)S(=O)(=O)N1CC[C@@H](O)C1
Show InChI InChI=1S/C23H26F3N3O5S2/c1-13(2)11-29-21-18(20(31)27(3)22(29)32)19(36(33,34)28-9-8-15(30)12-28)17(35-21)10-14-6-4-5-7-16(14)23(24,25)26/h4-7,13,15,30H,8-12H2,1-3H3/t15-/m1/s1
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1.10 -50.6n/an/an/an/an/a7.822



AstraZeneca



Assay Description
Jurkat cell membranes were incubated with [3H]-labeled ligand in the absence or presence of increasing concentrations of test compound. The reagents ...


Bioorg Med Chem Lett 16: 2260-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.024
BindingDB Entry DOI: 10.7270/Q2C24TQK
More data for this
Ligand-Target Pair
Monocarboxylate Transporter 1


(Homo sapiens (Human))
BDBM22004
PNG
(3-methyl-1-(2-methylpropyl)-5-(propan-2-ylsulfanyl...)
Show SMILES CC(C)Cn1c2sc(Cc3ccccc3C(F)(F)F)c(SC(C)C)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C22H25F3N2O2S2/c1-12(2)11-27-20-17(19(28)26(5)21(27)29)18(30-13(3)4)16(31-20)10-14-8-6-7-9-15(14)22(23,24)25/h6-9,12-13H,10-11H2,1-5H3
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2.20 -48.9n/an/an/an/an/a7.822



AstraZeneca



Assay Description
Jurkat cell membranes were incubated with [3H]-labeled ligand in the absence or presence of increasing concentrations of test compound. The reagents ...


Bioorg Med Chem Lett 16: 2260-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.024
BindingDB Entry DOI: 10.7270/Q2C24TQK
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50397482
PNG
(CHEMBL2171013)
Show SMILES CN(C(=O)N1CCC(CC1)N1CCC(CC1)Oc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1
Show InChI InChI=1S/C25H31Cl2N3O4S/c1-18-3-6-22(7-4-18)35(32,33)28(2)25(31)30-13-9-19(10-14-30)29-15-11-20(12-16-29)34-21-5-8-23(26)24(27)17-21/h3-8,17,19-20H,9-16H2,1-2H3
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2.51n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]pyrilamine from human H1 receptor expressed in CHOK1 cells


Bioorg Med Chem Lett 22: 6688-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.124
BindingDB Entry DOI: 10.7270/Q2QF8V00
More data for this
Ligand-Target Pair
Monocarboxylate Transporter 1


(Homo sapiens (Human))
BDBM22008
PNG
(5-{[(1R,2R)-2-hydroxycyclopentyl]sulfanyl}-3-methy...)
Show SMILES CC(C)Cn1c2sc(Cc3ccccc3C(F)(F)F)c(S[C@@H]3CCC[C@H]3O)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C24H27F3N2O3S2/c1-13(2)12-29-22-19(21(31)28(3)23(29)32)20(33-17-10-6-9-16(17)30)18(34-22)11-14-7-4-5-8-15(14)24(25,26)27/h4-5,7-8,13,16-17,30H,6,9-12H2,1-3H3/t16-,17-/m1/s1
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2.70 -48.4n/an/an/an/an/a7.822



AstraZeneca



Assay Description
Jurkat cell membranes were incubated with [3H]-labeled ligand in the absence or presence of increasing concentrations of test compound. The reagents ...


Bioorg Med Chem Lett 16: 2260-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.024
BindingDB Entry DOI: 10.7270/Q2C24TQK
More data for this
Ligand-Target Pair
C-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50397483
PNG
(CHEMBL2171014)
Show SMILES CN(C)c1ccc(cc1)S(=O)(=O)NC(=O)N1CCC(CC1)N1CCC(CC1)Oc1ccc(Cl)c(C)c1Cl
Show InChI InChI=1S/C26H34Cl2N4O4S/c1-18-23(27)8-9-24(25(18)28)36-21-12-16-31(17-13-21)20-10-14-32(15-11-20)26(33)29-37(34,35)22-6-4-19(5-7-22)30(2)3/h4-9,20-21H,10-17H2,1-3H3,(H,29,33)
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3.16n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to human CCR3 receptor expressed in CHOK1 cells by radioligand displacement assay


Bioorg Med Chem Lett 22: 6688-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.124
BindingDB Entry DOI: 10.7270/Q2QF8V00
More data for this
Ligand-Target Pair
Monocarboxylate Transporter 1


(Homo sapiens (Human))
BDBM22006
PNG
(5-(cyclopentylsulfanyl)-3-methyl-1-(2-methylpropyl...)
Show SMILES CC(C)Cn1c2sc(Cc3ccccc3C(F)(F)F)c(SC3CCCC3)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C24H27F3N2O2S2/c1-14(2)13-29-22-19(21(30)28(3)23(29)31)20(32-16-9-5-6-10-16)18(33-22)12-15-8-4-7-11-17(15)24(25,26)27/h4,7-8,11,14,16H,5-6,9-10,12-13H2,1-3H3
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3.20 -48.0n/an/an/an/an/a7.822



AstraZeneca



Assay Description
Jurkat cell membranes were incubated with [3H]-labeled ligand in the absence or presence of increasing concentrations of test compound. The reagents ...


Bioorg Med Chem Lett 16: 2260-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.024
BindingDB Entry DOI: 10.7270/Q2C24TQK
More data for this
Ligand-Target Pair
Monocarboxylate transporter 1


(Homo sapiens (Human))
BDBM22025
PNG
(5-{[(3R)-3-hydroxypyrrolidin-1-yl]carbonyl}-6-(1H-...)
Show SMILES CC(C)Cn1c2sc(Cc3c[nH]c4ccccc34)c(C(=O)N3CC[C@@H](O)C3)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C25H28N4O4S/c1-14(2)12-29-24-21(22(31)27(3)25(29)33)20(23(32)28-9-8-16(30)13-28)19(34-24)10-15-11-26-18-7-5-4-6-17(15)18/h4-7,11,14,16,26,30H,8-10,12-13H2,1-3H3/t16-/m1/s1
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3.20n/an/an/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]5-[(3-hydroxypropyl)thio]-3-methyl-1-[2-(methyl-t)propyl-2,3-t2]-6-(1-naphthalenylmethyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-...


Nat Chem Biol 1: 371-6 (2005)


Article DOI: 10.1038/nchembio744
BindingDB Entry DOI: 10.7270/Q2MC9063
More data for this
Ligand-Target Pair
Monocarboxylate transporter 1


(Homo sapiens (Human))
BDBM21985
PNG
(5-{[(3R)-3-hydroxypyrrolidin-1-yl]carbonyl}-3-meth...)
Show SMILES CC(C)Cn1c2sc(Cc3ccnc4ccccc34)c(C(=O)N3CC[C@@H](O)C3)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C26H28N4O4S/c1-15(2)13-30-25-22(23(32)28(3)26(30)34)21(24(33)29-11-9-17(31)14-29)20(35-25)12-16-8-10-27-19-7-5-4-6-18(16)19/h4-8,10,15,17,31H,9,11-14H2,1-3H3/t17-/m1/s1
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3.30n/an/an/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]5-[(3-hydroxypropyl)thio]-3-methyl-1-[2-(methyl-t)propyl-2,3-t2]-6-(1-naphthalenylmethyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-...


Nat Chem Biol 1: 371-6 (2005)


Article DOI: 10.1038/nchembio744
BindingDB Entry DOI: 10.7270/Q2MC9063
More data for this
Ligand-Target Pair
Monocarboxylate transporter 1


(Homo sapiens (Human))
BDBM50416571
PNG
(CHEMBL1221551)
Show SMILES CC(C)Cn1c2sc(Cc3ccccc3C(F)(F)F)c(C(=O)N3CC=CC3)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C24H24F3N3O3S/c1-14(2)13-30-22-19(20(31)28(3)23(30)33)18(21(32)29-10-6-7-11-29)17(34-22)12-15-8-4-5-9-16(15)24(25,26)27/h4-9,14H,10-13H2,1-3H3
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3.40n/an/an/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]5-[(3-hydroxypropyl)thio]-3-methyl-1-[2-(methyl-t)propyl-2,3-t2]-6-(1-naphthalenylmethyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-...


Nat Chem Biol 1: 371-6 (2005)


Article DOI: 10.1038/nchembio744
BindingDB Entry DOI: 10.7270/Q2MC9063
More data for this
Ligand-Target Pair
Monocarboxylate Transporter 1


(Homo sapiens (Human))
BDBM22020
PNG
(5-[(3-hydroxy-3-methylazetidin-1-yl)carbonyl]-3-me...)
Show SMILES CC(C)Cn1c2sc(Cc3ccccc3C(F)(F)F)c(C(=O)N3CC(C)(O)C3)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C24H26F3N3O4S/c1-13(2)10-30-21-18(19(31)28(4)22(30)33)17(20(32)29-11-23(3,34)12-29)16(35-21)9-14-7-5-6-8-15(14)24(25,26)27/h5-8,13,34H,9-12H2,1-4H3
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3.5 -47.8n/an/an/an/an/a7.822



AstraZeneca



Assay Description
Jurkat cell membranes were incubated with [3H]-labeled ligand in the absence or presence of increasing concentrations of test compound. The reagents ...


Bioorg Med Chem Lett 16: 2260-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.024
BindingDB Entry DOI: 10.7270/Q2C24TQK
More data for this
Ligand-Target Pair
Monocarboxylate Transporter 1


(Homo sapiens (Human))
BDBM22024
PNG
(5-{[(3R)-3-hydroxypyrrolidin-1-yl]carbonyl}-6-(iso...)
Show SMILES CC(C)Cn1c2sc(Cc3cncc4ccccc34)c(C(=O)N3CC[C@@H](O)C3)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C26H28N4O4S/c1-15(2)13-30-25-22(23(32)28(3)26(30)34)21(24(33)29-9-8-18(31)14-29)20(35-25)10-17-12-27-11-16-6-4-5-7-19(16)17/h4-7,11-12,15,18,31H,8-10,13-14H2,1-3H3/t18-/m1/s1
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3.90 -47.5n/an/an/an/an/a7.422



AstraZeneca



Assay Description
A radioligand-binding assay was developed using scintillation proximity assay (SPA) technology. The wheat germ agglutinin SPA beads (Amersham) (0.2 m...


Bioorg Med Chem Lett 16: 2260-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.024
BindingDB Entry DOI: 10.7270/Q2C24TQK
More data for this
Ligand-Target Pair
Monocarboxylate Transporter 1


(Homo sapiens (Human))
BDBM22026
PNG
(5-{[(3R)-3-hydroxypyrrolidin-1-yl]carbonyl}-3-meth...)
Show SMILES CC(C)Cn1c2sc(Cc3c[nH]c4ncccc34)c(C(=O)N3CC[C@@H](O)C3)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C24H27N5O4S/c1-13(2)11-29-23-19(21(31)27(3)24(29)33)18(22(32)28-8-6-15(30)12-28)17(34-23)9-14-10-26-20-16(14)5-4-7-25-20/h4-5,7,10,13,15,30H,6,8-9,11-12H2,1-3H3,(H,25,26)/t15-/m1/s1
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4.70 -47.1n/an/an/an/an/a7.422



AstraZeneca



Assay Description
A radioligand-binding assay was developed using scintillation proximity assay (SPA) technology. The wheat germ agglutinin SPA beads (Amersham) (0.2 m...


Bioorg Med Chem Lett 16: 2260-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.024
BindingDB Entry DOI: 10.7270/Q2C24TQK
More data for this
Ligand-Target Pair
Monocarboxylate Transporter 1


(Homo sapiens (Human))
BDBM21985
PNG
(5-{[(3R)-3-hydroxypyrrolidin-1-yl]carbonyl}-3-meth...)
Show SMILES CC(C)Cn1c2sc(Cc3ccnc4ccccc34)c(C(=O)N3CC[C@@H](O)C3)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C26H28N4O4S/c1-15(2)13-30-25-22(23(32)28(3)26(30)34)21(24(33)29-11-9-17(31)14-29)20(35-25)12-16-8-10-27-19-7-5-4-6-18(16)19/h4-8,10,15,17,31H,9,11-14H2,1-3H3/t17-/m1/s1
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4.80 -47.0n/an/an/an/an/a7.422



AstraZeneca



Assay Description
A radioligand-binding assay was developed using scintillation proximity assay (SPA) technology. The wheat germ agglutinin SPA beads (Amersham) (0.2 m...


Bioorg Med Chem Lett 16: 2260-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.024
BindingDB Entry DOI: 10.7270/Q2C24TQK
More data for this
Ligand-Target Pair
Monocarboxylate Transporter 1


(Homo sapiens (Human))
BDBM22015
PNG
(5-{[(3R)-3-hydroxypyrrolidin-1-yl]carbonyl}-3-meth...)
Show SMILES CC(C)Cn1c2sc(Cc3ccccc3C(F)(F)F)c(C(=O)N3CC[C@@H](O)C3)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C24H26F3N3O4S/c1-13(2)11-30-22-19(20(32)28(3)23(30)34)18(21(33)29-9-8-15(31)12-29)17(35-22)10-14-6-4-5-7-16(14)24(25,26)27/h4-7,13,15,31H,8-12H2,1-3H3/t15-/m1/s1
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4.90 -47.0n/an/an/an/an/a7.822



AstraZeneca



Assay Description
Jurkat cell membranes were incubated with [3H]-labeled ligand in the absence or presence of increasing concentrations of test compound. The reagents ...


Bioorg Med Chem Lett 16: 2260-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.024
BindingDB Entry DOI: 10.7270/Q2C24TQK
More data for this
Ligand-Target Pair
C-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50397516
PNG
(CHEMBL2171021)
Show SMILES Cc1c(Cl)ccc(OC2CCN(CC2)C2CCN(CC2)C(=O)c2cccc(c2)S(C)(=O)=O)c1Cl
Show InChI InChI=1S/C25H30Cl2N2O4S/c1-17-22(26)6-7-23(24(17)27)33-20-10-14-28(15-11-20)19-8-12-29(13-9-19)25(30)18-4-3-5-21(16-18)34(2,31)32/h3-7,16,19-20H,8-15H2,1-2H3
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5.01n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to human CCR3 receptor expressed in CHOK1 cells by radioligand displacement assay


Bioorg Med Chem Lett 22: 6688-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.124
BindingDB Entry DOI: 10.7270/Q2QF8V00
More data for this
Ligand-Target Pair
C-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50397501
PNG
(CHEMBL2171039)
Show SMILES Clc1ccc(OC2CCN(CC2)C2CCN(CC2)C(=O)NS(=O)(=O)c2ccccc2Cl)cc1Cl
Show InChI InChI=1S/C23H26Cl3N3O4S/c24-19-6-5-18(15-21(19)26)33-17-9-13-28(14-10-17)16-7-11-29(12-8-16)23(30)27-34(31,32)22-4-2-1-3-20(22)25/h1-6,15-17H,7-14H2,(H,27,30)
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5.01n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to human CCR3 receptor expressed in CHOK1 cells by radioligand displacement assay


Bioorg Med Chem Lett 22: 6688-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.124
BindingDB Entry DOI: 10.7270/Q2QF8V00
More data for this
Ligand-Target Pair
Monocarboxylate Transporter 1


(Homo sapiens (Human))
BDBM22023
PNG
(5-{[(3R)-3-hydroxypyrrolidin-1-yl]carbonyl}-3-meth...)
Show SMILES CC(C)Cn1c2sc(Cc3cccc4ncccc34)c(C(=O)N3CC[C@@H](O)C3)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C26H28N4O4S/c1-15(2)13-30-25-22(23(32)28(3)26(30)34)21(24(33)29-11-9-17(31)14-29)20(35-25)12-16-6-4-8-19-18(16)7-5-10-27-19/h4-8,10,15,17,31H,9,11-14H2,1-3H3/t17-/m1/s1
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5.30 -46.8n/an/an/an/an/a7.422



AstraZeneca



Assay Description
A radioligand-binding assay was developed using scintillation proximity assay (SPA) technology. The wheat germ agglutinin SPA beads (Amersham) (0.2 m...


Bioorg Med Chem Lett 16: 2260-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.024
BindingDB Entry DOI: 10.7270/Q2C24TQK
More data for this
Ligand-Target Pair
Monocarboxylate transporter 1


(Homo sapiens (Human))
BDBM22017
PNG
(3-methyl-1-(2-methylpropyl)-5-(pyrrolidin-1-ylcarb...)
Show SMILES CC(C)Cn1c2sc(Cc3ccccc3C(F)(F)F)c(C(=O)N3CCCC3)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C24H26F3N3O3S/c1-14(2)13-30-22-19(20(31)28(3)23(30)33)18(21(32)29-10-6-7-11-29)17(34-22)12-15-8-4-5-9-16(15)24(25,26)27/h4-5,8-9,14H,6-7,10-13H2,1-3H3
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5.5n/an/an/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]5-[(3-hydroxypropyl)thio]-3-methyl-1-[2-(methyl-t)propyl-2,3-t2]-6-(1-naphthalenylmethyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-...


Nat Chem Biol 1: 371-6 (2005)


Article DOI: 10.1038/nchembio744
BindingDB Entry DOI: 10.7270/Q2MC9063
More data for this
Ligand-Target Pair
Monocarboxylate Transporter 1


(Homo sapiens (Human))
BDBM22017
PNG
(3-methyl-1-(2-methylpropyl)-5-(pyrrolidin-1-ylcarb...)
Show SMILES CC(C)Cn1c2sc(Cc3ccccc3C(F)(F)F)c(C(=O)N3CCCC3)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C24H26F3N3O3S/c1-14(2)13-30-22-19(20(31)28(3)23(30)33)18(21(32)29-10-6-7-11-29)17(34-22)12-15-8-4-5-9-16(15)24(25,26)27/h4-5,8-9,14H,6-7,10-13H2,1-3H3
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5.5 -46.7n/an/an/an/an/a7.822



AstraZeneca



Assay Description
Jurkat cell membranes were incubated with [3H]-labeled ligand in the absence or presence of increasing concentrations of test compound. The reagents ...


Bioorg Med Chem Lett 16: 2260-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.024
BindingDB Entry DOI: 10.7270/Q2C24TQK
More data for this
Ligand-Target Pair
Monocarboxylate transporter 1


(Homo sapiens (Human))
BDBM22017
PNG
(3-methyl-1-(2-methylpropyl)-5-(pyrrolidin-1-ylcarb...)
Show SMILES CC(C)Cn1c2sc(Cc3ccccc3C(F)(F)F)c(C(=O)N3CCCC3)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C24H26F3N3O3S/c1-14(2)13-30-22-19(20(31)28(3)23(30)33)18(21(32)29-10-6-7-11-29)17(34-22)12-15-8-4-5-9-16(15)24(25,26)27/h4-5,8-9,14H,6-7,10-13H2,1-3H3
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5.60n/an/an/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]5-[(3-hydroxypropyl)thio]-3-methyl-1-[2-(methyl-t)propyl-2,3-t2]-6-(1-naphthalenylmethyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-...


Nat Chem Biol 1: 371-6 (2005)


Article DOI: 10.1038/nchembio744
BindingDB Entry DOI: 10.7270/Q2MC9063
More data for this
Ligand-Target Pair
Monocarboxylate Transporter 1


(Homo sapiens (Human))
BDBM22003
PNG
(5-(ethylsulfanyl)-3-methyl-1-(2-methylpropyl)-6-{[...)
Show SMILES CCSc1c(Cc2ccccc2C(F)(F)F)sc2n(CC(C)C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C21H23F3N2O2S2/c1-5-29-17-15(10-13-8-6-7-9-14(13)21(22,23)24)30-19-16(17)18(27)25(4)20(28)26(19)11-12(2)3/h6-9,12H,5,10-11H2,1-4H3
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6 -46.5n/an/an/an/an/a7.822



AstraZeneca



Assay Description
Jurkat cell membranes were incubated with [3H]-labeled ligand in the absence or presence of increasing concentrations of test compound. The reagents ...


Bioorg Med Chem Lett 16: 2260-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.024
BindingDB Entry DOI: 10.7270/Q2C24TQK
More data for this
Ligand-Target Pair
Monocarboxylate Transporter 1


(Homo sapiens (Human))
BDBM22007
PNG
(5-(cyclohexylsulfanyl)-3-methyl-1-(2-methylpropyl)...)
Show SMILES CC(C)Cn1c2sc(Cc3ccccc3C(F)(F)F)c(SC3CCCCC3)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C25H29F3N2O2S2/c1-15(2)14-30-23-20(22(31)29(3)24(30)32)21(33-17-10-5-4-6-11-17)19(34-23)13-16-9-7-8-12-18(16)25(26,27)28/h7-9,12,15,17H,4-6,10-11,13-14H2,1-3H3
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6 -46.5n/an/an/an/an/a7.822



AstraZeneca



Assay Description
Jurkat cell membranes were incubated with [3H]-labeled ligand in the absence or presence of increasing concentrations of test compound. The reagents ...


Bioorg Med Chem Lett 16: 2260-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.024
BindingDB Entry DOI: 10.7270/Q2C24TQK
More data for this
Ligand-Target Pair
Monocarboxylate transporter 1


(Homo sapiens (Human))
BDBM22025
PNG
(5-{[(3R)-3-hydroxypyrrolidin-1-yl]carbonyl}-6-(1H-...)
Show SMILES CC(C)Cn1c2sc(Cc3c[nH]c4ccccc34)c(C(=O)N3CC[C@@H](O)C3)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C25H28N4O4S/c1-14(2)12-29-24-21(22(31)27(3)25(29)33)20(23(32)28-9-8-16(30)13-28)19(34-24)10-15-11-26-18-7-5-4-6-17(15)18/h4-7,11,14,16,26,30H,8-10,12-13H2,1-3H3/t16-/m1/s1
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6.30n/an/an/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]5-[(3-hydroxypropyl)thio]-3-methyl-1-[2-(methyl-t)propyl-2,3-t2]-6-(1-naphthalenylmethyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-...


Nat Chem Biol 1: 371-6 (2005)


Article DOI: 10.1038/nchembio744
BindingDB Entry DOI: 10.7270/Q2MC9063
More data for this
Ligand-Target Pair
C-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50397498
PNG
(CHEMBL2171043)
Show SMILES Clc1cccc(c1)S(=O)(=O)NC(=O)N1CCC(CC1)N1CCC(CC1)Oc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C23H26Cl3N3O4S/c24-16-2-1-3-20(14-16)34(31,32)27-23(30)29-10-6-17(7-11-29)28-12-8-18(9-13-28)33-19-4-5-21(25)22(26)15-19/h1-5,14-15,17-18H,6-13H2,(H,27,30)
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6.31n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to human CCR3 receptor expressed in CHOK1 cells by radioligand displacement assay


Bioorg Med Chem Lett 22: 6688-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.124
BindingDB Entry DOI: 10.7270/Q2QF8V00
More data for this
Ligand-Target Pair
C-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50394155
PNG
(CHEMBL2158814)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NC(=O)N1CCC(CC1)N1CCC(CC1)Oc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C24H29Cl2N3O4S/c1-17-2-5-21(6-3-17)34(31,32)27-24(30)29-12-8-18(9-13-29)28-14-10-19(11-15-28)33-20-4-7-22(25)23(26)16-20/h2-7,16,18-19H,8-15H2,1H3,(H,27,30)
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6.31n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to human CCR3 receptor expressed in CHOK1 cells by radioligand displacement assay


Bioorg Med Chem Lett 22: 6688-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.124
BindingDB Entry DOI: 10.7270/Q2QF8V00
More data for this
Ligand-Target Pair
Monocarboxylate Transporter 1


(Homo sapiens (Human))
BDBM22012
PNG
(5-[(2,3-dihydroxypropyl)sulfanyl]-3-methyl-1-(2-me...)
Show SMILES CC(C)Cn1c2sc(Cc3ccccc3C(F)(F)F)c(SCC(O)CO)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C22H25F3N2O4S2/c1-12(2)9-27-20-17(19(30)26(3)21(27)31)18(32-11-14(29)10-28)16(33-20)8-13-6-4-5-7-15(13)22(23,24)25/h4-7,12,14,28-29H,8-11H2,1-3H3
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6.5 -46.3n/an/an/an/an/a7.822



AstraZeneca



Assay Description
Jurkat cell membranes were incubated with [3H]-labeled ligand in the absence or presence of increasing concentrations of test compound. The reagents ...


Bioorg Med Chem Lett 16: 2260-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.024
BindingDB Entry DOI: 10.7270/Q2C24TQK
More data for this
Ligand-Target Pair
Monocarboxylate Transporter 1


(Homo sapiens (Human))
BDBM22027
PNG
(5-{[(3R)-3-hydroxypyrrolidin-1-yl]carbonyl}-3-meth...)
Show SMILES CNc1nc2ccccc2n1Cc1sc2n(CC(C)C)c(=O)n(C)c(=O)c2c1C(=O)N1CC[C@@H](O)C1
Show InChI InChI=1S/C25H30N6O4S/c1-14(2)11-31-23-20(21(33)28(4)25(31)35)19(22(34)29-10-9-15(32)12-29)18(36-23)13-30-17-8-6-5-7-16(17)27-24(30)26-3/h5-8,14-15,32H,9-13H2,1-4H3,(H,26,27)/t15-/m1/s1
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6.60 -46.2n/an/an/an/an/a7.422



AstraZeneca



Assay Description
A radioligand-binding assay was developed using scintillation proximity assay (SPA) technology. The wheat germ agglutinin SPA beads (Amersham) (0.2 m...


Bioorg Med Chem Lett 16: 2260-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.024
BindingDB Entry DOI: 10.7270/Q2C24TQK
More data for this
Ligand-Target Pair
C-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50397486
PNG
(CHEMBL2171048)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NC(=O)N1CCC(CC1)N1CCC(CC1)Oc1ccc(Cl)cc1C
Show InChI InChI=1S/C25H32ClN3O4S/c1-18-3-6-23(7-4-18)34(31,32)27-25(30)29-13-9-21(10-14-29)28-15-11-22(12-16-28)33-24-8-5-20(26)17-19(24)2/h3-8,17,21-22H,9-16H2,1-2H3,(H,27,30)
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7.94n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to human CCR3 receptor expressed in CHOK1 cells by radioligand displacement assay


Bioorg Med Chem Lett 22: 6688-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.124
BindingDB Entry DOI: 10.7270/Q2QF8V00
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50397518
PNG
(CHEMBL2171019)
Show SMILES CS(=O)(=O)c1cccc(c1)C(=O)N1CCC(CC1)N1CCC(CC1)Oc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C24H28Cl2N2O4S/c1-33(30,31)21-4-2-3-17(15-21)24(29)28-11-7-18(8-12-28)27-13-9-19(10-14-27)32-20-5-6-22(25)23(26)16-20/h2-6,15-16,18-19H,7-14H2,1H3
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7.94n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]pyrilamine from human H1 receptor expressed in CHOK1 cells


Bioorg Med Chem Lett 22: 6688-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.124
BindingDB Entry DOI: 10.7270/Q2QF8V00
More data for this
Ligand-Target Pair
C-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50397489
PNG
(CHEMBL2171035)
Show SMILES Clc1ccc(cc1)S(=O)(=O)NC(=O)N1CCC(CC1)N1CCC(CC1)Oc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C23H26Cl3N3O4S/c24-16-1-4-20(5-2-16)34(31,32)27-23(30)29-11-7-17(8-12-29)28-13-9-18(10-14-28)33-19-3-6-21(25)22(26)15-19/h1-6,15,17-18H,7-14H2,(H,27,30)
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7.94n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to human CCR3 receptor expressed in CHOK1 cells by radioligand displacement assay


Bioorg Med Chem Lett 22: 6688-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.124
BindingDB Entry DOI: 10.7270/Q2QF8V00
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50397498
PNG
(CHEMBL2171043)
Show SMILES Clc1cccc(c1)S(=O)(=O)NC(=O)N1CCC(CC1)N1CCC(CC1)Oc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C23H26Cl3N3O4S/c24-16-2-1-3-20(14-16)34(31,32)27-23(30)29-10-6-17(7-11-29)28-12-8-18(9-13-28)33-19-4-5-21(25)22(26)15-19/h1-5,14-15,17-18H,6-13H2,(H,27,30)
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7.94n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]pyrilamine from human H1 receptor expressed in CHOK1 cells


Bioorg Med Chem Lett 22: 6688-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.124
BindingDB Entry DOI: 10.7270/Q2QF8V00
More data for this
Ligand-Target Pair
Monocarboxylate Transporter 1


(Homo sapiens (Human))
BDBM22018
PNG
(3-methyl-1-(2-methylpropyl)-5-(piperidin-1-ylcarbo...)
Show SMILES CC(C)Cn1c2sc(Cc3ccccc3C(F)(F)F)c(C(=O)N3CCCCC3)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C25H28F3N3O3S/c1-15(2)14-31-23-20(21(32)29(3)24(31)34)19(22(33)30-11-7-4-8-12-30)18(35-23)13-16-9-5-6-10-17(16)25(26,27)28/h5-6,9-10,15H,4,7-8,11-14H2,1-3H3
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8.70 -45.5n/an/an/an/an/a7.822



AstraZeneca



Assay Description
Jurkat cell membranes were incubated with [3H]-labeled ligand in the absence or presence of increasing concentrations of test compound. The reagents ...


Bioorg Med Chem Lett 16: 2260-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.024
BindingDB Entry DOI: 10.7270/Q2C24TQK
More data for this
Ligand-Target Pair
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