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Compile Data Set for Download or QSAR

Found 391 hits with Last Name = 'wilkins' and Initial = 'd'   
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
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))		BDBM23334
PNG
(3-(pyridin-3-yl)propyl (2S)-1-(3,3-dimethyl-2-oxop...)
Show SMILES CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)OCCCc1cccnc1 |r|
Show InChI InChI=1S/C20H28N2O4/c1-4-20(2,3)17(23)18(24)22-12-6-10-16(22)19(25)26-13-7-9-15-8-5-11-21-14-15/h5,8,11,14,16H,4,6-7,9-10,12-13H2,1-3H3/t16-/m0/s1
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 0.0100n/an/an/an/an/an/an/an/a



Guilford Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Ability to inhibit peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12

Bioorg Med Chem Lett 12: 1429-33 (2002)


BindingDB Entry DOI: 10.7270/Q23J3C9S
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
B2 bradykinin receptor


(Cavia porcellus)		BDBM50036833
PNG
(CHEMBL2371961 | D-Arg-Arg-Pro-Hyp-Gly-Phe-Ser-D-Ti...)
Show SMILES [#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-1-[#6]-[#6@H](-[#8])-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](=O)-[#7]-1-[#6]-[#6]-c2ccccc2-[#6@@H]-1-[#6](=O)-[#7]-1-[#6]-[#6@H](-[#6]-2-[#6]-[#6]-[#6]-[#6]-[#6]-1-2)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#8])=O
Show InChI InChI=1S/C61H91N19O13/c62-40(17-8-23-69-59(63)64)51(85)74-41(18-9-24-70-60(65)66)54(88)77-26-11-21-46(77)56(90)79-31-36(82)29-47(79)53(87)72-30-48(83)73-43(28-34-12-2-1-3-13-34)52(86)76-44(33-81)55(89)78-27-22-35-14-4-5-15-37(35)49(78)57(91)80-32-39(38-16-6-7-20-45(38)80)50(84)75-42(58(92)93)19-10-25-71-61(67)68/h1-5,12-15,36,38-47,49,81-82H,6-11,16-33,62H2,(H,72,87)(H,73,83)(H,74,85)(H,75,84)(H,76,86)(H,92,93)(H4,63,64,69)(H4,65,66,70)(H4,67,68,71)/t36-,38?,39-,40-,41+,42+,43+,44+,45?,46+,47+,49-/m1/s1
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 0.0800n/an/an/an/an/an/an/an/a



Scios Nova Inc.

Curated by ChEMBL


Assay Description
Binding affinity against [3H]-bradykinin binding to bradykinin receptor B2 in guinea pig ileal membrane

J Med Chem 36: 2569-71 (1993)


BindingDB Entry DOI: 10.7270/Q25D8QX4
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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 0.0955n/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)


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)


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 |r|
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)


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)


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)


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)


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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 0.355n/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)


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 |r|
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
B2 bradykinin receptor


(Cavia porcellus)		BDBM50045210
PNG
(CHEMBL2370040 | D-Arg-Arg-Pro-Hyp-Calpha-methylGly...)
Show SMILES [#6][C@@]([#6]-c1ccccc1)([#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6@H](-[#8])-[#6]-[#7]-1-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#7])-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](=O)-[#7]-1-[#6]-c2ccccc2-[#6]-[#6@@H]-1-[#6](=O)-[#7]-1-[#6]-2-[#6]-[#6]-[#6]-[#6]-[#6]-2-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#8])=O
Show InChI InChI=1S/C62H93N19O13/c1-62(30-35-13-3-2-4-14-35,77-49(84)31-73-51(86)46-29-39(83)33-80(46)55(90)45-22-12-26-78(45)53(88)41(19-10-24-71-60(66)67)74-50(85)40(63)18-9-23-70-59(64)65)58(94)76-43(34-82)54(89)79-32-38-17-6-5-15-36(38)27-48(79)56(91)81-44-21-8-7-16-37(44)28-47(81)52(87)75-42(57(92)93)20-11-25-72-61(68)69/h2-6,13-15,17,37,39-48,82-83H,7-12,16,18-34,63H2,1H3,(H,73,86)(H,74,85)(H,75,87)(H,76,94)(H,77,84)(H,92,93)(H4,64,65,70)(H4,66,67,71)(H4,68,69,72)/t37?,39-,40+,41-,42-,43-,44?,45-,46-,47-,48+,62-/m0/s1
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 0.540n/an/an/an/an/an/an/an/a



Scios Nova Inc.

Curated by ChEMBL


Assay Description
Binding affinity against [3H]-bradykinin binding to bradykinin receptor B2 in guinea pig ileal membrane

J Med Chem 36: 2569-71 (1993)


BindingDB Entry DOI: 10.7270/Q25D8QX4
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 |r|
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)


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 |r|
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
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))		BDBM50113103
PNG
(1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-car...)
Show SMILES CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)NCCCc1ccccc1
Show InChI InChI=1S/C21H30N2O3/c1-4-21(2,3)18(24)20(26)23-15-9-13-17(23)19(25)22-14-8-12-16-10-6-5-7-11-16/h5-7,10-11,17H,4,8-9,12-15H2,1-3H3,(H,22,25)/t17-/m0/s1
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 1n/an/an/an/an/an/an/an/a



Guilford Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Ability to inhibit peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12

Bioorg Med Chem Lett 12: 1429-33 (2002)


BindingDB Entry DOI: 10.7270/Q23J3C9S
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 |r|
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))		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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 1.17n/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)


BindingDB Entry DOI: 10.7270/Q2MC9063
More data for this
Ligand-Target Pair
B2 bradykinin receptor


(Cavia porcellus)		BDBM50045215
PNG
(CHEMBL2370010 | D-Arg-Arg-cyclo[Cys-Pro-Gly-Cys]-S...)
Show SMILES [H][C@@]12[#6]-[#6]-[#6]-[#7]1-[#6](=O)-[#6@H](-[#6]-[#16]-[#16]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6]-[#7]-[#6]2=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](=O)-[#7]-1-[#6]-c2ccccc2-[#6]-[#6@H]-1-[#6](=O)-[#7]-1-[#6]-[#6]-2-[#6]-[#6]-[#6]-[#6]-[#6]-2-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#7])-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7]
Show InChI InChI=1S/C53H83N19O12S2/c54-32(13-5-17-61-51(55)56)42(75)66-33(14-6-18-62-52(57)58)43(76)69-37-27-86-85-26-36(65-40(74)22-64-45(78)38-16-8-20-70(38)48(37)81)44(77)68-35(25-73)47(80)71-23-29-10-2-1-9-28(29)21-39(71)49(82)72-24-30-11-3-4-12-31(30)41(72)46(79)67-34(50(83)84)15-7-19-63-53(59)60/h1-2,9-10,30-39,41,73H,3-8,11-27,54H2,(H,64,78)(H,65,74)(H,66,75)(H,67,79)(H,68,77)(H,69,76)(H,83,84)(H4,55,56,61)(H4,57,58,62)(H4,59,60,63)/t30?,31?,32-,33+,34+,35+,36+,37+,38+,39+,41+/m1/s1
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 1.5n/an/an/an/an/an/an/an/a



Scios Nova Inc.

Curated by ChEMBL


Assay Description
Binding affinity against [3H]-bradykinin binding to bradykinin receptor B2 in guinea pig ileal membrane

J Med Chem 36: 2569-71 (1993)


BindingDB Entry DOI: 10.7270/Q25D8QX4
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
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 |r|
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
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 |r|
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)


BindingDB Entry DOI: 10.7270/Q2MC9063
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))		BDBM50416571
PNG
(CHEMBL1221551)
Show SMILES CC(C)Cn1c2sc(Cc3ccccc3C(F)(F)F)c(C(=O)N3CC=CC3)c2c(=O)n(C)c1=O |c:25|
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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 3.39n/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)


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 |c:25|
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)


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 |r|
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
Glutamate receptor ionotropic, NMDA 2B


(Rattus norvegicus (Rat))		BDBM50032651
PNG
(1-((1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-y...)
Show SMILES C[C@@H]([C@@H](O)c1ccc(O)cc1)N1CCC(O)(CC1)c1ccccc1
Show InChI InChI=1S/C20H25NO3/c1-15(19(23)16-7-9-18(22)10-8-16)21-13-11-20(24,12-14-21)17-5-3-2-4-6-17/h2-10,15,19,22-24H,11-14H2,1H3/t15-,19+/m0/s1
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 4.60n/an/an/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]CP101606 from NR2B in rat brain minus cerebellum membrane

Bioorg Med Chem Lett 21: 3399-403 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.117
BindingDB Entry DOI: 10.7270/Q29887BK
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 |r|
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 |r|
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 |r|
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
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 |r|
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)


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)


BindingDB Entry DOI: 10.7270/Q2MC9063
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
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))		BDBM50116632
PNG
(1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-car...)
Show SMILES CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)SCCCc1ccc2ccccc2c1
Show InChI InChI=1S/C25H31NO3S/c1-4-25(2,3)22(27)23(28)26-15-7-12-21(26)24(29)30-16-8-9-18-13-14-19-10-5-6-11-20(19)17-18/h5-6,10-11,13-14,17,21H,4,7-9,12,15-16H2,1-3H3/t21-/m0/s1
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 6n/an/an/an/an/an/an/an/a



Guilford Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against FK506 binding protein 12

J Med Chem 45: 3549-57 (2002)


BindingDB Entry DOI: 10.7270/Q2416WC5
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))		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 |r|
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)


BindingDB Entry DOI: 10.7270/Q2MC9063
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 |r|
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
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))		BDBM50116633
PNG
(1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-car...)
Show SMILES CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)SCCC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C27H33NO3S/c1-4-27(2,3)24(29)25(30)28-18-11-16-23(28)26(31)32-19-17-22(20-12-7-5-8-13-20)21-14-9-6-10-15-21/h5-10,12-15,22-23H,4,11,16-19H2,1-3H3/t23-/m0/s1
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 7n/an/an/an/an/an/an/an/a



Guilford Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against FK506 binding protein 12

J Med Chem 45: 3549-57 (2002)


BindingDB Entry DOI: 10.7270/Q2416WC5
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Bos taurus (bovine))		BDBM23334
PNG
(3-(pyridin-3-yl)propyl (2S)-1-(3,3-dimethyl-2-oxop...)
Show SMILES CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)OCCCc1cccnc1 |r|
Show InChI InChI=1S/C20H28N2O4/c1-4-20(2,3)17(23)18(24)22-12-6-10-16(22)19(25)26-13-7-9-15-8-5-11-21-14-15/h5,8,11,14,16H,4,6-7,9-10,12-13H2,1-3H3/t16-/m0/s1
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 7.5 -42.5n/an/an/an/an/a8.00



Guilford Pharmaceuticals, Inc.



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...

J Med Chem 45: 3558-68 (2002)


Article DOI: 10.1021/jm0200456
BindingDB Entry DOI: 10.7270/Q2GH9G7G
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))		BDBM23334
PNG
(3-(pyridin-3-yl)propyl (2S)-1-(3,3-dimethyl-2-oxop...)
Show SMILES CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)OCCCc1cccnc1 |r|
Show InChI InChI=1S/C20H28N2O4/c1-4-20(2,3)17(23)18(24)22-12-6-10-16(22)19(25)26-13-7-9-15-8-5-11-21-14-15/h5,8,11,14,16H,4,6-7,9-10,12-13H2,1-3H3/t16-/m0/s1
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 7.5n/an/an/an/an/an/an/an/a



Guilford Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against FK506 binding protein 12

J Med Chem 45: 3549-57 (2002)


BindingDB Entry DOI: 10.7270/Q2416WC5
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))		BDBM50116636
PNG
(1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-car...)
Show SMILES CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)SCCCc1cccnc1
Show InChI InChI=1S/C20H28N2O3S/c1-4-20(2,3)17(23)18(24)22-12-6-10-16(22)19(25)26-13-7-9-15-8-5-11-21-14-15/h5,8,11,14,16H,4,6-7,9-10,12-13H2,1-3H3/t16-/m0/s1
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 8.70n/an/an/an/an/an/an/an/a



Guilford Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against FK506 binding protein 12

J Med Chem 45: 3549-57 (2002)


BindingDB Entry DOI: 10.7270/Q2416WC5
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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