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Compile Data Set for Download or QSAR

Found 219 hits with Last Name = 'wynne' and Initial = 'gm'   
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
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM102438
PNG
(US8536158, B)
Show SMILES Cc1c(Cc2ccncc2S(=O)(=O)c2ccccc2)c2cc(F)ccc2n1CC(O)=O
Show InChI InChI=1S/C23H19FN2O4S/c1-15-19(20-12-17(24)7-8-21(20)26(15)14-23(27)28)11-16-9-10-25-13-22(16)31(29,30)18-5-3-2-4-6-18/h2-10,12-13H,11,14H2,1H3,(H,27,28)
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1n/an/an/an/an/an/an/an/a



Atopix Therapeutics Limited

US Patent


Assay Description
Radioligand binding assay using CRTH2.


US Patent US8536158 (2013)


BindingDB Entry DOI: 10.7270/Q2MK6BH6
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM102440
PNG
(US8536158, D)
Show SMILES Cc1c(Cc2cccn2S(=O)(=O)c2ccccc2)c2cc(F)ccc2n1CC(O)=O
Show InChI InChI=1S/C22H19FN2O4S/c1-15-19(20-12-16(23)9-10-21(20)24(15)14-22(26)27)13-17-6-5-11-25(17)30(28,29)18-7-3-2-4-8-18/h2-12H,13-14H2,1H3,(H,26,27)
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1n/an/an/an/an/an/an/an/a



Atopix Therapeutics Limited

US Patent


Assay Description
Radioligand binding assay using CRTH2.


US Patent US8536158 (2013)


BindingDB Entry DOI: 10.7270/Q2MK6BH6
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM102436
PNG
(US8536158, 2)
Show SMILES Cc1c(Cc2cccnc2S(=O)(=O)c2ccc(F)cc2)c2cc(F)ccc2n1CC(O)=O
Show InChI InChI=1S/C23H18F2N2O4S/c1-14-19(20-12-17(25)6-9-21(20)27(14)13-22(28)29)11-15-3-2-10-26-23(15)32(30,31)18-7-4-16(24)5-8-18/h2-10,12H,11,13H2,1H3,(H,28,29)
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2n/an/an/an/an/an/an/an/a



Atopix Therapeutics Limited

US Patent


Assay Description
Radioligand binding assay using CRTH2.


US Patent US8536158 (2013)


BindingDB Entry DOI: 10.7270/Q2MK6BH6
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM102435
PNG
(US8536158, 1)
Show SMILES Cc1c(Cc2cccnc2S(=O)(=O)c2ccccc2)c2cc(F)ccc2n1CC(O)=O
Show InChI InChI=1S/C23H19FN2O4S/c1-15-19(20-13-17(24)9-10-21(20)26(15)14-22(27)28)12-16-6-5-11-25-23(16)31(29,30)18-7-3-2-4-8-18/h2-11,13H,12,14H2,1H3,(H,27,28)
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2n/an/an/an/an/an/an/an/a



Atopix Therapeutics Limited

US Patent


Assay Description
Radioligand binding assay using CRTH2.


US Patent US8536158 (2013)


BindingDB Entry DOI: 10.7270/Q2MK6BH6
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM102437
PNG
(US8536158, 3)
Show SMILES Cc1c(Cc2cccnc2S(=O)(=O)c2ccc(Cl)cc2)c2cc(F)ccc2n1CC(O)=O
Show InChI InChI=1S/C23H18ClFN2O4S/c1-14-19(20-12-17(25)6-9-21(20)27(14)13-22(28)29)11-15-3-2-10-26-23(15)32(30,31)18-7-4-16(24)5-8-18/h2-10,12H,11,13H2,1H3,(H,28,29)
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7n/an/an/an/an/an/an/an/a



Atopix Therapeutics Limited

US Patent


Assay Description
Radioligand binding assay using CRTH2.


US Patent US8536158 (2013)


BindingDB Entry DOI: 10.7270/Q2MK6BH6
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50397646
PNG
(CHEMBL2181804 | US8536158, A)
Show SMILES Cc1c(Cc2ccc(cc2)S(C)(=O)=O)c2cc(F)ccc2n1CC(O)=O
Show InChI InChI=1S/C19H18FNO4S/c1-12-16(9-13-3-6-15(7-4-13)26(2,24)25)17-10-14(20)5-8-18(17)21(12)11-19(22)23/h3-8,10H,9,11H2,1-2H3,(H,22,23)
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7n/an/an/an/an/an/an/an/a



Atopix Therapeutics Limited

US Patent


Assay Description
Radioligand binding assay using CRTH2.


US Patent US8536158 (2013)


BindingDB Entry DOI: 10.7270/Q2MK6BH6
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50040934
PNG
(CHEMBL3353833)
Show SMILES N#Cc1ccccc1CSc1nnc2c(n1)n(Cc1ccccc1)c1ccccc21
Show InChI InChI=1S/C24H17N5S/c25-14-18-10-4-5-11-19(18)16-30-24-26-23-22(27-28-24)20-12-6-7-13-21(20)29(23)15-17-8-2-1-3-9-17/h1-13H,15-16H2
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11n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN-55212-2 from human CB2R expressed in CHO cells


Bioorg Med Chem 23: 241-63 (2014)


Article DOI: 10.1016/j.bmc.2014.11.002
BindingDB Entry DOI: 10.7270/Q2930VS3
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50040901
PNG
(CHEMBL3353822)
Show SMILES Brc1cccc2[nH]c3nc(SCc4ccccc4C#N)nnc3c12
Show InChI InChI=1S/C17H10BrN5S/c18-12-6-3-7-13-14(12)15-16(20-13)21-17(23-22-15)24-9-11-5-2-1-4-10(11)8-19/h1-7H,9H2,(H,20,21,23)
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23n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN-55212-2 from human CB2R expressed in CHO cells


Bioorg Med Chem 23: 241-63 (2014)


Article DOI: 10.1016/j.bmc.2014.11.002
BindingDB Entry DOI: 10.7270/Q2930VS3
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50040944
PNG
(CHEMBL3354395)
Show SMILES O=C(C1CCCCC1)n1c2ccccc2c2nnc(SCc3ccccc3C#N)nc12
Show InChI InChI=1S/C24H21N5OS/c25-14-17-10-4-5-11-18(17)15-31-24-26-22-21(27-28-24)19-12-6-7-13-20(19)29(22)23(30)16-8-2-1-3-9-16/h4-7,10-13,16H,1-3,8-9,15H2
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30n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN-55212-2 from human CB2R expressed in CHO cells


Bioorg Med Chem 23: 241-63 (2014)


Article DOI: 10.1016/j.bmc.2014.11.002
BindingDB Entry DOI: 10.7270/Q2930VS3
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50040934
PNG
(CHEMBL3353833)
Show SMILES N#Cc1ccccc1CSc1nnc2c(n1)n(Cc1ccccc1)c1ccccc21
Show InChI InChI=1S/C24H17N5S/c25-14-18-10-4-5-11-19(18)16-30-24-26-23-22(27-28-24)20-12-6-7-13-21(20)29(23)15-17-8-2-1-3-9-17/h1-13H,15-16H2
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61n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB1R expressed in CHO cells


Bioorg Med Chem 23: 241-63 (2014)


Article DOI: 10.1016/j.bmc.2014.11.002
BindingDB Entry DOI: 10.7270/Q2930VS3
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50040891
PNG
(CHEMBL3353812)
Show SMILES [O-][N+](=O)c1ccccc1CSc1nnc2c(n1)[nH]c1ccccc21
Show InChI InChI=1S/C16H11N5O2S/c22-21(23)13-8-4-1-5-10(13)9-24-16-18-15-14(19-20-16)11-6-2-3-7-12(11)17-15/h1-8H,9H2,(H,17,18,20)
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155n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN-55212-2 from human CB2R expressed in CHO cells


Bioorg Med Chem 23: 241-63 (2014)


Article DOI: 10.1016/j.bmc.2014.11.002
BindingDB Entry DOI: 10.7270/Q2930VS3
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50040935
PNG
(CHEMBL3353834)
Show SMILES Fc1ccccc1CSc1nnc2c3ccccc3n(Cc3ccccc3)c2n1
Show InChI InChI=1S/C23H17FN4S/c24-19-12-6-4-10-17(19)15-29-23-25-22-21(26-27-23)18-11-5-7-13-20(18)28(22)14-16-8-2-1-3-9-16/h1-13H,14-15H2
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215n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN-55212-2 from human CB2R expressed in CHO cells


Bioorg Med Chem 23: 241-63 (2014)


Article DOI: 10.1016/j.bmc.2014.11.002
BindingDB Entry DOI: 10.7270/Q2930VS3
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50040948
PNG
(CHEMBL3354399)
Show SMILES [O-][N+](=O)c1ccccc1CSc1nnc2c(n1)n(C(=O)c1ccccc1)c1ccccc21
Show InChI InChI=1S/C23H15N5O3S/c29-22(15-8-2-1-3-9-15)27-19-13-7-5-11-17(19)20-21(27)24-23(26-25-20)32-14-16-10-4-6-12-18(16)28(30)31/h1-13H,14H2
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235n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN-55212-2 from human CB2R expressed in CHO cells


Bioorg Med Chem 23: 241-63 (2014)


Article DOI: 10.1016/j.bmc.2014.11.002
BindingDB Entry DOI: 10.7270/Q2930VS3
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM102441
PNG
(US8536158, E)
Show SMILES Cc1c(Cc2cccnc2)c2cc(F)ccc2n1CC(O)=O
Show InChI InChI=1S/C17H15FN2O2/c1-11-14(7-12-3-2-6-19-9-12)15-8-13(18)4-5-16(15)20(11)10-17(21)22/h2-6,8-9H,7,10H2,1H3,(H,21,22)
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258n/an/an/an/an/an/an/an/a



Atopix Therapeutics Limited

US Patent


Assay Description
Radioligand binding assay using CRTH2.


US Patent US8536158 (2013)


BindingDB Entry DOI: 10.7270/Q2MK6BH6
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50040935
PNG
(CHEMBL3353834)
Show SMILES Fc1ccccc1CSc1nnc2c3ccccc3n(Cc3ccccc3)c2n1
Show InChI InChI=1S/C23H17FN4S/c24-19-12-6-4-10-17(19)15-29-23-25-22-21(26-27-23)18-11-5-7-13-20(18)28(22)14-16-8-2-1-3-9-16/h1-13H,14-15H2
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275n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB1R expressed in CHO cells


Bioorg Med Chem 23: 241-63 (2014)


Article DOI: 10.1016/j.bmc.2014.11.002
BindingDB Entry DOI: 10.7270/Q2930VS3
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50040936
PNG
(CHEMBL3353835)
Show SMILES [O-][N+](=O)c1ccccc1Cn1c2ccccc2c2nnc(SCc3ccccc3C#N)nc12
Show InChI InChI=1S/C24H16N6O2S/c25-13-16-7-1-2-9-18(16)15-33-24-26-23-22(27-28-24)19-10-4-6-12-21(19)29(23)14-17-8-3-5-11-20(17)30(31)32/h1-12H,14-15H2
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290n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN-55212-2 from human CB2R expressed in CHO cells


Bioorg Med Chem 23: 241-63 (2014)


Article DOI: 10.1016/j.bmc.2014.11.002
BindingDB Entry DOI: 10.7270/Q2930VS3
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50040947
PNG
(CHEMBL3354398)
Show SMILES O=C(c1ccccc1)n1c2ccccc2c2nnc(SCc3ccccc3C#N)nc12
Show InChI InChI=1S/C24H15N5OS/c25-14-17-10-4-5-11-18(17)15-31-24-26-22-21(27-28-24)19-12-6-7-13-20(19)29(22)23(30)16-8-2-1-3-9-16/h1-13H,15H2
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300n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN-55212-2 from human CB2R expressed in CHO cells


Bioorg Med Chem 23: 241-63 (2014)


Article DOI: 10.1016/j.bmc.2014.11.002
BindingDB Entry DOI: 10.7270/Q2930VS3
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50040943
PNG
(CHEMBL3353842)
Show SMILES O=C(C1CCCC1)n1c2ccccc2c2nnc(SCc3ccccc3C#N)nc12
Show InChI InChI=1S/C23H19N5OS/c24-13-16-9-3-4-10-17(16)14-30-23-25-21-20(26-27-23)18-11-5-6-12-19(18)28(21)22(29)15-7-1-2-8-15/h3-6,9-12,15H,1-2,7-8,14H2
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320n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN-55212-2 from human CB2R expressed in CHO cells


Bioorg Med Chem 23: 241-63 (2014)


Article DOI: 10.1016/j.bmc.2014.11.002
BindingDB Entry DOI: 10.7270/Q2930VS3
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50040880
PNG
(CHEMBL3353802)
Show SMILES N#Cc1ccccc1CSc1nnc2c(n1)[nH]c1ccccc21
Show InChI InChI=1S/C17H11N5S/c18-9-11-5-1-2-6-12(11)10-23-17-20-16-15(21-22-17)13-7-3-4-8-14(13)19-16/h1-8H,10H2,(H,19,20,22)
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355n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN-55212-2 from human CB2R expressed in CHO cells


Bioorg Med Chem 23: 241-63 (2014)


Article DOI: 10.1016/j.bmc.2014.11.002
BindingDB Entry DOI: 10.7270/Q2930VS3
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50040945
PNG
(CHEMBL3354396)
Show SMILES COC(=O)CCC(=O)n1c2ccccc2c2nnc(SCc3ccccc3C#N)nc12
Show InChI InChI=1S/C22H17N5O3S/c1-30-19(29)11-10-18(28)27-17-9-5-4-8-16(17)20-21(27)24-22(26-25-20)31-13-15-7-3-2-6-14(15)12-23/h2-9H,10-11,13H2,1H3
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360n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN-55212-2 from human CB2R expressed in CHO cells


Bioorg Med Chem 23: 241-63 (2014)


Article DOI: 10.1016/j.bmc.2014.11.002
BindingDB Entry DOI: 10.7270/Q2930VS3
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50040952
PNG
(CHEMBL3354403)
Show SMILES FC(F)(F)Oc1ccc(cc1)C(=O)n1c2ccccc2c2nnc(SCc3ccccc3C#N)nc12
Show InChI InChI=1S/C25H14F3N5O2S/c26-25(27,28)35-18-11-9-15(10-12-18)23(34)33-20-8-4-3-7-19(20)21-22(33)30-24(32-31-21)36-14-17-6-2-1-5-16(17)13-29/h1-12H,14H2
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380n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN-55212-2 from human CB2R expressed in CHO cells


Bioorg Med Chem 23: 241-63 (2014)


Article DOI: 10.1016/j.bmc.2014.11.002
BindingDB Entry DOI: 10.7270/Q2930VS3
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50040956
PNG
(CHEMBL3354407)
Show SMILES O=C(c1ccno1)n1c2ccccc2c2nnc(SCc3ccccc3C#N)nc12
Show InChI InChI=1S/C21H12N6O2S/c22-11-13-5-1-2-6-14(13)12-30-21-24-19-18(25-26-21)15-7-3-4-8-16(15)27(19)20(28)17-9-10-23-29-17/h1-10H,12H2
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450n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN-55212-2 from human CB2R expressed in CHO cells


Bioorg Med Chem 23: 241-63 (2014)


Article DOI: 10.1016/j.bmc.2014.11.002
BindingDB Entry DOI: 10.7270/Q2930VS3
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50040955
PNG
(CHEMBL3354406)
Show SMILES O=C(c1ccco1)n1c2ccccc2c2nnc(SCc3ccccc3C#N)nc12
Show InChI InChI=1S/C22H13N5O2S/c23-12-14-6-1-2-7-15(14)13-30-22-24-20-19(25-26-22)16-8-3-4-9-17(16)27(20)21(28)18-10-5-11-29-18/h1-11H,13H2
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490n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN-55212-2 from human CB2R expressed in CHO cells


Bioorg Med Chem 23: 241-63 (2014)


Article DOI: 10.1016/j.bmc.2014.11.002
BindingDB Entry DOI: 10.7270/Q2930VS3
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM102439
PNG
(US8536158, C)
Show SMILES Cc1c(Cc2ncccc2S(=O)(=O)c2ccccc2)c2cc(F)ccc2n1CC(O)=O
Show InChI InChI=1S/C23H19FN2O4S/c1-15-18(19-12-16(24)9-10-21(19)26(15)14-23(27)28)13-20-22(8-5-11-25-20)31(29,30)17-6-3-2-4-7-17/h2-12H,13-14H2,1H3,(H,27,28)
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US Patent
979n/an/an/an/an/an/an/an/a



Atopix Therapeutics Limited

US Patent


Assay Description
Radioligand binding assay using CRTH2.


US Patent US8536158 (2013)


BindingDB Entry DOI: 10.7270/Q2MK6BH6
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50040901
PNG
(CHEMBL3353822)
Show SMILES Brc1cccc2[nH]c3nc(SCc4ccccc4C#N)nnc3c12
Show InChI InChI=1S/C17H10BrN5S/c18-12-6-3-7-13-14(12)15-16(20-13)21-17(23-22-15)24-9-11-5-2-1-4-10(11)8-19/h1-7H,9H2,(H,20,21,23)
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3.20E+3n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB1R expressed in CHO cells


Bioorg Med Chem 23: 241-63 (2014)


Article DOI: 10.1016/j.bmc.2014.11.002
BindingDB Entry DOI: 10.7270/Q2930VS3
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50040947
PNG
(CHEMBL3354398)
Show SMILES O=C(c1ccccc1)n1c2ccccc2c2nnc(SCc3ccccc3C#N)nc12
Show InChI InChI=1S/C24H15N5OS/c25-14-17-10-4-5-11-18(17)15-31-24-26-22-21(27-28-24)19-12-6-7-13-20(19)29(22)23(30)16-8-2-1-3-9-16/h1-13H,15H2
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB1R expressed in CHO cells


Bioorg Med Chem 23: 241-63 (2014)


Article DOI: 10.1016/j.bmc.2014.11.002
BindingDB Entry DOI: 10.7270/Q2930VS3
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50040955
PNG
(CHEMBL3354406)
Show SMILES O=C(c1ccco1)n1c2ccccc2c2nnc(SCc3ccccc3C#N)nc12
Show InChI InChI=1S/C22H13N5O2S/c23-12-14-6-1-2-7-15(14)13-30-22-24-20-19(25-26-22)16-8-3-4-9-17(16)27(20)21(28)18-10-5-11-29-18/h1-11H,13H2
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB1R expressed in CHO cells


Bioorg Med Chem 23: 241-63 (2014)


Article DOI: 10.1016/j.bmc.2014.11.002
BindingDB Entry DOI: 10.7270/Q2930VS3
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50040945
PNG
(CHEMBL3354396)
Show SMILES COC(=O)CCC(=O)n1c2ccccc2c2nnc(SCc3ccccc3C#N)nc12
Show InChI InChI=1S/C22H17N5O3S/c1-30-19(29)11-10-18(28)27-17-9-5-4-8-16(17)20-21(27)24-22(26-25-20)31-13-15-7-3-2-6-14(15)12-23/h2-9H,10-11,13H2,1H3
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>6.00E+4n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB1R expressed in CHO cells


Bioorg Med Chem 23: 241-63 (2014)


Article DOI: 10.1016/j.bmc.2014.11.002
BindingDB Entry DOI: 10.7270/Q2930VS3
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50040891
PNG
(CHEMBL3353812)
Show SMILES [O-][N+](=O)c1ccccc1CSc1nnc2c(n1)[nH]c1ccccc21
Show InChI InChI=1S/C16H11N5O2S/c22-21(23)13-8-4-1-5-10(13)9-24-16-18-15-14(19-20-16)11-6-2-3-7-12(11)17-15/h1-8H,9H2,(H,17,18,20)
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>6.00E+4n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB1R expressed in CHO cells


Bioorg Med Chem 23: 241-63 (2014)


Article DOI: 10.1016/j.bmc.2014.11.002
BindingDB Entry DOI: 10.7270/Q2930VS3
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50040880
PNG
(CHEMBL3353802)
Show SMILES N#Cc1ccccc1CSc1nnc2c(n1)[nH]c1ccccc21
Show InChI InChI=1S/C17H11N5S/c18-9-11-5-1-2-6-12(11)10-23-17-20-16-15(21-22-17)13-7-3-4-8-14(13)19-16/h1-8H,10H2,(H,19,20,22)
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>6.00E+4n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB1R expressed in CHO cells


Bioorg Med Chem 23: 241-63 (2014)


Article DOI: 10.1016/j.bmc.2014.11.002
BindingDB Entry DOI: 10.7270/Q2930VS3
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50040956
PNG
(CHEMBL3354407)
Show SMILES O=C(c1ccno1)n1c2ccccc2c2nnc(SCc3ccccc3C#N)nc12
Show InChI InChI=1S/C21H12N6O2S/c22-11-13-5-1-2-6-14(13)12-30-21-24-19-18(25-26-21)15-7-3-4-8-16(15)27(19)20(28)17-9-10-23-29-17/h1-10H,12H2
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>6.00E+4n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB1R expressed in CHO cells


Bioorg Med Chem 23: 241-63 (2014)


Article DOI: 10.1016/j.bmc.2014.11.002
BindingDB Entry DOI: 10.7270/Q2930VS3
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50040948
PNG
(CHEMBL3354399)
Show SMILES [O-][N+](=O)c1ccccc1CSc1nnc2c(n1)n(C(=O)c1ccccc1)c1ccccc21
Show InChI InChI=1S/C23H15N5O3S/c29-22(15-8-2-1-3-9-15)27-19-13-7-5-11-17(19)20-21(27)24-23(26-25-20)32-14-16-10-4-6-12-18(16)28(30)31/h1-13H,14H2
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>6.00E+4n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB1R expressed in CHO cells


Bioorg Med Chem 23: 241-63 (2014)


Article DOI: 10.1016/j.bmc.2014.11.002
BindingDB Entry DOI: 10.7270/Q2930VS3
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50040936
PNG
(CHEMBL3353835)
Show SMILES [O-][N+](=O)c1ccccc1Cn1c2ccccc2c2nnc(SCc3ccccc3C#N)nc12
Show InChI InChI=1S/C24H16N6O2S/c25-13-16-7-1-2-9-18(16)15-33-24-26-23-22(27-28-24)19-10-4-6-12-21(19)29(23)14-17-8-3-5-11-20(17)30(31)32/h1-12H,14-15H2
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>6.00E+4n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB1R expressed in CHO cells


Bioorg Med Chem 23: 241-63 (2014)


Article DOI: 10.1016/j.bmc.2014.11.002
BindingDB Entry DOI: 10.7270/Q2930VS3
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50040944
PNG
(CHEMBL3354395)
Show SMILES O=C(C1CCCCC1)n1c2ccccc2c2nnc(SCc3ccccc3C#N)nc12
Show InChI InChI=1S/C24H21N5OS/c25-14-17-10-4-5-11-18(17)15-31-24-26-22-21(27-28-24)19-12-6-7-13-20(19)29(22)23(30)16-8-2-1-3-9-16/h4-7,10-13,16H,1-3,8-9,15H2
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>6.00E+4n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB1R expressed in CHO cells


Bioorg Med Chem 23: 241-63 (2014)


Article DOI: 10.1016/j.bmc.2014.11.002
BindingDB Entry DOI: 10.7270/Q2930VS3
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50040943
PNG
(CHEMBL3353842)
Show SMILES O=C(C1CCCC1)n1c2ccccc2c2nnc(SCc3ccccc3C#N)nc12
Show InChI InChI=1S/C23H19N5OS/c24-13-16-9-3-4-10-17(16)14-30-23-25-21-20(26-27-23)18-11-5-6-12-19(18)28(21)22(29)15-7-1-2-8-15/h3-6,9-12,15H,1-2,7-8,14H2
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>6.00E+4n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB1R expressed in CHO cells


Bioorg Med Chem 23: 241-63 (2014)


Article DOI: 10.1016/j.bmc.2014.11.002
BindingDB Entry DOI: 10.7270/Q2930VS3
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50040952
PNG
(CHEMBL3354403)
Show SMILES FC(F)(F)Oc1ccc(cc1)C(=O)n1c2ccccc2c2nnc(SCc3ccccc3C#N)nc12
Show InChI InChI=1S/C25H14F3N5O2S/c26-25(27,28)35-18-11-9-15(10-12-18)23(34)33-20-8-4-3-7-19(20)21-22(33)30-24(32-31-21)36-14-17-6-2-1-5-16(17)13-29/h1-12H,14H2
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>6.00E+4n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB1R expressed in CHO cells


Bioorg Med Chem 23: 241-63 (2014)


Article DOI: 10.1016/j.bmc.2014.11.002
BindingDB Entry DOI: 10.7270/Q2930VS3
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))
BDBM50387298
PNG
(CHEMBL2048872)
Show SMILES N[C@@H]1CCCN(C1)c1c(C=C2SC(O)=NC2=O)cccc1-c1ccccc1 |r,w:9.9,c:14|
Show InChI InChI=1S/C21H21N3O2S/c22-16-9-5-11-24(13-16)19-15(12-18-20(25)23-21(26)27-18)8-4-10-17(19)14-6-2-1-3-7-14/h1-4,6-8,10,12,16H,5,9,11,13,22H2,(H,23,25,26)/t16-/m1/s1
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n/an/a 0.400n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL




Bioorg Med Chem 25: 2657-2665 (2017)


Article DOI: 10.1016/j.bmc.2017.02.056
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))
BDBM50248903
PNG
(CHEMBL4060012)
PDB
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n/an/a 1.40n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL




Bioorg Med Chem 25: 2657-2665 (2017)


Article DOI: 10.1016/j.bmc.2017.02.056
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-3


(Homo sapiens (Human))
BDBM50387298
PNG
(CHEMBL2048872)
Show SMILES N[C@@H]1CCCN(C1)c1c(C=C2SC(O)=NC2=O)cccc1-c1ccccc1 |r,w:9.9,c:14|
Show InChI InChI=1S/C21H21N3O2S/c22-16-9-5-11-24(13-16)19-15(12-18-20(25)23-21(26)27-18)8-4-10-17(19)14-6-2-1-3-7-14/h1-4,6-8,10,12,16H,5,9,11,13,22H2,(H,23,25,26)/t16-/m1/s1
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n/an/a 1.90n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL




Bioorg Med Chem 25: 2657-2665 (2017)


Article DOI: 10.1016/j.bmc.2017.02.056
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))
BDBM50248920
PNG
(CHEMBL4079975)
PDB
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n/an/a 2.20n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL




Bioorg Med Chem 25: 2657-2665 (2017)


Article DOI: 10.1016/j.bmc.2017.02.056
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))
BDBM50248897
PNG
(CHEMBL4061984)
PDB
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n/an/a 2.40n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL




Bioorg Med Chem 25: 2657-2665 (2017)


Article DOI: 10.1016/j.bmc.2017.02.056
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))
BDBM50248893
PNG
(CHEMBL4104431)
PDB
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n/an/a 2.90n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL




Bioorg Med Chem 25: 2657-2665 (2017)


Article DOI: 10.1016/j.bmc.2017.02.056
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))
BDBM50248921
PNG
(CHEMBL4096030)
PDB
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n/an/a 3.60n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL




Bioorg Med Chem 25: 2657-2665 (2017)


Article DOI: 10.1016/j.bmc.2017.02.056
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))
BDBM50248898
PNG
(CHEMBL4083726)
PDB
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n/an/a 5n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL




Bioorg Med Chem 25: 2657-2665 (2017)


Article DOI: 10.1016/j.bmc.2017.02.056
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50436459
PNG
(CHEMBL2396661)
Show SMILES Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(c1)C(C)(C)C(F)(F)F |r|
Show InChI InChI=1S/C19H22F3N5O2S/c1-10-14(11-6-7-24-13(9-11)18(2,3)19(20,21)22)30-16(25-10)26-17(29)27-8-4-5-12(27)15(23)28/h6-7,9,12H,4-5,8H2,1-3H3,(H2,23,28)(H,25,26,29)/t12-/m0/s1
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UniChem
PDB
Article
PubMed
n/an/a 5n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL




Bioorg Med Chem 25: 2657-2665 (2017)


Article DOI: 10.1016/j.bmc.2017.02.056
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))
BDBM50387298
PNG
(CHEMBL2048872)
Show SMILES N[C@@H]1CCCN(C1)c1c(C=C2SC(O)=NC2=O)cccc1-c1ccccc1 |r,w:9.9,c:14|
Show InChI InChI=1S/C21H21N3O2S/c22-16-9-5-11-24(13-16)19-15(12-18-20(25)23-21(26)27-18)8-4-10-17(19)14-6-2-1-3-7-14/h1-4,6-8,10,12,16H,5,9,11,13,22H2,(H,23,25,26)/t16-/m1/s1
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PC sid
UniChem
Article
PubMed
n/an/a 5n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL




Bioorg Med Chem 25: 2657-2665 (2017)


Article DOI: 10.1016/j.bmc.2017.02.056
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))
BDBM50248863
PNG
(CHEMBL4087322)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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UniChem
Article
PubMed
n/an/a 6.70n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL




Bioorg Med Chem 25: 2657-2665 (2017)


Article DOI: 10.1016/j.bmc.2017.02.056
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))
BDBM50248904
PNG
(CHEMBL4069560)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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PC sid
UniChem
Article
PubMed
n/an/a 6.70n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL




Bioorg Med Chem 25: 2657-2665 (2017)


Article DOI: 10.1016/j.bmc.2017.02.056
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))
BDBM50248892
PNG
(CHEMBL4074078)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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UniChem
Article
PubMed
n/an/a 6.80n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL




Bioorg Med Chem 25: 2657-2665 (2017)


Article DOI: 10.1016/j.bmc.2017.02.056
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))
BDBM50364776
PNG
(CHEMBL1952141 | CHEMBL1952329)
Show SMILES CN1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1
Show InChI InChI=1S/C20H22F3N5O/c1-27-9-7-14(8-10-27)12-24-18-5-6-19-25-13-17(28(19)26-18)15-3-2-4-16(11-15)29-20(21,22)23/h2-6,11,13-14H,7-10,12H2,1H3,(H,24,26)
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 7n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL




Bioorg Med Chem 25: 2657-2665 (2017)


Article DOI: 10.1016/j.bmc.2017.02.056
More data for this
Ligand-Target Pair
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