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Compile Data Set for Download or QSAR

Found 2472 hits with Last Name = 'xue' and Initial = 'x'   
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
Small conductance calcium-activated potassium channel


(Rattus norvegicus-RAT-Rattus norvegicus (Rat))		BDBM392076
PNG
(US10301272, Example 7/9)
Show SMILES CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)N[C@H]2C[C@@H](C2)C(O)=O)c2ccccc12
Show InChI InChI=1S/C30H37N3O5S2/c1-30(2,3)33-40(37,38)25-14-13-23(21-11-7-8-12-22(21)25)26-24(15-18-9-5-4-6-10-18)32-28(39-26)27(34)31-20-16-19(17-20)29(35)36/h7-8,11-14,18-20,33H,4-6,9-10,15-17H2,1-3H3,(H,31,34)(H,35,36)/t19-,20-
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n/an/a 0.0120n/an/an/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Displacement of [125I]apamin from rat brain SkCa channel after 60 mins by scintillation counting analysis

Bioorg Med Chem Lett 28: 1446-1455 (2018)


BindingDB Entry DOI: 10.7270/Q27W6FPC
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM392076
PNG
(US10301272, Example 7/9)
Show SMILES CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)N[C@H]2C[C@@H](C2)C(O)=O)c2ccccc12
Show InChI InChI=1S/C30H37N3O5S2/c1-30(2,3)33-40(37,38)25-14-13-23(21-11-7-8-12-22(21)25)26-24(15-18-9-5-4-6-10-18)32-28(39-26)27(34)31-20-16-19(17-20)29(35)36/h7-8,11-14,18-20,33H,4-6,9-10,15-17H2,1-3H3,(H,31,34)(H,35,36)/t19-,20-
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n/an/a 0.0230n/an/an/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Displacement of [125I]-endothelin-1 from human recombinant ETA receptor after 120 mins by scintillation counting analysis

Bioorg Med Chem Lett 28: 1446-1455 (2018)


BindingDB Entry DOI: 10.7270/Q27W6FPC
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))		BDBM392076
PNG
(US10301272, Example 7/9)
Show SMILES CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)N[C@H]2C[C@@H](C2)C(O)=O)c2ccccc12
Show InChI InChI=1S/C30H37N3O5S2/c1-30(2,3)33-40(37,38)25-14-13-23(21-11-7-8-12-22(21)25)26-24(15-18-9-5-4-6-10-18)32-28(39-26)27(34)31-20-16-19(17-20)29(35)36/h7-8,11-14,18-20,33H,4-6,9-10,15-17H2,1-3H3,(H,31,34)(H,35,36)/t19-,20-
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n/an/a 0.0810n/an/an/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP-1alpha from human recombinant CCR1 receptor after 120 mins by scintillation counting analysis

Bioorg Med Chem Lett 28: 1446-1455 (2018)


BindingDB Entry DOI: 10.7270/Q27W6FPC
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))		BDBM392076
PNG
(US10301272, Example 7/9)
Show SMILES CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)N[C@H]2C[C@@H](C2)C(O)=O)c2ccccc12
Show InChI InChI=1S/C30H37N3O5S2/c1-30(2,3)33-40(37,38)25-14-13-23(21-11-7-8-12-22(21)25)26-24(15-18-9-5-4-6-10-18)32-28(39-26)27(34)31-20-16-19(17-20)29(35)36/h7-8,11-14,18-20,33H,4-6,9-10,15-17H2,1-3H3,(H,31,34)(H,35,36)/t19-,20-
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n/an/a 0.120n/an/an/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Displacement of [125I]CCK-8s from human recombinant CCK1 receptor after 60 mins by scintillation counting analysis

Bioorg Med Chem Lett 28: 1446-1455 (2018)


BindingDB Entry DOI: 10.7270/Q27W6FPC
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))		BDBM392076
PNG
(US10301272, Example 7/9)
Show SMILES CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)N[C@H]2C[C@@H](C2)C(O)=O)c2ccccc12
Show InChI InChI=1S/C30H37N3O5S2/c1-30(2,3)33-40(37,38)25-14-13-23(21-11-7-8-12-22(21)25)26-24(15-18-9-5-4-6-10-18)32-28(39-26)27(34)31-20-16-19(17-20)29(35)36/h7-8,11-14,18-20,33H,4-6,9-10,15-17H2,1-3H3,(H,31,34)(H,35,36)/t19-,20-
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n/an/a 0.130n/an/an/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Displacement of [125I]peptide YY from human Y1 receptor after 120 mins by scintillation counting analysis

Bioorg Med Chem Lett 28: 1446-1455 (2018)


BindingDB Entry DOI: 10.7270/Q27W6FPC
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM392076
PNG
(US10301272, Example 7/9)
Show SMILES CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)N[C@H]2C[C@@H](C2)C(O)=O)c2ccccc12
Show InChI InChI=1S/C30H37N3O5S2/c1-30(2,3)33-40(37,38)25-14-13-23(21-11-7-8-12-22(21)25)26-24(15-18-9-5-4-6-10-18)32-28(39-26)27(34)31-20-16-19(17-20)29(35)36/h7-8,11-14,18-20,33H,4-6,9-10,15-17H2,1-3H3,(H,31,34)(H,35,36)/t19-,20-
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n/an/a 0.170n/an/an/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human recombinant adenosine A3 receptor after 120 mins by scintillation counting analysis

Bioorg Med Chem Lett 28: 1446-1455 (2018)


BindingDB Entry DOI: 10.7270/Q27W6FPC
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))		BDBM392076
PNG
(US10301272, Example 7/9)
Show SMILES CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)N[C@H]2C[C@@H](C2)C(O)=O)c2ccccc12
Show InChI InChI=1S/C30H37N3O5S2/c1-30(2,3)33-40(37,38)25-14-13-23(21-11-7-8-12-22(21)25)26-24(15-18-9-5-4-6-10-18)32-28(39-26)27(34)31-20-16-19(17-20)29(35)36/h7-8,11-14,18-20,33H,4-6,9-10,15-17H2,1-3H3,(H,31,34)(H,35,36)/t19-,20-
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n/an/a 0.170n/an/an/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Displacement of [125I]NDP-alpha -MSH from human recombinant MT1 receptor after 240 mins by scintillation counting analysis

Bioorg Med Chem Lett 28: 1446-1455 (2018)


BindingDB Entry DOI: 10.7270/Q27W6FPC
More data for this
Ligand-Target Pair
Galanin receptor 2


(Homo sapiens (Human))		BDBM392076
PNG
(US10301272, Example 7/9)
Show SMILES CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)N[C@H]2C[C@@H](C2)C(O)=O)c2ccccc12
Show InChI InChI=1S/C30H37N3O5S2/c1-30(2,3)33-40(37,38)25-14-13-23(21-11-7-8-12-22(21)25)26-24(15-18-9-5-4-6-10-18)32-28(39-26)27(34)31-20-16-19(17-20)29(35)36/h7-8,11-14,18-20,33H,4-6,9-10,15-17H2,1-3H3,(H,31,34)(H,35,36)/t19-,20-
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n/an/a 0.190n/an/an/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Displacement of [125I]-endothelin-1 from human recombinant GAL2 receptor after 120 mins by scintillation counting analysis

Bioorg Med Chem Lett 28: 1446-1455 (2018)


BindingDB Entry DOI: 10.7270/Q27W6FPC
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))		BDBM392076
PNG
(US10301272, Example 7/9)
Show SMILES CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)N[C@H]2C[C@@H](C2)C(O)=O)c2ccccc12
Show InChI InChI=1S/C30H37N3O5S2/c1-30(2,3)33-40(37,38)25-14-13-23(21-11-7-8-12-22(21)25)26-24(15-18-9-5-4-6-10-18)32-28(39-26)27(34)31-20-16-19(17-20)29(35)36/h7-8,11-14,18-20,33H,4-6,9-10,15-17H2,1-3H3,(H,31,34)(H,35,36)/t19-,20-
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n/an/a 0.210n/an/an/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Displacement of [3H]-SCH 23390 from human recombinant dopamine D1 receptor after 60 mins by scintillation counting analysis

Bioorg Med Chem Lett 28: 1446-1455 (2018)


BindingDB Entry DOI: 10.7270/Q27W6FPC
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))		BDBM392076
PNG
(US10301272, Example 7/9)
Show SMILES CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)N[C@H]2C[C@@H](C2)C(O)=O)c2ccccc12
Show InChI InChI=1S/C30H37N3O5S2/c1-30(2,3)33-40(37,38)25-14-13-23(21-11-7-8-12-22(21)25)26-24(15-18-9-5-4-6-10-18)32-28(39-26)27(34)31-20-16-19(17-20)29(35)36/h7-8,11-14,18-20,33H,4-6,9-10,15-17H2,1-3H3,(H,31,34)(H,35,36)/t19-,20-
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n/an/a 0.210n/an/an/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Displacement of [125I]NDP-alpha -MSH from human recombinant MC4 receptor after 120 mins by scintillation counting analysis

Bioorg Med Chem Lett 28: 1446-1455 (2018)


BindingDB Entry DOI: 10.7270/Q27W6FPC
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM392076
PNG
(US10301272, Example 7/9)
Show SMILES CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)N[C@H]2C[C@@H](C2)C(O)=O)c2ccccc12
Show InChI InChI=1S/C30H37N3O5S2/c1-30(2,3)33-40(37,38)25-14-13-23(21-11-7-8-12-22(21)25)26-24(15-18-9-5-4-6-10-18)32-28(39-26)27(34)31-20-16-19(17-20)29(35)36/h7-8,11-14,18-20,33H,4-6,9-10,15-17H2,1-3H3,(H,31,34)(H,35,36)/t19-,20-
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n/an/a 0.240n/an/an/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Displacement of [125I]IL-8 from human recombinant CXCR2 receptor after 60 mins by scintillation counting analysis

Bioorg Med Chem Lett 28: 1446-1455 (2018)


BindingDB Entry DOI: 10.7270/Q27W6FPC
More data for this
Ligand-Target Pair
Alpha-1 Adrenergic Receptor/ adrenergic receptor/ adrenergic receptor


(Rattus norvegicus (rat)-Rattus norvegicus (Rat))		BDBM392076
PNG
(US10301272, Example 7/9)
Show SMILES CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)N[C@H]2C[C@@H](C2)C(O)=O)c2ccccc12
Show InChI InChI=1S/C30H37N3O5S2/c1-30(2,3)33-40(37,38)25-14-13-23(21-11-7-8-12-22(21)25)26-24(15-18-9-5-4-6-10-18)32-28(39-26)27(34)31-20-16-19(17-20)29(35)36/h7-8,11-14,18-20,33H,4-6,9-10,15-17H2,1-3H3,(H,31,34)(H,35,36)/t19-,20-
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n/an/a 0.25n/an/an/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Displacement of [3H]-prazosin from rat alpha1 adrenoceptor after 60 mins by scintillation counting analysis

Bioorg Med Chem Lett 28: 1446-1455 (2018)


BindingDB Entry DOI: 10.7270/Q27W6FPC
More data for this
Ligand-Target Pair
Dopamine receptor D2L/neurotensin receptor NTS1


(Homo sapiens (Human))		BDBM392076
PNG
(US10301272, Example 7/9)
Show SMILES CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)N[C@H]2C[C@@H](C2)C(O)=O)c2ccccc12
Show InChI InChI=1S/C30H37N3O5S2/c1-30(2,3)33-40(37,38)25-14-13-23(21-11-7-8-12-22(21)25)26-24(15-18-9-5-4-6-10-18)32-28(39-26)27(34)31-20-16-19(17-20)29(35)36/h7-8,11-14,18-20,33H,4-6,9-10,15-17H2,1-3H3,(H,31,34)(H,35,36)/t19-,20-
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n/an/a 0.25n/an/an/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Displacement of [125I]Tyr3-neurotensin from human recombinant NTS1 receptor after 120 mins by scintillation counting analysis

Bioorg Med Chem Lett 28: 1446-1455 (2018)


BindingDB Entry DOI: 10.7270/Q27W6FPC
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 2


(Homo sapiens (Human))		BDBM392076
PNG
(US10301272, Example 7/9)
Show SMILES CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)N[C@H]2C[C@@H](C2)C(O)=O)c2ccccc12
Show InChI InChI=1S/C30H37N3O5S2/c1-30(2,3)33-40(37,38)25-14-13-23(21-11-7-8-12-22(21)25)26-24(15-18-9-5-4-6-10-18)32-28(39-26)27(34)31-20-16-19(17-20)29(35)36/h7-8,11-14,18-20,33H,4-6,9-10,15-17H2,1-3H3,(H,31,34)(H,35,36)/t19-,20-
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n/an/a 0.280n/an/an/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Displacement of [125I]peptide YY from human Y2 receptor after 120 mins by scintillation counting analysis

Bioorg Med Chem Lett 28: 1446-1455 (2018)


BindingDB Entry DOI: 10.7270/Q27W6FPC
More data for this
Ligand-Target Pair
Leukotriene A4 hydrolase


(Homo sapiens (Human))		BDBM50402386
PNG
(CHEMBL2207747)
Show SMILES CC(=O)NC1CC2CCC(C1)N2CCc1ccc(Oc2nc3ncccc3s2)cc1
Show InChI InChI=1S/C23H26N4O2S/c1-15(28)25-17-13-18-6-7-19(14-17)27(18)12-10-16-4-8-20(9-5-16)29-23-26-22-21(30-23)3-2-11-24-22/h2-5,8-9,11,17-19H,6-7,10,12-14H2,1H3,(H,25,28)
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Article
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n/an/a 0.300n/an/an/an/an/an/a



Janssen Research and Development LLC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant LTA4 hydrolase expressed in SF9 cells using LTA4 as substrate assessed as LTB4 production incubated for 10 mins prior...

Bioorg Med Chem Lett 22: 7504-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.036
BindingDB Entry DOI: 10.7270/Q2ZG6TDQ
More data for this
Ligand-Target Pair
Somatostatin receptor


(Mus musculus-MOUSE)		BDBM392076
PNG
(US10301272, Example 7/9)
Show SMILES CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)N[C@H]2C[C@@H](C2)C(O)=O)c2ccccc12
Show InChI InChI=1S/C30H37N3O5S2/c1-30(2,3)33-40(37,38)25-14-13-23(21-11-7-8-12-22(21)25)26-24(15-18-9-5-4-6-10-18)32-28(39-26)27(34)31-20-16-19(17-20)29(35)36/h7-8,11-14,18-20,33H,4-6,9-10,15-17H2,1-3H3,(H,31,34)(H,35,36)/t19-,20-
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n/an/a 0.310n/an/an/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Displacement of [125I]Tyr11-somatostatin-14 from mouse SST receptor after 60 mins by scintillation counting analysis

Bioorg Med Chem Lett 28: 1446-1455 (2018)


BindingDB Entry DOI: 10.7270/Q27W6FPC
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))		BDBM392066
PNG
(US10301272, Example 6/64)
Show SMILES CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)NCC(C)(C)C(N)=O)c2ccccc12
Show InChI InChI=1S/C30H40N4O4S2/c1-29(2,3)34-40(37,38)24-16-15-22(20-13-9-10-14-21(20)24)25-23(17-19-11-7-6-8-12-19)33-27(39-25)26(35)32-18-30(4,5)28(31)36/h9-10,13-16,19,34H,6-8,11-12,17-18H2,1-5H3,(H2,31,36)(H,32,35)
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n/an/a 0.370n/an/an/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inverse agonist activity at human GAL4 DBD-fused RORgammat LBD (237 to 497 residues) expressed in HEK293T cells assessed as reduction in ROR mediated...

Bioorg Med Chem Lett 28: 1446-1455 (2018)


BindingDB Entry DOI: 10.7270/Q27W6FPC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))		BDBM392076
PNG
(US10301272, Example 7/9)
Show SMILES CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)N[C@H]2C[C@@H](C2)C(O)=O)c2ccccc12
Show InChI InChI=1S/C30H37N3O5S2/c1-30(2,3)33-40(37,38)25-14-13-23(21-11-7-8-12-22(21)25)26-24(15-18-9-5-4-6-10-18)32-28(39-26)27(34)31-20-16-19(17-20)29(35)36/h7-8,11-14,18-20,33H,4-6,9-10,15-17H2,1-3H3,(H,31,34)(H,35,36)/t19-,20-
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Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human recombinant 5-HT7 receptor after 120 mins by scintillation counting analysis

Bioorg Med Chem Lett 28: 1446-1455 (2018)


BindingDB Entry DOI: 10.7270/Q27W6FPC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM392076
PNG
(US10301272, Example 7/9)
Show SMILES CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)N[C@H]2C[C@@H](C2)C(O)=O)c2ccccc12
Show InChI InChI=1S/C30H37N3O5S2/c1-30(2,3)33-40(37,38)25-14-13-23(21-11-7-8-12-22(21)25)26-24(15-18-9-5-4-6-10-18)32-28(39-26)27(34)31-20-16-19(17-20)29(35)36/h7-8,11-14,18-20,33H,4-6,9-10,15-17H2,1-3H3,(H,31,34)(H,35,36)/t19-,20-
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Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from recombinant human 5-HT1A receptor after 60 mins by scintillation counting analysis

Bioorg Med Chem Lett 28: 1446-1455 (2018)


BindingDB Entry DOI: 10.7270/Q27W6FPC
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))		BDBM392076
PNG
(US10301272, Example 7/9)
Show SMILES CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)N[C@H]2C[C@@H](C2)C(O)=O)c2ccccc12
Show InChI InChI=1S/C30H37N3O5S2/c1-30(2,3)33-40(37,38)25-14-13-23(21-11-7-8-12-22(21)25)26-24(15-18-9-5-4-6-10-18)32-28(39-26)27(34)31-20-16-19(17-20)29(35)36/h7-8,11-14,18-20,33H,4-6,9-10,15-17H2,1-3H3,(H,31,34)(H,35,36)/t19-,20-
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Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Displacement of [125I][Sar1,Ile8]-AT-II from human recombinant AT1 receptor after 120 mins by scintillation counting analysis

Bioorg Med Chem Lett 28: 1446-1455 (2018)


BindingDB Entry DOI: 10.7270/Q27W6FPC
More data for this
Ligand-Target Pair
VIPR1


(Homo sapiens (Human))		BDBM392076
PNG
(US10301272, Example 7/9)
Show SMILES CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)N[C@H]2C[C@@H](C2)C(O)=O)c2ccccc12
Show InChI InChI=1S/C30H37N3O5S2/c1-30(2,3)33-40(37,38)25-14-13-23(21-11-7-8-12-22(21)25)26-24(15-18-9-5-4-6-10-18)32-28(39-26)27(34)31-20-16-19(17-20)29(35)36/h7-8,11-14,18-20,33H,4-6,9-10,15-17H2,1-3H3,(H,31,34)(H,35,36)/t19-,20-
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Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Displacement of [125I]VIP from human recombinant VPAC1 receptor after 60 mins by scintillation counting analysis

Bioorg Med Chem Lett 28: 1446-1455 (2018)


BindingDB Entry DOI: 10.7270/Q27W6FPC
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM392076
PNG
(US10301272, Example 7/9)
Show SMILES CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)N[C@H]2C[C@@H](C2)C(O)=O)c2ccccc12
Show InChI InChI=1S/C30H37N3O5S2/c1-30(2,3)33-40(37,38)25-14-13-23(21-11-7-8-12-22(21)25)26-24(15-18-9-5-4-6-10-18)32-28(39-26)27(34)31-20-16-19(17-20)29(35)36/h7-8,11-14,18-20,33H,4-6,9-10,15-17H2,1-3H3,(H,31,34)(H,35,36)/t19-,20-
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Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Displacement of [3H]-DPCPX from human recombinant adenosine A1 receptor after 60 mins by scintillation counting analysis

Bioorg Med Chem Lett 28: 1446-1455 (2018)


BindingDB Entry DOI: 10.7270/Q27W6FPC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM392076
PNG
(US10301272, Example 7/9)
Show SMILES CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)N[C@H]2C[C@@H](C2)C(O)=O)c2ccccc12
Show InChI InChI=1S/C30H37N3O5S2/c1-30(2,3)33-40(37,38)25-14-13-23(21-11-7-8-12-22(21)25)26-24(15-18-9-5-4-6-10-18)32-28(39-26)27(34)31-20-16-19(17-20)29(35)36/h7-8,11-14,18-20,33H,4-6,9-10,15-17H2,1-3H3,(H,31,34)(H,35,36)/t19-,20-
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Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin human recombinant 5-HT2A receptor after 60 mins by scintillation counting analysis

Bioorg Med Chem Lett 28: 1446-1455 (2018)


BindingDB Entry DOI: 10.7270/Q27W6FPC
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))		BDBM392013
PNG
(US10301272, Example 6/11)
Show SMILES CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)NC2CCOCC2)c2ccccc12
Show InChI InChI=1S/C30H39N3O4S2/c1-30(2,3)33-39(35,36)26-14-13-24(22-11-7-8-12-23(22)26)27-25(19-20-9-5-4-6-10-20)32-29(38-27)28(34)31-21-15-17-37-18-16-21/h7-8,11-14,20-21,33H,4-6,9-10,15-19H2,1-3H3,(H,31,34)
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Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inverse agonist activity at human GAL4 DBD-fused RORgammat LBD (237 to 497 residues) expressed in HEK293T cells assessed as reduction in ROR mediated...

Bioorg Med Chem Lett 28: 1446-1455 (2018)


BindingDB Entry DOI: 10.7270/Q27W6FPC
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))		BDBM392136
PNG
(US10301272, Example 14/6)
Show SMILES CCC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)N[C@H]2C[C@@H](C2)C(O)=O)c2ccccc12
Show InChI InChI=1S/C31H39N3O5S2/c1-4-31(2,3)34-41(38,39)26-15-14-24(22-12-8-9-13-23(22)26)27-25(16-19-10-6-5-7-11-19)33-29(40-27)28(35)32-21-17-20(18-21)30(36)37/h8-9,12-15,19-21,34H,4-7,10-11,16-18H2,1-3H3,(H,32,35)(H,36,37)/t20-,21-
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Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inverse agonist activity at human GAL4 DBD-fused RORgammat LBD (237 to 497 residues) expressed in HEK293T cells assessed as reduction in ROR mediated...

Bioorg Med Chem Lett 28: 1446-1455 (2018)


BindingDB Entry DOI: 10.7270/Q27W6FPC
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1 and M3


(Homo sapiens (Human))		BDBM392076
PNG
(US10301272, Example 7/9)
Show SMILES CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)N[C@H]2C[C@@H](C2)C(O)=O)c2ccccc12
Show InChI InChI=1S/C30H37N3O5S2/c1-30(2,3)33-40(37,38)25-14-13-23(21-11-7-8-12-22(21)25)26-24(15-18-9-5-4-6-10-18)32-28(39-26)27(34)31-20-16-19(17-20)29(35)36/h7-8,11-14,18-20,33H,4-6,9-10,15-17H2,1-3H3,(H,31,34)(H,35,36)/t19-,20-
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Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Displacement of [3H]4-DAMP from human recombinant M3 receptor after 60 mins by scintillation counting analysis

Bioorg Med Chem Lett 28: 1446-1455 (2018)


BindingDB Entry DOI: 10.7270/Q27W6FPC
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))		BDBM392076
PNG
(US10301272, Example 7/9)
Show SMILES CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)N[C@H]2C[C@@H](C2)C(O)=O)c2ccccc12
Show InChI InChI=1S/C30H37N3O5S2/c1-30(2,3)33-40(37,38)25-14-13-23(21-11-7-8-12-22(21)25)26-24(15-18-9-5-4-6-10-18)32-28(39-26)27(34)31-20-16-19(17-20)29(35)36/h7-8,11-14,18-20,33H,4-6,9-10,15-17H2,1-3H3,(H,31,34)(H,35,36)/t19-,20-
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Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inverse agonist activity at human GAL4 DBD-fused RORgammat LBD (237 to 497 residues) expressed in HEK293T cells assessed as reduction in ROR mediated...

Bioorg Med Chem Lett 28: 1446-1455 (2018)


BindingDB Entry DOI: 10.7270/Q27W6FPC
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))		BDBM392076
PNG
(US10301272, Example 7/9)
Show SMILES CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)N[C@H]2C[C@@H](C2)C(O)=O)c2ccccc12
Show InChI InChI=1S/C30H37N3O5S2/c1-30(2,3)33-40(37,38)25-14-13-23(21-11-7-8-12-22(21)25)26-24(15-18-9-5-4-6-10-18)32-28(39-26)27(34)31-20-16-19(17-20)29(35)36/h7-8,11-14,18-20,33H,4-6,9-10,15-17H2,1-3H3,(H,31,34)(H,35,36)/t19-,20-
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Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Displacement of [3H]nociceptin from human recombinant NOP receptor after 60 mins by scintillation counting analysis

Bioorg Med Chem Lett 28: 1446-1455 (2018)


BindingDB Entry DOI: 10.7270/Q27W6FPC
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))		BDBM50271670
PNG
(CHEMBL4126317)
Show SMILES C[C@H](NS(=O)(=O)c1ccc(-c2sc(nc2Cc2ccc(F)cc2)C(=O)NCC(C)(C)O)c(Cl)c1Cl)C(F)(F)F
Show InChI InChI=1S/C24H23Cl2F4N3O4S2/c1-12(24(28,29)30)33-39(36,37)17-9-8-15(18(25)19(17)26)20-16(10-13-4-6-14(27)7-5-13)32-22(38-20)21(34)31-11-23(2,3)35/h4-9,12,33,35H,10-11H2,1-3H3,(H,31,34)/t12-/m0/s1
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Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inverse agonist activity at human GAL4 DBD-fused RORgammat LBD (237 to 497 residues) expressed in HEK293T cells assessed as reduction in ROR mediated...

Bioorg Med Chem Lett 28: 1446-1455 (2018)


BindingDB Entry DOI: 10.7270/Q27W6FPC
More data for this
Ligand-Target Pair
Leukotriene A4 hydrolase


(Homo sapiens (Human))		BDBM50402382
PNG
(CHEMBL2207751)
Show SMILES CC(=O)NC1CC2CCC(C1)N2Cc1ccc(Oc2nc3ncccc3s2)cc1
Show InChI InChI=1S/C22H24N4O2S/c1-14(27)24-16-11-17-6-7-18(12-16)26(17)13-15-4-8-19(9-5-15)28-22-25-21-20(29-22)3-2-10-23-21/h2-5,8-10,16-18H,6-7,11-13H2,1H3,(H,24,27)
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Janssen Research and Development LLC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant LTA4 hydrolase expressed in SF9 cells using LTA4 as substrate assessed as LTB4 production incubated for 10 mins prior...

Bioorg Med Chem Lett 22: 7504-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.036
BindingDB Entry DOI: 10.7270/Q2ZG6TDQ
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM392076
PNG
(US10301272, Example 7/9)
Show SMILES CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)N[C@H]2C[C@@H](C2)C(O)=O)c2ccccc12
Show InChI InChI=1S/C30H37N3O5S2/c1-30(2,3)33-40(37,38)25-14-13-23(21-11-7-8-12-22(21)25)26-24(15-18-9-5-4-6-10-18)32-28(39-26)27(34)31-20-16-19(17-20)29(35)36/h7-8,11-14,18-20,33H,4-6,9-10,15-17H2,1-3H3,(H,31,34)(H,35,36)/t19-,20-
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Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from human recombinant V1a receptor after 60 mins by scintillation counting analysis

Bioorg Med Chem Lett 28: 1446-1455 (2018)


BindingDB Entry DOI: 10.7270/Q27W6FPC
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM392076
PNG
(US10301272, Example 7/9)
Show SMILES CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)N[C@H]2C[C@@H](C2)C(O)=O)c2ccccc12
Show InChI InChI=1S/C30H37N3O5S2/c1-30(2,3)33-40(37,38)25-14-13-23(21-11-7-8-12-22(21)25)26-24(15-18-9-5-4-6-10-18)32-28(39-26)27(34)31-20-16-19(17-20)29(35)36/h7-8,11-14,18-20,33H,4-6,9-10,15-17H2,1-3H3,(H,31,34)(H,35,36)/t19-,20-
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Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Displacement of [3H]U69593 from human kappa receptor after 60 mins by scintillation counting analysis

Bioorg Med Chem Lett 28: 1446-1455 (2018)


BindingDB Entry DOI: 10.7270/Q27W6FPC
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))		BDBM50044179
PNG
(CHEMBL3314002 | US10301272, Example 7/4)
Show SMILES CCC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)N[C@H]2C[C@@H](C2)C(O)=O)c(Cl)c1C
Show InChI InChI=1S/C28H38ClN3O5S2/c1-5-28(3,4)32-39(36,37)22-12-11-20(23(29)16(22)2)24-21(13-17-9-7-6-8-10-17)31-26(38-24)25(33)30-19-14-18(15-19)27(34)35/h11-12,17-19,32H,5-10,13-15H2,1-4H3,(H,30,33)(H,34,35)/t18-,19-
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Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inverse agonist activity at human GAL4 DBD-fused RORgammat LBD (237 to 497 residues) expressed in HEK293T cells assessed as reduction in ROR mediated...

Bioorg Med Chem Lett 28: 1446-1455 (2018)


BindingDB Entry DOI: 10.7270/Q27W6FPC
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM392076
PNG
(US10301272, Example 7/9)
Show SMILES CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)N[C@H]2C[C@@H](C2)C(O)=O)c2ccccc12
Show InChI InChI=1S/C30H37N3O5S2/c1-30(2,3)33-40(37,38)25-14-13-23(21-11-7-8-12-22(21)25)26-24(15-18-9-5-4-6-10-18)32-28(39-26)27(34)31-20-16-19(17-20)29(35)36/h7-8,11-14,18-20,33H,4-6,9-10,15-17H2,1-3H3,(H,31,34)(H,35,36)/t19-,20-
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Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from human recombinant mu receptor after 120 mins by scintillation counting analysis

Bioorg Med Chem Lett 28: 1446-1455 (2018)


BindingDB Entry DOI: 10.7270/Q27W6FPC
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))		BDBM392102
PNG
(US10301272, Example 8/7)
Show SMILES C[C@H](NC(=O)c1cc(cc(c1)C1(C)CC1)-c1sc(nc1CC1CCCCC1)C(=O)N[C@H]1C[C@@H](C1)C(O)=O)C(F)(F)F
Show InChI InChI=1S/C30H36F3N3O4S/c1-16(30(31,32)33)34-25(37)19-11-18(12-21(13-19)29(2)8-9-29)24-23(10-17-6-4-3-5-7-17)36-27(41-24)26(38)35-22-14-20(15-22)28(39)40/h11-13,16-17,20,22H,3-10,14-15H2,1-2H3,(H,34,37)(H,35,38)(H,39,40)/t16-,20-,22-/m0/s1
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Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inverse agonist activity at human GAL4 DBD-fused RORgammat LBD (237 to 497 residues) expressed in HEK293T cells assessed as reduction in ROR mediated...

Bioorg Med Chem Lett 28: 1446-1455 (2018)


BindingDB Entry DOI: 10.7270/Q27W6FPC
More data for this
Ligand-Target Pair
Neurokinin 2 receptor


(Homo sapiens (Human))		BDBM392076
PNG
(US10301272, Example 7/9)
Show SMILES CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)N[C@H]2C[C@@H](C2)C(O)=O)c2ccccc12
Show InChI InChI=1S/C30H37N3O5S2/c1-30(2,3)33-40(37,38)25-14-13-23(21-11-7-8-12-22(21)25)26-24(15-18-9-5-4-6-10-18)32-28(39-26)27(34)31-20-16-19(17-20)29(35)36/h7-8,11-14,18-20,33H,4-6,9-10,15-17H2,1-3H3,(H,31,34)(H,35,36)/t19-,20-
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Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Displacement of [125I]NKA from human recombinant NK2 receptor after 60 mins by scintillation counting analysis

Bioorg Med Chem Lett 28: 1446-1455 (2018)


BindingDB Entry DOI: 10.7270/Q27W6FPC
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))		BDBM50271669
PNG
(CHEMBL4127932)
Show SMILES C[C@H](NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCC2)C(=O)N2CC3(C2)CS(=O)(=O)C3)c(Cl)c1Cl)C(F)(F)F
Show InChI InChI=1S/C23H24Cl2F3N3O5S3/c1-12(23(26,27)28)30-39(35,36)16-6-5-14(17(24)18(16)25)19-15(7-13-3-2-4-13)29-20(37-19)21(32)31-8-22(9-31)10-38(33,34)11-22/h5-6,12-13,30H,2-4,7-11H2,1H3/t12-/m0/s1
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n/an/a 1.30n/an/an/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inverse agonist activity at human GAL4 DBD-fused RORgammat LBD (237 to 497 residues) expressed in HEK293T cells assessed as reduction in ROR mediated...

Bioorg Med Chem Lett 28: 1446-1455 (2018)


BindingDB Entry DOI: 10.7270/Q27W6FPC
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))		BDBM392075
PNG
(US10301272, Example 7/8)
Show SMILES CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)N[C@H]2C[C@@H](C2)C(O)=O)c2CCCCc12
Show InChI InChI=1S/C30H41N3O5S2/c1-30(2,3)33-40(37,38)25-14-13-23(21-11-7-8-12-22(21)25)26-24(15-18-9-5-4-6-10-18)32-28(39-26)27(34)31-20-16-19(17-20)29(35)36/h13-14,18-20,33H,4-12,15-17H2,1-3H3,(H,31,34)(H,35,36)/t19-,20-
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n/an/a 1.40n/an/an/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inverse agonist activity at human GAL4 DBD-fused RORgammat LBD (237 to 497 residues) expressed in HEK293T cells assessed as reduction in ROR mediated...

Bioorg Med Chem Lett 28: 1446-1455 (2018)


BindingDB Entry DOI: 10.7270/Q27W6FPC
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))		BDBM392168
PNG
(US10301272, Example 20 | trans-3-(4-(Cyclohexylmet...)
Show SMILES CC(C)(CCF)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)N[C@H]2C[C@@H](C2)C(O)=O)c2ccccc12
Show InChI InChI=1S/C31H38FN3O5S2/c1-31(2,14-15-32)35-42(39,40)26-13-12-24(22-10-6-7-11-23(22)26)27-25(16-19-8-4-3-5-9-19)34-29(41-27)28(36)33-21-17-20(18-21)30(37)38/h6-7,10-13,19-21,35H,3-5,8-9,14-18H2,1-2H3,(H,33,36)(H,37,38)/t20-,21-
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Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inverse agonist activity at human GAL4 DBD-fused RORgammat LBD (237 to 497 residues) expressed in HEK293T cells assessed as reduction in ROR mediated...

Bioorg Med Chem Lett 28: 1446-1455 (2018)


BindingDB Entry DOI: 10.7270/Q27W6FPC
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))		BDBM392138
PNG
(US10301272, Example 15 | US10301272, Example 16)
Show SMILES CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)NC2CS(=O)(=O)C2)c2ccccc12
Show InChI InChI=1S/C28H35N3O5S3/c1-28(2,3)31-39(35,36)24-14-13-22(20-11-7-8-12-21(20)24)25-23(15-18-9-5-4-6-10-18)30-27(37-25)26(32)29-19-16-38(33,34)17-19/h7-8,11-14,18-19,31H,4-6,9-10,15-17H2,1-3H3,(H,29,32)
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Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inverse agonist activity at human GAL4 DBD-fused RORgammat LBD (237 to 497 residues) expressed in HEK293T cells assessed as reduction in ROR mediated...

Bioorg Med Chem Lett 28: 1446-1455 (2018)


BindingDB Entry DOI: 10.7270/Q27W6FPC
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))		BDBM285736
PNG
(US10080744, Example 3/4)
Show SMILES CC[C@H](NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCC2)-c2nnc(CC(C)(C)C(O)=O)o2)c(Cl)c1Cl)C(F)(F)F
Show InChI InChI=1S/C25H27Cl2F3N4O5S2/c1-4-16(25(28,29)30)34-41(37,38)15-9-8-13(18(26)19(15)27)20-14(10-12-6-5-7-12)31-22(40-20)21-33-32-17(39-21)11-24(2,3)23(35)36/h8-9,12,16,34H,4-7,10-11H2,1-3H3,(H,35,36)/t16-/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent


Assay Description
Cells used in this assay were transiently co-transfected with three different plasmids, one expressing the GAL4-DNA binding domain (DBD)-RORγt f...

US Patent US10080744 (2018)


BindingDB Entry DOI: 10.7270/Q21J9CVM
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))		BDBM392074
PNG
(US10301272, Example 7/7)
Show SMILES CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)N[C@H]2C[C@@H](C2)C(O)=O)c(Cl)c1Cl
Show InChI InChI=1S/C26H33Cl2N3O5S2/c1-26(2,3)31-38(35,36)19-10-9-17(20(27)21(19)28)22-18(11-14-7-5-4-6-8-14)30-24(37-22)23(32)29-16-12-15(13-16)25(33)34/h9-10,14-16,31H,4-8,11-13H2,1-3H3,(H,29,32)(H,33,34)/t15-,16-
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Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inverse agonist activity at human GAL4 DBD-fused RORgammat LBD (237 to 497 residues) expressed in HEK293T cells assessed as reduction in ROR mediated...

Bioorg Med Chem Lett 28: 1446-1455 (2018)


BindingDB Entry DOI: 10.7270/Q27W6FPC
More data for this
Ligand-Target Pair
Leukotriene A4 hydrolase


(Homo sapiens (Human))		BDBM50425166
PNG
(CHEMBL2313573)
Show SMILES CC(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1coc2cc(Oc3nc4ncccc4s3)ccc12
Show InChI InChI=1S/C24H24N4O3S/c1-14(29)26-16-9-17-4-5-18(10-16)28(17)12-15-13-30-21-11-19(6-7-20(15)21)31-24-27-23-22(32-24)3-2-8-25-23/h2-3,6-8,11,13,16-18H,4-5,9-10,12H2,1H3,(H,26,29)/t16-,17+,18-
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n/an/a 1.60n/an/an/an/an/an/a



Janssen Research and Development LLC

Curated by ChEMBL


Assay Description
Inhibition of recombinant human LTA4H expressed in Sf9 cells using LTA4 as substrate incubated for 10 mins prior to substrate addition measured after...

Bioorg Med Chem Lett 23: 811-5 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.074
BindingDB Entry DOI: 10.7270/Q27H1KW1
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))		BDBM392012
PNG
(US10301272, Example 6/10)
Show SMILES CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)N2CC(C2)C(C)(C)C(O)=O)c2ccccc12
Show InChI InChI=1S/C32H41N3O5S2/c1-31(2,3)34-42(39,40)26-16-15-24(22-13-9-10-14-23(22)26)27-25(17-20-11-7-6-8-12-20)33-28(41-27)29(36)35-18-21(19-35)32(4,5)30(37)38/h9-10,13-16,20-21,34H,6-8,11-12,17-19H2,1-5H3,(H,37,38)
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n/an/a 1.60n/an/an/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inverse agonist activity at human GAL4 DBD-fused RORgammat LBD (237 to 497 residues) expressed in HEK293T cells assessed as reduction in ROR mediated...

Bioorg Med Chem Lett 28: 1446-1455 (2018)


BindingDB Entry DOI: 10.7270/Q27W6FPC
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))		BDBM392076
PNG
(US10301272, Example 7/9)
Show SMILES CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)N[C@H]2C[C@@H](C2)C(O)=O)c2ccccc12
Show InChI InChI=1S/C30H37N3O5S2/c1-30(2,3)33-40(37,38)25-14-13-23(21-11-7-8-12-22(21)25)26-24(15-18-9-5-4-6-10-18)32-28(39-26)27(34)31-20-16-19(17-20)29(35)36/h7-8,11-14,18-20,33H,4-6,9-10,15-17H2,1-3H3,(H,31,34)(H,35,36)/t19-,20-
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n/an/a 1.70n/an/an/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Displacement of [3H]pyrilamine from human recombinant histamine H1 receptor after 60 mins by scintillation counting analysis

Bioorg Med Chem Lett 28: 1446-1455 (2018)


BindingDB Entry DOI: 10.7270/Q27W6FPC
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM392076
PNG
(US10301272, Example 7/9)
Show SMILES CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)N[C@H]2C[C@@H](C2)C(O)=O)c2ccccc12
Show InChI InChI=1S/C30H37N3O5S2/c1-30(2,3)33-40(37,38)25-14-13-23(21-11-7-8-12-22(21)25)26-24(15-18-9-5-4-6-10-18)32-28(39-26)27(34)31-20-16-19(17-20)29(35)36/h7-8,11-14,18-20,33H,4-6,9-10,15-17H2,1-3H3,(H,31,34)(H,35,36)/t19-,20-
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Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Displacement of [3H]-imipramine from recombinant human 5-HT transporter after 60 mins by scintillation counting relative to control

Bioorg Med Chem Lett 28: 1446-1455 (2018)


BindingDB Entry DOI: 10.7270/Q27W6FPC
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))		BDBM50271671
PNG
(CHEMBL4127282)
Show SMILES C[C@H](NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)N[C@H]2C[C@@H](C2)C(O)=O)c2ccccc12)C(F)(F)F
Show InChI InChI=1S/C29H32F3N3O5S2/c1-16(29(30,31)32)35-42(39,40)24-12-11-22(20-9-5-6-10-21(20)24)25-23(13-17-7-3-2-4-8-17)34-27(41-25)26(36)33-19-14-18(15-19)28(37)38/h5-6,9-12,16-19,35H,2-4,7-8,13-15H2,1H3,(H,33,36)(H,37,38)/t16-,18-,19-/m0/s1
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n/an/a 1.80n/an/an/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inverse agonist activity at human GAL4 DBD-fused RORgammat LBD (237 to 497 residues) expressed in HEK293T cells assessed as reduction in ROR mediated...

Bioorg Med Chem Lett 28: 1446-1455 (2018)


BindingDB Entry DOI: 10.7270/Q27W6FPC
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))		BDBM392076
PNG
(US10301272, Example 7/9)
Show SMILES CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)N[C@H]2C[C@@H](C2)C(O)=O)c2ccccc12
Show InChI InChI=1S/C30H37N3O5S2/c1-30(2,3)33-40(37,38)25-14-13-23(21-11-7-8-12-22(21)25)26-24(15-18-9-5-4-6-10-18)32-28(39-26)27(34)31-20-16-19(17-20)29(35)36/h7-8,11-14,18-20,33H,4-6,9-10,15-17H2,1-3H3,(H,31,34)(H,35,36)/t19-,20-
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Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Displacement of [3H]7-OH-DPAT from human recombinant dopamine D2S receptor after 60 mins by scintillation counting analysis

Bioorg Med Chem Lett 28: 1446-1455 (2018)


BindingDB Entry DOI: 10.7270/Q27W6FPC
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))		BDBM50271677
PNG
(CHEMBL4130294)
Show SMILES CCS(=O)(=O)c1ccc(CNC(=O)c2nc(CC3CCCCC3)c(s2)-c2ccc(c3ccccc23)S(=O)(=O)NC(C)(C)C)cc1
Show InChI InChI=1S/C34H41N3O5S3/c1-5-44(39,40)25-17-15-24(16-18-25)22-35-32(38)33-36-29(21-23-11-7-6-8-12-23)31(43-33)28-19-20-30(27-14-10-9-13-26(27)28)45(41,42)37-34(2,3)4/h9-10,13-20,23,37H,5-8,11-12,21-22H2,1-4H3,(H,35,38)
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Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inverse agonist activity at human GAL4 DBD-fused RORgammat LBD (237 to 497 residues) expressed in HEK293T cells assessed as reduction in ROR mediated...

Bioorg Med Chem Lett 28: 1446-1455 (2018)


BindingDB Entry DOI: 10.7270/Q27W6FPC
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))		BDBM392144
PNG
(US10301272, Example 15/6)
Show SMILES CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)N2CC3(C2)CS(=O)(=O)C3)c(Cl)c1Cl
Show InChI InChI=1S/C26H33Cl2N3O5S3/c1-25(2,3)30-39(35,36)19-10-9-17(20(27)21(19)28)22-18(11-16-7-5-4-6-8-16)29-23(37-22)24(32)31-12-26(13-31)14-38(33,34)15-26/h9-10,16,30H,4-8,11-15H2,1-3H3
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n/an/a 1.90n/an/an/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inverse agonist activity at human GAL4 DBD-fused RORgammat LBD (237 to 497 residues) expressed in HEK293T cells assessed as reduction in ROR mediated...

Bioorg Med Chem Lett 28: 1446-1455 (2018)


BindingDB Entry DOI: 10.7270/Q27W6FPC
More data for this
Ligand-Target Pair
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