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30 similar compounds to monomer 50100531

Compile data set for download or QSAR
Wt: 667.2
BDBM50122242
Wt: 387.3
BDBM50100521
Wt: 471.4
BDBM50100535
Wt: 345.4
BDBM50100537
Wt: 520.6
BDBM50100544
Wt: 371.3
BDBM50100519
Wt: 391.4
BDBM50100525
Purchase
Wt: 472.6
BDBM50100548
Wt: 415.2
BDBM50100556
Wt: 389.3
BDBM50100568
Wt: 292.3
BDBM50100576
Wt: 508.6
BDBM50100554
Wt: 605.7
BDBM50271674
Wt: 391.3
BDBM50271692
Wt: 629.7
BDBM50271675
Displayed 1 to 15 (of 30 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 42 hits for monomerid = 50122242,50100521,50100535,50100537,50100544,50100519,50100525,50100548,50100556,50100568,50100576,50100554,50271674,50271692,50271675   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50100535
PNG
(CHEMBL3327073)
Show SMILES CCC(C)C(=O)N1CCC(CC1)NC(=O)Nc1ccc(cc1)C(F)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C20H24F7N3O2/c1-3-12(2)16(31)30-10-8-15(9-11-30)29-17(32)28-14-6-4-13(5-7-14)18(21,19(22,23)24)20(25,26)27/h4-7,12,15H,3,8-11H2,1-2H3,(H2,28,29,32)
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0.0200n/an/an/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase by FRET-based ACPU displacement assay


J Med Chem 57: 7016-30 (2014)


Article DOI: 10.1021/jm500694p
BindingDB Entry DOI: 10.7270/Q2FJ2JJQ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Rattus norvegicus (rat))
BDBM50122242
PNG
(4-Chloro-5-{4-[2-(2-ethoxy-phenoxy)-ethyl]-piperaz...)
Show SMILES CCOc1ccccc1OCCN1CCN(CC1)c1cnn(CCCCCCCN2CCN(CC2)c2ccccc2OC)c(=O)c1Cl
Show InChI InChI=1S/C36H51ClN6O4/c1-3-46-33-15-9-10-16-34(33)47-28-27-40-21-25-42(26-22-40)31-29-38-43(36(44)35(31)37)18-12-6-4-5-11-17-39-19-23-41(24-20-39)30-13-7-8-14-32(30)45-2/h7-10,13-16,29H,3-6,11-12,17-28H2,1-2H3
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0.160n/an/an/an/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 1A receptor receptor in rat cerebral cortex using [3H]-8-OH-DPAT


Bioorg Med Chem Lett 13: 171-3 (2002)


Article DOI: 10.1016/s0960-894x(02)00932-0
BindingDB Entry DOI: 10.7270/Q2TM79GX
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50100521
PNG
(CHEMBL3327078 | US10377744, Compound No. 2696)
Show SMILES CC[C@H](C)C(=O)N1CCC(CC1)NC(=O)Nc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C18H24F3N3O3/c1-3-12(2)16(25)24-10-8-14(9-11-24)23-17(26)22-13-4-6-15(7-5-13)27-18(19,20)21/h4-7,12,14H,3,8-11H2,1-2H3,(H2,22,23,26)/t12-/m0/s1
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0.190n/an/an/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase by FRET-based ACPU displacement assay


J Med Chem 57: 7016-30 (2014)


Article DOI: 10.1021/jm500694p
BindingDB Entry DOI: 10.7270/Q2FJ2JJQ
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50100521
PNG
(CHEMBL3327078 | US10377744, Compound No. 2696)
Show SMILES CC[C@H](C)C(=O)N1CCC(CC1)NC(=O)Nc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C18H24F3N3O3/c1-3-12(2)16(25)24-10-8-14(9-11-24)23-17(26)22-13-4-6-15(7-5-13)27-18(19,20)21/h4-7,12,14H,3,8-11H2,1-2H3,(H2,22,23,26)/t12-/m0/s1
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US Patent
0.190n/an/an/an/an/an/an/an/a



Eicosis, LLC

US Patent


Assay Description
FRET assays to determine Ki for the compounds of Table I were carried out as described previously (Lee et al. Analytical Biochemistry 434 (2013) 259-...


US Patent US10377744 (2019)


BindingDB Entry DOI: 10.7270/Q2N3009K
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50100519
PNG
(CHEMBL3327067 | US10377744, Compound No. 2391)
Show SMILES CC[C@H](C)C(=O)N1CCC(CC1)NC(=O)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C18H24F3N3O2/c1-3-12(2)16(25)24-10-8-15(9-11-24)23-17(26)22-14-6-4-13(5-7-14)18(19,20)21/h4-7,12,15H,3,8-11H2,1-2H3,(H2,22,23,26)/t12-/m0/s1
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US Patent
0.220n/an/an/an/an/an/an/an/a



Eicosis, LLC

US Patent


Assay Description
FRET assays to determine Ki for the compounds of Table I were carried out as described previously (Lee et al. Analytical Biochemistry 434 (2013) 259-...


US Patent US10377744 (2019)


BindingDB Entry DOI: 10.7270/Q2N3009K
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50100519
PNG
(CHEMBL3327067 | US10377744, Compound No. 2391)
Show SMILES CC[C@H](C)C(=O)N1CCC(CC1)NC(=O)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C18H24F3N3O2/c1-3-12(2)16(25)24-10-8-15(9-11-24)23-17(26)22-14-6-4-13(5-7-14)18(19,20)21/h4-7,12,15H,3,8-11H2,1-2H3,(H2,22,23,26)/t12-/m0/s1
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0.220n/an/an/an/an/an/an/an/a



Synthia LLC

Curated by ChEMBL


Assay Description
Inhibition of recombinant human sEH expressed in baculovirus expression system assessed as reduction in ACPU binding incubated for 1 hr by FRET displ...


Bioorg Med Chem 28: (2020)

More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50100519
PNG
(CHEMBL3327067 | US10377744, Compound No. 2391)
Show SMILES CC[C@H](C)C(=O)N1CCC(CC1)NC(=O)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C18H24F3N3O2/c1-3-12(2)16(25)24-10-8-15(9-11-24)23-17(26)22-14-6-4-13(5-7-14)18(19,20)21/h4-7,12,15H,3,8-11H2,1-2H3,(H2,22,23,26)/t12-/m0/s1
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0.220n/an/an/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase by FRET-based ACPU displacement assay


J Med Chem 57: 7016-30 (2014)


Article DOI: 10.1021/jm500694p
BindingDB Entry DOI: 10.7270/Q2FJ2JJQ
More data for this
Ligand-Target Pair
Alpha-1A/Alpha-1B/Alpha-1D adrenergic receptor


(Rattus norvegicus (rat)-Rattus norvegicus (Rat))
BDBM50122242
PNG
(4-Chloro-5-{4-[2-(2-ethoxy-phenoxy)-ethyl]-piperaz...)
Show SMILES CCOc1ccccc1OCCN1CCN(CC1)c1cnn(CCCCCCCN2CCN(CC2)c2ccccc2OC)c(=O)c1Cl
Show InChI InChI=1S/C36H51ClN6O4/c1-3-46-33-15-9-10-16-34(33)47-28-27-40-21-25-42(26-22-40)31-29-38-43(36(44)35(31)37)18-12-6-4-5-11-17-39-19-23-41(24-20-39)30-13-7-8-14-32(30)45-2/h7-10,13-16,29H,3-6,11-12,17-28H2,1-2H3
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0.550n/an/an/an/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Binding affinity towards Alpha-1 adrenergic receptor in rat cerebral cortex using [3H]prazosin


Bioorg Med Chem Lett 13: 171-3 (2002)


Article DOI: 10.1016/s0960-894x(02)00932-0
BindingDB Entry DOI: 10.7270/Q2TM79GX
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Rattus norvegicus (rat))
BDBM50122242
PNG
(4-Chloro-5-{4-[2-(2-ethoxy-phenoxy)-ethyl]-piperaz...)
Show SMILES CCOc1ccccc1OCCN1CCN(CC1)c1cnn(CCCCCCCN2CCN(CC2)c2ccccc2OC)c(=O)c1Cl
Show InChI InChI=1S/C36H51ClN6O4/c1-3-46-33-15-9-10-16-34(33)47-28-27-40-21-25-42(26-22-40)31-29-38-43(36(44)35(31)37)18-12-6-4-5-11-17-39-19-23-41(24-20-39)30-13-7-8-14-32(30)45-2/h7-10,13-16,29H,3-6,11-12,17-28H2,1-2H3
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0.820n/an/an/an/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]-8-OH-DPAT from 5-hydroxytryptamine 1A receptor of rat cortex membranes


J Med Chem 46: 3555-8 (2003)


Article DOI: 10.1021/jm0307842
BindingDB Entry DOI: 10.7270/Q2VX0FWQ
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50100525
PNG
(CHEMBL3327084)
Show SMILES FC(F)(F)c1ccc(NC(=O)NC2CCN(CC2)S(=O)(=O)C2CC2)cc1
Show InChI InChI=1S/C16H20F3N3O3S/c17-16(18,19)11-1-3-12(4-2-11)20-15(23)21-13-7-9-22(10-8-13)26(24,25)14-5-6-14/h1-4,13-14H,5-10H2,(H2,20,21,23)
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1.20n/an/an/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase by FRET-based ACPU displacement assay


J Med Chem 57: 7016-30 (2014)


Article DOI: 10.1021/jm500694p
BindingDB Entry DOI: 10.7270/Q2FJ2JJQ
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50100537
PNG
(CHEMBL3327071)
Show SMILES CCC(C)C(=O)N1CCC(CC1)NC(=O)Nc1ccc(cc1)C(C)C
Show InChI InChI=1S/C20H31N3O2/c1-5-15(4)19(24)23-12-10-18(11-13-23)22-20(25)21-17-8-6-16(7-9-17)14(2)3/h6-9,14-15,18H,5,10-13H2,1-4H3,(H2,21,22,25)
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1.20n/an/an/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase by FRET-based ACPU displacement assay


J Med Chem 57: 7016-30 (2014)


Article DOI: 10.1021/jm500694p
BindingDB Entry DOI: 10.7270/Q2FJ2JJQ
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor [16-465]/Alpha-2B adrenergic receptor/Alpha-2C adrenergic receptor


(RAT-NEONATAL RAT-Rattus norvegicus (rat))
BDBM50122242
PNG
(4-Chloro-5-{4-[2-(2-ethoxy-phenoxy)-ethyl]-piperaz...)
Show SMILES CCOc1ccccc1OCCN1CCN(CC1)c1cnn(CCCCCCCN2CCN(CC2)c2ccccc2OC)c(=O)c1Cl
Show InChI InChI=1S/C36H51ClN6O4/c1-3-46-33-15-9-10-16-34(33)47-28-27-40-21-25-42(26-22-40)31-29-38-43(36(44)35(31)37)18-12-6-4-5-11-17-39-19-23-41(24-20-39)30-13-7-8-14-32(30)45-2/h7-10,13-16,29H,3-6,11-12,17-28H2,1-2H3
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1.60n/an/an/an/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Binding affinity towards Alpha-2 adrenergic receptor in rat cerebral cortex using [3H]rauwolscine


Bioorg Med Chem Lett 13: 171-3 (2002)


Article DOI: 10.1016/s0960-894x(02)00932-0
BindingDB Entry DOI: 10.7270/Q2TM79GX
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50100556
PNG
(CHEMBL3321845)
Show SMILES CN1CCN(C(=O)c2cncnc2Oc2cc(Cl)ccc2Cl)c2ccccc12
Show InChI InChI=1S/C20H16Cl2N4O2/c1-25-8-9-26(17-5-3-2-4-16(17)25)20(27)14-11-23-12-24-19(14)28-18-10-13(21)6-7-15(18)22/h2-7,10-12H,8-9H2,1H3
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n/an/a 250n/an/an/an/an/an/a



Chung-Ang University

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsome


Bioorg Med Chem Lett 24: 4271-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.026
BindingDB Entry DOI: 10.7270/Q261122X
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM50100556
PNG
(CHEMBL3321845)
Show SMILES CN1CCN(C(=O)c2cncnc2Oc2cc(Cl)ccc2Cl)c2ccccc12
Show InChI InChI=1S/C20H16Cl2N4O2/c1-25-8-9-26(17-5-3-2-4-16(17)25)20(27)14-11-23-12-24-19(14)28-18-10-13(21)6-7-15(18)22/h2-7,10-12H,8-9H2,1H3
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n/an/a 2.00E+4n/an/an/an/an/an/a



Chung-Ang University

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsome


Bioorg Med Chem Lett 24: 4271-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.026
BindingDB Entry DOI: 10.7270/Q261122X
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50100556
PNG
(CHEMBL3321845)
Show SMILES CN1CCN(C(=O)c2cncnc2Oc2cc(Cl)ccc2Cl)c2ccccc12
Show InChI InChI=1S/C20H16Cl2N4O2/c1-25-8-9-26(17-5-3-2-4-16(17)25)20(27)14-11-23-12-24-19(14)28-18-10-13(21)6-7-15(18)22/h2-7,10-12H,8-9H2,1H3
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n/an/a 1.30E+3n/an/an/an/an/an/a



Chung-Ang University

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsome


Bioorg Med Chem Lett 24: 4271-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.026
BindingDB Entry DOI: 10.7270/Q261122X
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50100556
PNG
(CHEMBL3321845)
Show SMILES CN1CCN(C(=O)c2cncnc2Oc2cc(Cl)ccc2Cl)c2ccccc12
Show InChI InChI=1S/C20H16Cl2N4O2/c1-25-8-9-26(17-5-3-2-4-16(17)25)20(27)14-11-23-12-24-19(14)28-18-10-13(21)6-7-15(18)22/h2-7,10-12H,8-9H2,1H3
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n/an/a 1.61E+3n/an/an/an/an/an/a



Chung-Ang University

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsome


Bioorg Med Chem Lett 24: 4271-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.026
BindingDB Entry DOI: 10.7270/Q261122X
More data for this
Ligand-Target Pair
Carboxylic ester hydrolase


(Rattus norvegicus (rat))
BDBM50100576
PNG
(CHEMBL3321885)
Show SMILES COc1cc(CN2CCCCC2)ccc1OC(=O)N(C)C
Show InChI InChI=1S/C16H24N2O3/c1-17(2)16(19)21-14-8-7-13(11-15(14)20-3)12-18-9-5-4-6-10-18/h7-8,11H,4-6,9-10,12H2,1-3H3
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n/an/a 24n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of BChE in rat serum using butyrylthiocholine iodide substrate incubated for 15 mins by UV spectroscopy based Ellman's method


Bioorg Med Chem 22: 4717-25 (2014)


Article DOI: 10.1016/j.bmc.2014.07.009
BindingDB Entry DOI: 10.7270/Q22809B6
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50100576
PNG
(CHEMBL3321885)
Show SMILES COc1cc(CN2CCCCC2)ccc1OC(=O)N(C)C
Show InChI InChI=1S/C16H24N2O3/c1-17(2)16(19)21-14-8-7-13(11-15(14)20-3)12-18-9-5-4-6-10-18/h7-8,11H,4-6,9-10,12H2,1-3H3
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n/an/a 97n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of AChE in rat cortex homogenates using acetylthiocholine iodide substrate incubated for 15 mins by UV spectroscopy based Ellman's method


Bioorg Med Chem 22: 4717-25 (2014)


Article DOI: 10.1016/j.bmc.2014.07.009
BindingDB Entry DOI: 10.7270/Q22809B6
More data for this
Ligand-Target Pair
Nuclear receptor ROR-beta


(Homo sapiens (Human))
BDBM50271674
PNG
(CHEMBL4129790)
Show SMILES CC[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/C31H38F3N3O4S/c1-3-24(31(32,33)34)37-26(38)19-12-18(13-21(14-19)30(2)9-10-30)25-23(11-17-7-5-4-6-8-17)36-28(42-25)27(39)35-22-15-20(16-22)29(40)41/h12-14,17,20,22,24H,3-11,15-16H2,1-2H3,(H,35,39)(H,37,38)(H,40,41)/t20-,22-,24-/m0/s1
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n/an/an/a 3.30n/an/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human RORbeta LBD (201 to 452 residues) expressed in Escherichia coli BL21 (DE3) GOLD by 1,8-ANS dye-based thermofluo...


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


Article DOI: 10.1016/j.bmcl.2018.03.093
BindingDB Entry DOI: 10.7270/Q27W6FPC
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM50271675
PNG
(CHEMBL4128427)
Show SMILES C[C@H](NS(=O)(=O)c1cc(cc(c1)C(C)(C)C)-c1sc(nc1CC1CCCCC1)C(=O)N[C@H]1C[C@@H](C1)C(O)=O)C(F)(F)F
Show InChI InChI=1S/C29H38F3N3O5S2/c1-16(29(30,31)32)35-42(39,40)22-14-18(11-20(15-22)28(2,3)4)24-23(10-17-8-6-5-7-9-17)34-26(41-24)25(36)33-21-12-19(13-21)27(37)38/h11,14-17,19,21,35H,5-10,12-13H2,1-4H3,(H,33,36)(H,37,38)/t16-,19-,21-/m0/s1
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n/an/an/an/a 1.04E+3n/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inverse agonist activity at RORgammat in human whole blood assessed as reduction in IL17A production


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


Article DOI: 10.1016/j.bmcl.2018.03.093
BindingDB Entry DOI: 10.7270/Q27W6FPC
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM50271674
PNG
(CHEMBL4129790)
Show SMILES CC[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/C31H38F3N3O4S/c1-3-24(31(32,33)34)37-26(38)19-12-18(13-21(14-19)30(2)9-10-30)25-23(11-17-7-5-4-6-8-17)36-28(42-25)27(39)35-22-15-20(16-22)29(40)41/h12-14,17,20,22,24H,3-11,15-16H2,1-2H3,(H,35,39)(H,37,38)(H,40,41)/t20-,22-,24-/m0/s1
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n/an/a 4.70n/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)


Article DOI: 10.1016/j.bmcl.2018.03.093
BindingDB Entry DOI: 10.7270/Q27W6FPC
More data for this
Ligand-Target Pair
Nuclear receptor ROR-beta


(Homo sapiens (Human))
BDBM50271675
PNG
(CHEMBL4128427)
Show SMILES C[C@H](NS(=O)(=O)c1cc(cc(c1)C(C)(C)C)-c1sc(nc1CC1CCCCC1)C(=O)N[C@H]1C[C@@H](C1)C(O)=O)C(F)(F)F
Show InChI InChI=1S/C29H38F3N3O5S2/c1-16(29(30,31)32)35-42(39,40)22-14-18(11-20(15-22)28(2,3)4)24-23(10-17-8-6-5-7-9-17)34-26(41-24)25(36)33-21-12-19(13-21)27(37)38/h11,14-17,19,21,35H,5-10,12-13H2,1-4H3,(H,33,36)(H,37,38)/t16-,19-,21-/m0/s1
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n/an/an/a 9.10n/an/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human RORbeta LBD (201 to 452 residues) expressed in Escherichia coli BL21 (DE3) GOLD by 1,8-ANS dye-based thermofluo...


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


Article DOI: 10.1016/j.bmcl.2018.03.093
BindingDB Entry DOI: 10.7270/Q27W6FPC
More data for this
Ligand-Target Pair
Nuclear receptor ROR-beta


(Homo sapiens (Human))
BDBM50271674
PNG
(CHEMBL4129790)
Show SMILES CC[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/C31H38F3N3O4S/c1-3-24(31(32,33)34)37-26(38)19-12-18(13-21(14-19)30(2)9-10-30)25-23(11-17-7-5-4-6-8-17)36-28(42-25)27(39)35-22-15-20(16-22)29(40)41/h12-14,17,20,22,24H,3-11,15-16H2,1-2H3,(H,35,39)(H,37,38)(H,40,41)/t20-,22-,24-/m0/s1
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n/an/a 16n/an/an/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inverse agonist activity at human GAL4 DBD-fused RORbeta LBD (201 to 452 residues) expressed in HEK293T cells assessed as reduction in ROR mediated t...


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


Article DOI: 10.1016/j.bmcl.2018.03.093
BindingDB Entry DOI: 10.7270/Q27W6FPC
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM50271675
PNG
(CHEMBL4128427)
Show SMILES C[C@H](NS(=O)(=O)c1cc(cc(c1)C(C)(C)C)-c1sc(nc1CC1CCCCC1)C(=O)N[C@H]1C[C@@H](C1)C(O)=O)C(F)(F)F
Show InChI InChI=1S/C29H38F3N3O5S2/c1-16(29(30,31)32)35-42(39,40)22-14-18(11-20(15-22)28(2,3)4)24-23(10-17-8-6-5-7-9-17)34-26(41-24)25(36)33-21-12-19(13-21)27(37)38/h11,14-17,19,21,35H,5-10,12-13H2,1-4H3,(H,33,36)(H,37,38)/t16-,19-,21-/m0/s1
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n/an/an/a 4.80n/an/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human RORgamma LBD (237 to 497 residues) expressed in Escherichia coli BL21 (DE3) GOLD by 1,8-ANS dye-based thermoflu...


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


Article DOI: 10.1016/j.bmcl.2018.03.093
BindingDB Entry DOI: 10.7270/Q27W6FPC
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM50271675
PNG
(CHEMBL4128427)
Show SMILES C[C@H](NS(=O)(=O)c1cc(cc(c1)C(C)(C)C)-c1sc(nc1CC1CCCCC1)C(=O)N[C@H]1C[C@@H](C1)C(O)=O)C(F)(F)F
Show InChI InChI=1S/C29H38F3N3O5S2/c1-16(29(30,31)32)35-42(39,40)22-14-18(11-20(15-22)28(2,3)4)24-23(10-17-8-6-5-7-9-17)34-26(41-24)25(36)33-21-12-19(13-21)27(37)38/h11,14-17,19,21,35H,5-10,12-13H2,1-4H3,(H,33,36)(H,37,38)/t16-,19-,21-/m0/s1
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n/an/a 6.30n/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)


Article DOI: 10.1016/j.bmcl.2018.03.093
BindingDB Entry DOI: 10.7270/Q27W6FPC
More data for this
Ligand-Target Pair
Nuclear receptor ROR-beta


(Homo sapiens (Human))
BDBM50271675
PNG
(CHEMBL4128427)
Show SMILES C[C@H](NS(=O)(=O)c1cc(cc(c1)C(C)(C)C)-c1sc(nc1CC1CCCCC1)C(=O)N[C@H]1C[C@@H](C1)C(O)=O)C(F)(F)F
Show InChI InChI=1S/C29H38F3N3O5S2/c1-16(29(30,31)32)35-42(39,40)22-14-18(11-20(15-22)28(2,3)4)24-23(10-17-8-6-5-7-9-17)34-26(41-24)25(36)33-21-12-19(13-21)27(37)38/h11,14-17,19,21,35H,5-10,12-13H2,1-4H3,(H,33,36)(H,37,38)/t16-,19-,21-/m0/s1
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n/an/a 3.40n/an/an/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inverse agonist activity at human GAL4 DBD-fused RORbeta LBD (201 to 452 residues) expressed in HEK293T cells assessed as reduction in ROR mediated t...


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


Article DOI: 10.1016/j.bmcl.2018.03.093
BindingDB Entry DOI: 10.7270/Q27W6FPC
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM50271674
PNG
(CHEMBL4129790)
Show SMILES CC[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/C31H38F3N3O4S/c1-3-24(31(32,33)34)37-26(38)19-12-18(13-21(14-19)30(2)9-10-30)25-23(11-17-7-5-4-6-8-17)36-28(42-25)27(39)35-22-15-20(16-22)29(40)41/h12-14,17,20,22,24H,3-11,15-16H2,1-2H3,(H,35,39)(H,37,38)(H,40,41)/t20-,22-,24-/m0/s1
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n/an/an/a 14n/an/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human RORgamma LBD (237 to 497 residues) expressed in Escherichia coli BL21 (DE3) GOLD by 1,8-ANS dye-based thermoflu...


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


Article DOI: 10.1016/j.bmcl.2018.03.093
BindingDB Entry DOI: 10.7270/Q27W6FPC
More data for this
Ligand-Target Pair
Toxopain-2


(Toxoplasma gondii)
BDBM50271692
PNG
(CHEMBL4126611)
Show SMILES Oc1cccc(C[C@H](NC(=O)c2cccc(c2)C(F)(F)F)C(=O)NCC#N)c1
Show InChI InChI=1S/C19H16F3N3O3/c20-19(21,22)14-5-2-4-13(11-14)17(27)25-16(18(28)24-8-7-23)10-12-3-1-6-15(26)9-12/h1-6,9,11,16,26H,8,10H2,(H,24,28)(H,25,27)/t16-/m0/s1
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n/an/a 1.40E+3n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii cathepsin L using Z-L-R-AMC as substrate preincubated for 5 mins followed by substrate addition measured over 5 mins ...


Bioorg Med Chem Lett 28: 1972-1980 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.020
BindingDB Entry DOI: 10.7270/Q2445PZZ
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))
BDBM50271692
PNG
(CHEMBL4126611)
Show SMILES Oc1cccc(C[C@H](NC(=O)c2cccc(c2)C(F)(F)F)C(=O)NCC#N)c1
Show InChI InChI=1S/C19H16F3N3O3/c20-19(21,22)14-5-2-4-13(11-14)17(27)25-16(18(28)24-8-7-23)10-12-3-1-6-15(26)9-12/h1-6,9,11,16,26H,8,10H2,(H,24,28)(H,25,27)/t16-/m0/s1
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n/an/a 42n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L using Z-L-R-AMC as substrate preincubated for 5 mins followed by substrate addition measured over 5 mins by spectroph...


Bioorg Med Chem Lett 28: 1972-1980 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.020
BindingDB Entry DOI: 10.7270/Q2445PZZ
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))
BDBM50100568
PNG
(CHEMBL3356914)
Show SMILES CN1CCN(C(=O)C2(CC2)C(=O)Nc2cc(F)c(F)cc2F)c2ccccc12
Show InChI InChI=1S/C20H18F3N3O2/c1-25-8-9-26(17-5-3-2-4-16(17)25)19(28)20(6-7-20)18(27)24-15-11-13(22)12(21)10-14(15)23/h2-5,10-11H,6-9H2,1H3,(H,24,27)
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n/an/an/an/a 122n/an/an/an/a



Chung-Ang University

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in HEK293 cells assessed as cAMP level after 48 hrs by fluorescent assay


Bioorg Med Chem Lett 24: 4271-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.026
BindingDB Entry DOI: 10.7270/Q261122X
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))
BDBM50100556
PNG
(CHEMBL3321845)
Show SMILES CN1CCN(C(=O)c2cncnc2Oc2cc(Cl)ccc2Cl)c2ccccc12
Show InChI InChI=1S/C20H16Cl2N4O2/c1-25-8-9-26(17-5-3-2-4-16(17)25)20(27)14-11-23-12-24-19(14)28-18-10-13(21)6-7-15(18)22/h2-7,10-12H,8-9H2,1H3
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n/an/an/an/a 3.5n/an/an/an/a



Chung-Ang University

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in HEK293 cells assessed as cAMP level after 48 hrs by fluorescent assay


Bioorg Med Chem Lett 24: 4271-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.026
BindingDB Entry DOI: 10.7270/Q261122X
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50100556
PNG
(CHEMBL3321845)
Show SMILES CN1CCN(C(=O)c2cncnc2Oc2cc(Cl)ccc2Cl)c2ccccc12
Show InChI InChI=1S/C20H16Cl2N4O2/c1-25-8-9-26(17-5-3-2-4-16(17)25)20(27)14-11-23-12-24-19(14)28-18-10-13(21)6-7-15(18)22/h2-7,10-12H,8-9H2,1H3
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n/an/a 2.00E+4n/an/an/an/an/an/a



Chung-Ang University

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsome


Bioorg Med Chem Lett 24: 4271-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.026
BindingDB Entry DOI: 10.7270/Q261122X
More data for this
Ligand-Target Pair
Glucose-dependent insulinotropic receptor


(Homo sapiens (Human))
BDBM50100554
PNG
(CHEMBL3321827)
Show SMILES CCc1cnc(nc1)N1CCC(CC1)N(C)c1ncnc2c(csc12)-c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C25H28N6O2S2/c1-4-17-13-26-25(27-14-17)31-11-9-19(10-12-31)30(2)24-23-22(28-16-29-24)21(15-34-23)18-5-7-20(8-6-18)35(3,32)33/h5-8,13-16,19H,4,9-12H2,1-3H3
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n/an/an/an/a 1.20E+3n/an/an/an/a



Korea Research Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Agonist activity at human GPR119 expressed in CHO-K1 cells after 24 hrs by CRE-luciferase assay


Bioorg Med Chem Lett 24: 4281-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.020
BindingDB Entry DOI: 10.7270/Q29S1SSJ
More data for this
Ligand-Target Pair
Glucose-dependent insulinotropic receptor


(Homo sapiens (Human))
BDBM50100548
PNG
(CHEMBL3321832)
Show SMILES CC(C)C(=O)N1CCC(CC1)N(C)c1ncnc2c(csc12)-c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C23H28N4O3S2/c1-15(2)23(28)27-11-9-17(10-12-27)26(3)22-21-20(24-14-25-22)19(13-31-21)16-5-7-18(8-6-16)32(4,29)30/h5-8,13-15,17H,9-12H2,1-4H3
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n/an/an/an/a 781n/an/an/an/a



Korea Research Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Agonist activity at human GPR119 expressed in CHO-K1 cells after 24 hrs by CRE-luciferase assay


Bioorg Med Chem Lett 24: 4281-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.020
BindingDB Entry DOI: 10.7270/Q29S1SSJ
More data for this
Ligand-Target Pair
Glucose-dependent insulinotropic receptor


(Homo sapiens (Human))
BDBM50100544
PNG
(CHEMBL3321835)
Show SMILES CN(C1CCN(CC1)C(=O)OC(C)(C)C)c1ncnc2c(csc12)-c1ccc(cc1F)S(C)(=O)=O
Show InChI InChI=1S/C24H29FN4O4S2/c1-24(2,3)33-23(30)29-10-8-15(9-11-29)28(4)22-21-20(26-14-27-22)18(13-34-21)17-7-6-16(12-19(17)25)35(5,31)32/h6-7,12-15H,8-11H2,1-5H3
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n/an/an/an/a 3n/an/an/an/a



Korea Research Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Agonist activity at human GPR119 expressed in CHO-K1 cells after 24 hrs by CRE-luciferase assay


Bioorg Med Chem Lett 24: 4281-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.020
BindingDB Entry DOI: 10.7270/Q29S1SSJ
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50100544
PNG
(CHEMBL3321835)
Show SMILES CN(C1CCN(CC1)C(=O)OC(C)(C)C)c1ncnc2c(csc12)-c1ccc(cc1F)S(C)(=O)=O
Show InChI InChI=1S/C24H29FN4O4S2/c1-24(2,3)33-23(30)29-10-8-15(9-11-29)28(4)22-21-20(26-14-27-22)18(13-34-21)17-7-6-16(12-19(17)25)35(5,31)32/h6-7,12-15H,8-11H2,1-5H3
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n/an/a 7.69E+4n/an/an/an/an/an/a



Korea Research Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


Bioorg Med Chem Lett 24: 4281-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.020
BindingDB Entry DOI: 10.7270/Q29S1SSJ
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Rattus norvegicus)
BDBM50100521
PNG
(CHEMBL3327078 | US10377744, Compound No. 2696)
Show SMILES CC[C@H](C)C(=O)N1CCC(CC1)NC(=O)Nc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C18H24F3N3O3/c1-3-12(2)16(25)24-10-8-14(9-11-24)23-17(26)22-13-4-6-15(7-5-13)27-18(19,20)21/h4-7,12,14H,3,8-11H2,1-2H3,(H2,22,23,26)/t12-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of rat soluble epoxide hydrolase using [3H]-t-DPPO as a substrate by radiometric assay


J Med Chem 57: 7016-30 (2014)


Article DOI: 10.1021/jm500694p
BindingDB Entry DOI: 10.7270/Q2FJ2JJQ
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Rattus norvegicus)
BDBM50100519
PNG
(CHEMBL3327067 | US10377744, Compound No. 2391)
Show SMILES CC[C@H](C)C(=O)N1CCC(CC1)NC(=O)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C18H24F3N3O2/c1-3-12(2)16(25)24-10-8-15(9-11-24)23-17(26)22-14-6-4-13(5-7-14)18(19,20)21/h4-7,12,15H,3,8-11H2,1-2H3,(H2,22,23,26)/t12-/m0/s1
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n/an/a<1.30n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of rat soluble epoxide hydrolase using [3H]-t-DPPO as a substrate by radiometric assay


J Med Chem 57: 7016-30 (2014)


Article DOI: 10.1021/jm500694p
BindingDB Entry DOI: 10.7270/Q2FJ2JJQ
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Mus musculus (Mouse))
BDBM50100525
PNG
(CHEMBL3327084)
Show SMILES FC(F)(F)c1ccc(NC(=O)NC2CCN(CC2)S(=O)(=O)C2CC2)cc1
Show InChI InChI=1S/C16H20F3N3O3S/c17-16(18,19)11-1-3-12(4-2-11)20-15(23)21-13-7-9-22(10-8-13)26(24,25)14-5-6-14/h1-4,13-14H,5-10H2,(H2,20,21,23)
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US Patent
n/an/a 92.1n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
Trans-diphenylpropene oxide is used in a radiometric competitive assay.


US Patent US9296693 (2016)


BindingDB Entry DOI: 10.7270/Q2TX3D7M
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Mus musculus (Mouse))
BDBM50100525
PNG
(CHEMBL3327084)
Show SMILES FC(F)(F)c1ccc(NC(=O)NC2CCN(CC2)S(=O)(=O)C2CC2)cc1
Show InChI InChI=1S/C16H20F3N3O3S/c17-16(18,19)11-1-3-12(4-2-11)20-15(23)21-13-7-9-22(10-8-13)26(24,25)14-5-6-14/h1-4,13-14H,5-10H2,(H2,20,21,23)
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US Patent
n/an/a 9.30n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
fluoresence competitive assay.


US Patent US9296693 (2016)


BindingDB Entry DOI: 10.7270/Q2TX3D7M
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Mus musculus (Mouse))
BDBM50100519
PNG
(CHEMBL3327067 | US10377744, Compound No. 2391)
Show SMILES CC[C@H](C)C(=O)N1CCC(CC1)NC(=O)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C18H24F3N3O2/c1-3-12(2)16(25)24-10-8-15(9-11-24)23-17(26)22-14-6-4-13(5-7-14)18(19,20)21/h4-7,12,15H,3,8-11H2,1-2H3,(H2,22,23,26)/t12-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
fluoresence competitive assay.


US Patent US9296693 (2016)


BindingDB Entry DOI: 10.7270/Q2TX3D7M
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Mus musculus (Mouse))
BDBM50100519
PNG
(CHEMBL3327067 | US10377744, Compound No. 2391)
Show SMILES CC[C@H](C)C(=O)N1CCC(CC1)NC(=O)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C18H24F3N3O2/c1-3-12(2)16(25)24-10-8-15(9-11-24)23-17(26)22-14-6-4-13(5-7-14)18(19,20)21/h4-7,12,15H,3,8-11H2,1-2H3,(H2,22,23,26)/t12-/m0/s1
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US Patent
n/an/a 17.8n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
Trans-diphenylpropene oxide is used in a radiometric competitive assay.


US Patent US9296693 (2016)


BindingDB Entry DOI: 10.7270/Q2TX3D7M
More data for this
Ligand-Target Pair