Found 1905 hits with Last Name = 'li' and Initial = 'jy' Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Bifunctional epoxide hydrolase 2
(Homo sapiens (Human)) | BDBM50100535
(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) | PDB
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| Article
PubMed
| 0.0200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50100528
(CHEMBL3327081)Show SMILES FC(F)(F)CC(=O)N1CCC(CC1)NC(=O)Nc1ccc(cc1)C(F)(C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C18H17F10N3O2/c19-15(20,21)9-13(32)31-7-5-12(6-8-31)30-14(33)29-11-3-1-10(2-4-11)16(22,17(23,24)25)18(26,27)28/h1-4,12H,5-9H2,(H2,29,30,33) | PDB
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| Article
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| <0.0200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(CHEMBL3327078 | US10377744, Compound No. 2696)Show SMILES CC[C@H](C)C(=O)N1CCC(CC1)NC(=O)Nc1ccc(OC(F)(F)F)cc1 |r| 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 | PDB
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| 0.190 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50100519
(CHEMBL3327067 | US10377744, Compound No. 2391)Show SMILES CC[C@H](C)C(=O)N1CCC(CC1)NC(=O)Nc1ccc(cc1)C(F)(F)F |r| 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 | PDB
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| 0.220 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50100531
(CHEMBL3325465)Show SMILES CCC(C)C(=O)N1CCC(CC1)NC(=O)N[C@H]1CC[C@H](CC)CC1 |r,wU:16.16,wD:19.20,(21.72,-50.53,;20.39,-49.76,;20.39,-48.22,;19.05,-47.45,;21.72,-47.45,;21.72,-45.91,;23.06,-48.22,;24.38,-47.45,;25.72,-48.22,;25.72,-49.76,;24.38,-50.53,;23.06,-49.76,;27.06,-50.53,;28.39,-49.76,;29.72,-50.53,;28.39,-48.22,;29.72,-47.45,;29.72,-45.91,;31.06,-45.14,;32.39,-45.91,;33.72,-45.14,;35.06,-45.91,;32.39,-47.45,;31.06,-48.22,)| Show InChI InChI=1S/C19H35N3O2/c1-4-14(3)18(23)22-12-10-17(11-13-22)21-19(24)20-16-8-6-15(5-2)7-9-16/h14-17H,4-13H2,1-3H3,(H2,20,21,24)/t14?,15-,16- | PDB
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| 0.230 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50100520
(CHEMBL3327077 | US10377744, Compound No. 2422 | US...)Show SMILES CC(C)C(=O)N1CCC(CC1)NC(=O)Nc1ccc(OC(F)(F)F)cc1 Show InChI InChI=1S/C17H22F3N3O3/c1-11(2)15(24)23-9-7-13(8-10-23)22-16(25)21-12-3-5-14(6-4-12)26-17(18,19)20/h3-6,11,13H,7-10H2,1-2H3,(H2,21,22,25) | PDB
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| 0.310 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50100534
(CHEMBL3327074)Show SMILES CCC(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) | PDB
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| 0.360 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50100541
(CHEMBL3327066)Show SMILES CCC(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) | PDB
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| 0.370 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50100539
(CHEMBL3327069)Show SMILES FC(F)(F)CC(=O)N1CCC(CC1)NC(=O)Nc1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C16H17F6N3O2/c17-15(18,19)9-13(26)25-7-5-12(6-8-25)24-14(27)23-11-3-1-10(2-4-11)16(20,21)22/h1-4,12H,5-9H2,(H2,23,24,27) | PDB
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| 0.430 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50100522
(CHEMBL3327087)Show SMILES CCCCS(=O)(=O)N1CCC(CC1)NC(=O)Nc1ccc(OC(F)(F)F)cc1 Show InChI InChI=1S/C17H24F3N3O4S/c1-2-3-12-28(25,26)23-10-8-14(9-11-23)22-16(24)21-13-4-6-15(7-5-13)27-17(18,19)20/h4-7,14H,2-3,8-12H2,1H3,(H2,21,22,24) | PDB
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| 0.440 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50100542
(CHEMBL3327065)Show SMILES FC(F)(F)c1ccc(NC(=O)NC2CCN(CC2)C(=O)C2CC2)cc1 Show InChI InChI=1S/C17H20F3N3O2/c18-17(19,20)12-3-5-13(6-4-12)21-16(25)22-14-7-9-23(10-8-14)15(24)11-1-2-11/h3-6,11,14H,1-2,7-10H2,(H2,21,22,25) | PDB
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| 0.490 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50100540
(CHEMBL3327068)Show SMILES CC(C)CC(=O)N1CCC(CC1)NC(=O)Nc1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C18H24F3N3O2/c1-12(2)11-16(25)24-9-7-15(8-10-24)23-17(26)22-14-5-3-13(4-6-14)18(19,20)21/h3-6,12,15H,7-11H2,1-2H3,(H2,22,23,26) | PDB
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| 0.490 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50327846
(1-(1-(Cyclopropanecarbonyl)piperidin-4-yl)-3-(4-(t...)Show SMILES FC(F)(F)Oc1ccc(NC(=O)NC2CCN(CC2)C(=O)C2CC2)cc1 Show InChI InChI=1S/C17H20F3N3O3/c18-17(19,20)26-14-5-3-12(4-6-14)21-16(25)22-13-7-9-23(10-8-13)15(24)11-1-2-11/h3-6,11,13H,1-2,7-10H2,(H2,21,22,25) | PDB
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| 0.550 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50100518
(CHEMBL3327064 | US10377744, Compound No. 2389)Show SMILES CC(C)C(=O)N1CCC(CC1)NC(=O)Nc1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C17H22F3N3O2/c1-11(2)15(24)23-9-7-14(8-10-23)22-16(25)21-13-5-3-12(4-6-13)17(18,19)20/h3-6,11,14H,7-10H2,1-2H3,(H2,21,22,25) | PDB
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| 0.660 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | 
3D Structure (crystal) |
Bifunctional epoxide hydrolase 2
(Homo sapiens (Human)) | BDBM50327809
(1-(1-Propionylpiperidin-4-yl)-3-(4-(trifluorometho...)Show SMILES CCC(=O)N1CCC(CC1)NC(=O)Nc1ccc(OC(F)(F)F)cc1 Show InChI InChI=1S/C16H20F3N3O3/c1-2-14(23)22-9-7-12(8-10-22)21-15(24)20-11-3-5-13(6-4-11)25-16(17,18)19/h3-6,12H,2,7-10H2,1H3,(H2,20,21,24) | PDB
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| 0.910 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 |
3D Structure (crystal) |
Bifunctional epoxide hydrolase 2
(Homo sapiens (Human)) | BDBM50100523
(CHEMBL3327086)Show SMILES CCCCS(=O)(=O)N1CCC(CC1)NC(=O)Nc1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C17H24F3N3O3S/c1-2-3-12-27(25,26)23-10-8-15(9-11-23)22-16(24)21-14-6-4-13(5-7-14)17(18,19)20/h4-7,15H,2-3,8-12H2,1H3,(H2,21,22,24) | PDB
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| 0.980 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50100532
(CHEMBL3327076)Show InChI InChI=1S/C18H33N3O2/c1-3-14(2)17(22)21-12-10-16(11-13-21)20-18(23)19-15-8-6-4-5-7-9-15/h14-16H,3-13H2,1-2H3,(H2,19,20,23) | PDB
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| 0.990 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50335967
(1-(1-(isopropylsulfonyl)piperidin-4-yl)-3-(4-(trif...)Show SMILES CC(C)S(=O)(=O)N1CCC(CC1)NC(=O)Nc1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C16H22F3N3O3S/c1-11(2)26(24,25)22-9-7-14(8-10-22)21-15(23)20-13-5-3-12(4-6-13)16(17,18)19/h3-6,11,14H,7-10H2,1-2H3,(H2,20,21,23) | PDB
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| 1.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50100525
(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) | PDB
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| 1.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50100538
(CHEMBL3327070)Show SMILES FC(F)(F)CCC(=O)N1CCC(CC1)NC(=O)Nc1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C17H19F6N3O2/c18-16(19,20)8-5-14(27)26-9-6-13(7-10-26)25-15(28)24-12-3-1-11(2-4-12)17(21,22)23/h1-4,13H,5-10H2,(H2,24,25,28) | PDB
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| 1.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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) | PDB
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| 1.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50100533
(CHEMBL3327075)Show InChI InChI=1S/C17H31N3O2/c1-3-13(2)16(21)20-11-9-15(10-12-20)19-17(22)18-14-7-5-4-6-8-14/h13-15H,3-12H2,1-2H3,(H2,18,19,22) | PDB
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| 1.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50100526
(CHEMBL3327083)Show SMILES CCCS(=O)(=O)N1CCC(CC1)NC(=O)Nc1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C16H22F3N3O3S/c1-2-11-26(24,25)22-9-7-14(8-10-22)21-15(23)20-13-5-3-12(4-6-13)16(17,18)19/h3-6,14H,2,7-11H2,1H3,(H2,20,21,23) | PDB
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| 1.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50100527
(CHEMBL3327082)Show SMILES CCS(=O)(=O)N1CCC(CC1)NC(=O)Nc1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C15H20F3N3O3S/c1-2-25(23,24)21-9-7-13(8-10-21)20-14(22)19-12-5-3-11(4-6-12)15(16,17)18/h3-6,13H,2,7-10H2,1H3,(H2,19,20,22) | PDB
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| 1.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50100524
(CHEMBL3327085)Show SMILES FC(F)(F)CS(=O)(=O)N1CCC(CC1)NC(=O)Nc1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C15H17F6N3O3S/c16-14(17,18)9-28(26,27)24-7-5-12(6-8-24)23-13(25)22-11-3-1-10(2-4-11)15(19,20)21/h1-4,12H,5-9H2,(H2,22,23,25) | PDB
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| 1.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50100543
(CHEMBL3327063)Show SMILES CCCC(=O)N1CCC(CC1)NC(=O)Nc1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C17H22F3N3O2/c1-2-3-15(24)23-10-8-14(9-11-23)22-16(25)21-13-6-4-12(5-7-13)17(18,19)20/h4-7,14H,2-3,8-11H2,1H3,(H2,21,22,25) | PDB
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| 2.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50100536
(CHEMBL3327072)Show SMILES CCC(C)C(=O)N1CCC(CC1)NC(=O)Nc1ccc(cc1)C(C)(C)C Show InChI InChI=1S/C21H33N3O2/c1-6-15(2)19(25)24-13-11-18(12-14-24)23-20(26)22-17-9-7-16(8-10-17)21(3,4)5/h7-10,15,18H,6,11-14H2,1-5H3,(H2,22,23,26) | PDB
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| 2.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50327814
(1-(1-Propionylpiperidin-4-yl)-3-(4-(trifluoromethy...)Show InChI InChI=1S/C16H20F3N3O2/c1-2-14(23)22-9-7-13(8-10-22)21-15(24)20-12-5-3-11(4-6-12)16(17,18)19/h3-6,13H,2,7-10H2,1H3,(H2,20,21,24) | PDB
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| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50180524
((R)-2-(2-methoxyphenyl)-1-((S)-morpholin-2-yl)-1-p...)Show InChI InChI=1S/C19H23NO3/c1-22-17-10-6-5-7-15(17)13-19(21,16-8-3-2-4-9-16)18-14-20-11-12-23-18/h2-10,18,20-21H,11-14H2,1H3/t18-,19+/m0/s1 | Reactome pathway
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| 3.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Eli Lilly and Company
Curated by ChEMBL
| Assay Description
Binding affinity to NET |
Bioorg Med Chem Lett 16: 2022-5 (2006)
Article DOI: 10.1016/j.bmcl.2005.12.061
BindingDB Entry DOI: 10.7270/Q21J9BJ5 |
More data for this
Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50180521
((R)-2-biphenyl-2-yl-1-(S)-morpholin-2-yl-1-phenyl-...)Show SMILES O[C@@](Cc1ccccc1-c1ccccc1)([C@@H]1CNCCO1)c1ccccc1 Show InChI InChI=1S/C24H25NO2/c26-24(21-12-5-2-6-13-21,23-18-25-15-16-27-23)17-20-11-7-8-14-22(20)19-9-3-1-4-10-19/h1-14,23,25-26H,15-18H2/t23-,24+/m0/s1 | Reactome pathway
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| 3.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Eli Lilly and Company
Curated by ChEMBL
| Assay Description
Binding affinity to NET |
Bioorg Med Chem Lett 16: 2022-5 (2006)
Article DOI: 10.1016/j.bmcl.2005.12.061
BindingDB Entry DOI: 10.7270/Q21J9BJ5 |
More data for this
Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50180531
((R)-2-(2-ethoxyphenyl)-1-((S)-morpholin-2-yl)-1-ph...)Show InChI InChI=1S/C20H25NO3/c1-2-23-18-11-7-6-8-16(18)14-20(22,17-9-4-3-5-10-17)19-15-21-12-13-24-19/h3-11,19,21-22H,2,12-15H2,1H3/t19-,20+/m0/s1 | Reactome pathway
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| 5.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Eli Lilly and Company
Curated by ChEMBL
| Assay Description
Binding affinity to NET |
Bioorg Med Chem Lett 16: 2022-5 (2006)
Article DOI: 10.1016/j.bmcl.2005.12.061
BindingDB Entry DOI: 10.7270/Q21J9BJ5 |
More data for this
Ligand-Target Pair | |
Bifunctional epoxide hydrolase 2
(Homo sapiens (Human)) | BDBM50335968
(1-(1-(methylsulfonyl)piperidin-4-yl)-3-(4-(trifluo...)Show SMILES CS(=O)(=O)N1CCC(CC1)NC(=O)Nc1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C14H18F3N3O3S/c1-24(22,23)20-8-6-12(7-9-20)19-13(21)18-11-4-2-10(3-5-11)14(15,16)17/h2-5,12H,6-9H2,1H3,(H2,18,19,21) | PDB
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| 7.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50180526
((R)-2-(2-isopropoxyphenyl)-1-((S)-morpholin-2-yl)-...)Show SMILES CC(C)Oc1ccccc1C[C@](O)([C@@H]1CNCCO1)c1ccccc1 Show InChI InChI=1S/C21H27NO3/c1-16(2)25-19-11-7-6-8-17(19)14-21(23,18-9-4-3-5-10-18)20-15-22-12-13-24-20/h3-11,16,20,22-23H,12-15H2,1-2H3/t20-,21+/m0/s1 | Reactome pathway
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| 7.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Eli Lilly and Company
Curated by ChEMBL
| Assay Description
Binding affinity to NET |
Bioorg Med Chem Lett 16: 2022-5 (2006)
Article DOI: 10.1016/j.bmcl.2005.12.061
BindingDB Entry DOI: 10.7270/Q21J9BJ5 |
More data for this
Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50180526
((R)-2-(2-isopropoxyphenyl)-1-((S)-morpholin-2-yl)-...)Show SMILES CC(C)Oc1ccccc1C[C@](O)([C@@H]1CNCCO1)c1ccccc1 Show InChI InChI=1S/C21H27NO3/c1-16(2)25-19-11-7-6-8-17(19)14-21(23,18-9-4-3-5-10-18)20-15-22-12-13-24-20/h3-11,16,20,22-23H,12-15H2,1-2H3/t20-,21+/m0/s1 | Reactome pathway
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| 7.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Eli Lilly and Company
Curated by ChEMBL
| Assay Description
Binding affinity to NET |
Bioorg Med Chem Lett 16: 2022-5 (2006)
Article DOI: 10.1016/j.bmcl.2005.12.061
BindingDB Entry DOI: 10.7270/Q21J9BJ5 |
More data for this
Ligand-Target Pair | |
Bifunctional epoxide hydrolase 2
(Homo sapiens (Human)) | BDBM50100529
(CHEMBL3327080)Show SMILES CC[C@H](C)C(=O)N1CCC(CC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1 |r| Show InChI InChI=1S/C19H25F3N2O3/c1-3-13(2)18(26)24-10-8-14(9-11-24)12-17(25)23-15-4-6-16(7-5-15)27-19(20,21)22/h4-7,13-14H,3,8-12H2,1-2H3,(H,23,25)/t13-/m0/s1 | PDB
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| 11 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50180523
((R)-2-(2-bromophenyl)-1-((S)-morpholin-2-yl)-1-phe...)Show InChI InChI=1S/C18H20BrNO2/c19-16-9-5-4-6-14(16)12-18(21,15-7-2-1-3-8-15)17-13-20-10-11-22-17/h1-9,17,20-21H,10-13H2/t17-,18+/m0/s1 | Reactome pathway
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| 11.9 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Eli Lilly and Company
Curated by ChEMBL
| Assay Description
Binding affinity to NET |
Bioorg Med Chem Lett 16: 2022-5 (2006)
Article DOI: 10.1016/j.bmcl.2005.12.061
BindingDB Entry DOI: 10.7270/Q21J9BJ5 |
More data for this
Ligand-Target Pair | |
Bifunctional epoxide hydrolase 2
(Homo sapiens (Human)) | BDBM50335972
(1-(1-acetylpiperidin-4-yl)-3-(4-(trifluoromethyl)p...)Show InChI InChI=1S/C15H18F3N3O2/c1-10(22)21-8-6-13(7-9-21)20-14(23)19-12-4-2-11(3-5-12)15(16,17)18/h2-5,13H,6-9H2,1H3,(H2,19,20,23) | PDB
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| 15 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Replicase polyprotein 1ab
(2019-nCoV) | BDBM484193
(CDD-1714)Show SMILES COc1cc(cc(CO)c1OCC(=O)N1CCC(C1)Oc1cccc(c1)C(=O)N(C)C)-c1cccc2[nH]ncc12 | PDB
MMDB
NCI pathway
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| 24 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Baylor College of Medicine
| Assay Description
To determine the Ki values of active compounds, 25 nM Mpro was mixed with increasing concentrations of compounds (from 4 nM to 4,000 nM with twofold ... |
Proc Natl Acad Sci U S A 118: (2021)
Article DOI: 10.1073/pnas.2111172118
BindingDB Entry DOI: 10.7270/Q2W380FK |
More data for this
Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50180525
((R)-2-(2-chlorophenyl)-1-((S)-morpholin-2-yl)-1-ph...)Show InChI InChI=1S/C18H20ClNO2/c19-16-9-5-4-6-14(16)12-18(21,15-7-2-1-3-8-15)17-13-20-10-11-22-17/h1-9,17,20-21H,10-13H2/t17-,18+/m0/s1 | Reactome pathway
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| 30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Eli Lilly and Company
Curated by ChEMBL
| Assay Description
Binding affinity to NET |
Bioorg Med Chem Lett 16: 2022-5 (2006)
Article DOI: 10.1016/j.bmcl.2005.12.061
BindingDB Entry DOI: 10.7270/Q21J9BJ5 |
More data for this
Ligand-Target Pair | |
Replicase polyprotein 1ab
(2019-nCoV) | BDBM484197
(CDD-1976 | WO2023004291, Compound CDD-1976)Show InChI InChI=1S/C18H17N3O3/c1-21(2)18(23)11-24-17-7-6-12(8-13(17)10-22)14-4-3-5-16-15(14)9-19-20-16/h3-10H,11H2,1-2H3,(H,19,20) | PDB
MMDB
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| 42 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Baylor College of Medicine
| Assay Description
To determine the Ki values of active compounds, 25 nM Mpro was mixed with increasing concentrations of compounds (from 4 nM to 4,000 nM with twofold ... |
Proc Natl Acad Sci U S A 118: (2021)
Article DOI: 10.1073/pnas.2111172118
BindingDB Entry DOI: 10.7270/Q2W380FK |
More data for this
Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50180522
((R)-1-((S)-morpholin-2-yl)-1-phenyl-2-(2-(trifluor...)Show SMILES O[C@@](Cc1ccccc1SC(F)(F)F)([C@@H]1CNCCO1)c1ccccc1 Show InChI InChI=1S/C19H20F3NO2S/c20-19(21,22)26-16-9-5-4-6-14(16)12-18(24,15-7-2-1-3-8-15)17-13-23-10-11-25-17/h1-9,17,23-24H,10-13H2/t17-,18+/m0/s1 | Reactome pathway
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| CHEMBL
PC cid
PC sid
UniChem
Patents
| Article
PubMed
| 54.4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Eli Lilly and Company
Curated by ChEMBL
| Assay Description
Binding affinity to NET |
Bioorg Med Chem Lett 16: 2022-5 (2006)
Article DOI: 10.1016/j.bmcl.2005.12.061
BindingDB Entry DOI: 10.7270/Q21J9BJ5 |
More data for this
Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50180524
((R)-2-(2-methoxyphenyl)-1-((S)-morpholin-2-yl)-1-p...)Show InChI InChI=1S/C19H23NO3/c1-22-17-10-6-5-7-15(17)13-19(21,16-8-3-2-4-9-16)18-14-20-11-12-23-18/h2-10,18,20-21H,11-14H2,1H3/t18-,19+/m0/s1 | Reactome pathway
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| CHEMBL
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PC sid
UniChem
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| Article
PubMed
| 56 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Eli Lilly and Company
Curated by ChEMBL
| Assay Description
Binding affinity to NET |
Bioorg Med Chem Lett 16: 2022-5 (2006)
Article DOI: 10.1016/j.bmcl.2005.12.061
BindingDB Entry DOI: 10.7270/Q21J9BJ5 |
More data for this
Ligand-Target Pair | |
Replicase polyprotein 1ab
(2019-nCoV) | BDBM484196
(CDD-1713 | WO2023004291, Compound CDD-1713)Show SMILES COc1cc(cc(C=O)c1OCC(=O)N(C)C)-c1cccc2[nH]ncc12 Show InChI InChI=1S/C19H19N3O4/c1-22(2)18(24)11-26-19-13(10-23)7-12(8-17(19)25-3)14-5-4-6-16-15(14)9-20-21-16/h4-10H,11H2,1-3H3,(H,20,21) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
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| PC cid
PC sid
PDB
UniChem
| Article
PubMed
| 65 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Baylor College of Medicine
| Assay Description
To determine the Ki values of active compounds, 25 nM Mpro was mixed with increasing concentrations of compounds (from 4 nM to 4,000 nM with twofold ... |
Proc Natl Acad Sci U S A 118: (2021)
Article DOI: 10.1073/pnas.2111172118
BindingDB Entry DOI: 10.7270/Q2W380FK |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Electrophorus electricus (Electric eel)) | BDBM50435960
(CHEMBL2391486)Show SMILES Cc1cc(=O)oc2cc(OCCN3CCN(CC(=O)Nc4c5CCCCc5nc5ccccc45)CC3)ccc12 Show InChI InChI=1S/C31H34N4O4/c1-21-18-30(37)39-28-19-22(10-11-23(21)28)38-17-16-34-12-14-35(15-13-34)20-29(36)33-31-24-6-2-4-8-26(24)32-27-9-5-3-7-25(27)31/h2,4,6,8,10-11,18-19H,3,5,7,9,12-17,20H2,1H3,(H,32,33,36) | UniProtKB/SwissProt
GoogleScholar
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| CHEMBL
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PC sid
UniChem
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| Article
PubMed
| 81 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
China Pharmaceutical University
Curated by ChEMBL
| Assay Description
Competitive inhibition of electric eel AChE using acetylthiocholine as substrate by Lineweaver-Burk plot analysis |
Eur J Med Chem 64: 540-53 (2013)
Article DOI: 10.1016/j.ejmech.2013.03.051
BindingDB Entry DOI: 10.7270/Q2H996KW |
More data for this
Ligand-Target Pair | |
Bifunctional epoxide hydrolase 2
(Homo sapiens (Human)) | BDBM50100530
(CHEMBL3327079)Show SMILES CC[C@H](C)C(=O)N1CCC(CC1)NC(=O)Cc1ccc(OC(F)(F)F)cc1 |r| Show InChI InChI=1S/C19H25F3N2O3/c1-3-13(2)18(26)24-10-8-15(9-11-24)23-17(25)12-14-4-6-16(7-5-14)27-19(20,21)22/h4-7,13,15H,3,8-12H2,1-2H3,(H,23,25)/t13-/m0/s1 | PDB
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| Article
PubMed
| 111 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50180527
((R)-1-((S)-morpholin-2-yl)-1,2-diphenylethanol | C...)Show InChI InChI=1S/C18H21NO2/c20-18(16-9-5-2-6-10-16,17-14-19-11-12-21-17)13-15-7-3-1-4-8-15/h1-10,17,19-20H,11-14H2/t17-,18+/m0/s1 | Reactome pathway
KEGG
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| CHEMBL
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PC sid
UniChem
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PubMed
| 148 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Eli Lilly and Company
Curated by ChEMBL
| Assay Description
Binding affinity to NET |
Bioorg Med Chem Lett 16: 2022-5 (2006)
Article DOI: 10.1016/j.bmcl.2005.12.061
BindingDB Entry DOI: 10.7270/Q21J9BJ5 |
More data for this
Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50180524
((R)-2-(2-methoxyphenyl)-1-((S)-morpholin-2-yl)-1-p...)Show InChI InChI=1S/C19H23NO3/c1-22-17-10-6-5-7-15(17)13-19(21,16-8-3-2-4-9-16)18-14-20-11-12-23-18/h2-10,18,20-21H,11-14H2,1H3/t18-,19+/m0/s1 | Reactome pathway
KEGG
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| CHEMBL
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UniChem
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| Article
PubMed
| 156 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Eli Lilly and Company
Curated by ChEMBL
| Assay Description
Binding affinity to NET |
Bioorg Med Chem Lett 16: 2022-5 (2006)
Article DOI: 10.1016/j.bmcl.2005.12.061
BindingDB Entry DOI: 10.7270/Q21J9BJ5 |
More data for this
Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50180524
((R)-2-(2-methoxyphenyl)-1-((S)-morpholin-2-yl)-1-p...)Show InChI InChI=1S/C19H23NO3/c1-22-17-10-6-5-7-15(17)13-19(21,16-8-3-2-4-9-16)18-14-20-11-12-23-18/h2-10,18,20-21H,11-14H2,1H3/t18-,19+/m0/s1 | Reactome pathway
KEGG
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| 161 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Eli Lilly and Company
Curated by ChEMBL
| Assay Description
Binding affinity to NET |
Bioorg Med Chem Lett 16: 2022-5 (2006)
Article DOI: 10.1016/j.bmcl.2005.12.061
BindingDB Entry DOI: 10.7270/Q21J9BJ5 |
More data for this
Ligand-Target Pair | |
Signal transducer and activator of transcription 3
(Homo sapiens (Human)) | BDBM50236733
(CHEMBL4096680)Show SMILES NS(=O)(=O)c1cccc2C(=O)C(Nc3ccccc3N3CCNCC3)=CC(=O)c12 |c:26| Show InChI InChI=1S/C20H20N4O4S/c21-29(27,28)18-7-3-4-13-19(18)17(25)12-15(20(13)26)23-14-5-1-2-6-16(14)24-10-8-22-9-11-24/h1-7,12,22-23H,8-11H2,(H2,21,27,28) | PDB
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PubMed
| 440 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The Ohio State University
Curated by ChEMBL
| Assay Description
Displacement of 5-FAM-SpYLPQTV from STAT3 (unknown origin) at pY705 site after 30 mins by fluorescence polarization assay |
J Med Chem 60: 2718-2731 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01489
BindingDB Entry DOI: 10.7270/Q2N3007P |
More data for this
Ligand-Target Pair | |
Tyrosine-protein phosphatase non-receptor type 1
(Homo sapiens (Human)) | BDBM50401506
(CHEMBL2205895)Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)c5c(C[C@]4(C)[C@H]3CC[C@]12C)cnn5-c1ccccc1 |r,t:13| Show InChI InChI=1S/C33H44N2O2/c1-21(11-16-29(36)37)25-13-14-26-24-12-15-28-31(2,3)30-22(20-34-35(30)23-9-7-6-8-10-23)19-33(28,5)27(24)17-18-32(25,26)4/h6-10,15,20-21,24-27H,11-14,16-19H2,1-5H3,(H,36,37)/t21-,24+,25-,26+,27+,32-,33-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
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| CHEMBL
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UniChem
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PubMed
| 840 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
East China Normal University
Curated by ChEMBL
| Assay Description
Competitive inhibition of PTP1B by para-nitrophenyl phosphate release assay |
Bioorg Med Chem Lett 22: 7237-42 (2012)
Article DOI: 10.1016/j.bmcl.2012.09.040
BindingDB Entry DOI: 10.7270/Q2JH3NCP |
More data for this
Ligand-Target Pair | |
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