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Patent code US9139593

Compile Data Set for Download or QSAR
Found 21 hits of Enzyme Inhibition Constant Data   
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
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM181771
PNG
(US9139593, 3)
Show SMILES Clc1ccc(CNC(=O)N2CC3(C2)CN(C3)S(=O)(=O)c2ccccc2)c(Cl)c1
Show InChI InChI=1S/C19H19Cl2N3O3S/c20-15-7-6-14(17(21)8-15)9-22-18(25)23-10-19(11-23)12-24(13-19)28(26,27)16-4-2-1-3-5-16/h1-8H,9-13H2,(H,22,25)
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US Patent
n/an/a 79n/an/an/an/a7.025



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
Test compounds (1.6 mM stock in DMSO) were diluted 3 fold in series in DMSO and 0.8 microliters per well were added into 384-well NBS microplates (Co...

US Patent US9139593 (2015)


BindingDB Entry DOI: 10.7270/Q2610Z3R
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM181775
PNG
(US9139593, 7)
Show SMILES Clc1ccc(CNC(=O)N2CC3(CCN3c3ncccn3)C2)c(Cl)c1
Show InChI InChI=1S/C17H17Cl2N5O/c18-13-3-2-12(14(19)8-13)9-22-16(25)23-10-17(11-23)4-7-24(17)15-20-5-1-6-21-15/h1-3,5-6,8H,4,7,9-11H2,(H,22,25)
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n/an/a 125n/an/an/an/a7.025



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
Test compounds (1.6 mM stock in DMSO) were diluted 3 fold in series in DMSO and 0.8 microliters per well were added into 384-well NBS microplates (Co...

US Patent US9139593 (2015)


BindingDB Entry DOI: 10.7270/Q2610Z3R
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM181786
PNG
(US9139593, 18)
Show SMILES Clc1ccc(CNC(=O)N2CC3CN(C3C2)C(=O)c2ccccc2)c(Cl)c1
Show InChI InChI=1S/C20H19Cl2N3O2/c21-16-7-6-14(17(22)8-16)9-23-20(27)24-10-15-11-25(18(15)12-24)19(26)13-4-2-1-3-5-13/h1-8,15,18H,9-12H2,(H,23,27)
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n/an/a 183n/an/an/an/a7.025



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
Test compounds (1.6 mM stock in DMSO) were diluted 3 fold in series in DMSO and 0.8 microliters per well were added into 384-well NBS microplates (Co...

US Patent US9139593 (2015)


BindingDB Entry DOI: 10.7270/Q2610Z3R
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM181787
PNG
(US9139593, 19)
Show SMILES Clc1ccc(CNC(=O)N2CC3CN(C3C2)S(=O)(=O)c2ccccc2)c(Cl)c1
Show InChI InChI=1S/C19H19Cl2N3O3S/c20-15-7-6-13(17(21)8-15)9-22-19(25)23-10-14-11-24(18(14)12-23)28(26,27)16-4-2-1-3-5-16/h1-8,14,18H,9-12H2,(H,22,25)
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n/an/a 238n/an/an/an/a7.025



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
Test compounds (1.6 mM stock in DMSO) were diluted 3 fold in series in DMSO and 0.8 microliters per well were added into 384-well NBS microplates (Co...

US Patent US9139593 (2015)


BindingDB Entry DOI: 10.7270/Q2610Z3R
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM181769
PNG
(US9139593, 1)
Show SMILES Clc1ccc(CNC(=O)N2CC3(C2)CN(C3)C(=O)c2ccccc2)c(Cl)c1
Show InChI InChI=1S/C20H19Cl2N3O2/c21-16-7-6-15(17(22)8-16)9-23-19(27)25-12-20(13-25)10-24(11-20)18(26)14-4-2-1-3-5-14/h1-8H,9-13H2,(H,23,27)
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n/an/a 241n/an/an/an/a7.025



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
Test compounds (1.6 mM stock in DMSO) were diluted 3 fold in series in DMSO and 0.8 microliters per well were added into 384-well NBS microplates (Co...

US Patent US9139593 (2015)


BindingDB Entry DOI: 10.7270/Q2610Z3R
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM181780
PNG
(US9139593, 12)
Show SMILES FC(F)(F)Oc1ccccc1CNC(=O)N1CC2(CCN2S(=O)(=O)c2ccc(Cl)cc2)C1
Show InChI InChI=1S/C20H19ClF3N3O4S/c21-15-5-7-16(8-6-15)32(29,30)27-10-9-19(27)12-26(13-19)18(28)25-11-14-3-1-2-4-17(14)31-20(22,23)24/h1-8H,9-13H2,(H,25,28)
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n/an/a 243n/an/an/an/a7.025



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
Test compounds (1.6 mM stock in DMSO) were diluted 3 fold in series in DMSO and 0.8 microliters per well were added into 384-well NBS microplates (Co...

US Patent US9139593 (2015)


BindingDB Entry DOI: 10.7270/Q2610Z3R
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM181773
PNG
(US9139593, 5)
Show SMILES Fc1ccc(cc1)S(=O)(=O)N1CCC11CN(C1)C(=O)NCc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C19H18Cl2FN3O3S/c20-14-2-1-13(17(21)9-14)10-23-18(26)24-11-19(12-24)7-8-25(19)29(27,28)16-5-3-15(22)4-6-16/h1-6,9H,7-8,10-12H2,(H,23,26)
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n/an/a 284n/an/an/an/a7.025



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
Test compounds (1.6 mM stock in DMSO) were diluted 3 fold in series in DMSO and 0.8 microliters per well were added into 384-well NBS microplates (Co...

US Patent US9139593 (2015)


BindingDB Entry DOI: 10.7270/Q2610Z3R
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM181783
PNG
(US9139593, 15)
Show SMILES Clc1ccccc1S(=O)(=O)N1C[C@]2(CC[C@@H]2C(=O)NCCCc2ccccc2)C1 |r|
Show InChI InChI=1S/C22H25ClN2O3S/c23-19-10-4-5-11-20(19)29(27,28)25-15-22(16-25)13-12-18(22)21(26)24-14-6-9-17-7-2-1-3-8-17/h1-5,7-8,10-11,18H,6,9,12-16H2,(H,24,26)/t18-/m1/s1
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n/an/a 288n/an/an/an/a7.025



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
Test compounds (1.6 mM stock in DMSO) were diluted 3 fold in series in DMSO and 0.8 microliters per well were added into 384-well NBS microplates (Co...

US Patent US9139593 (2015)


BindingDB Entry DOI: 10.7270/Q2610Z3R
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM181774
PNG
(US9139593, 6)
Show SMILES Clc1ccc(cc1)S(=O)(=O)N1CC2(CCN2C(=O)NCc2ccc(Cl)cc2Cl)C1
Show InChI InChI=1S/C19H18Cl3N3O3S/c20-14-3-5-16(6-4-14)29(27,28)24-11-19(12-24)7-8-25(19)18(26)23-10-13-1-2-15(21)9-17(13)22/h1-6,9H,7-8,10-12H2,(H,23,26)
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n/an/a 321n/an/an/an/a7.025



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
Test compounds (1.6 mM stock in DMSO) were diluted 3 fold in series in DMSO and 0.8 microliters per well were added into 384-well NBS microplates (Co...

US Patent US9139593 (2015)


BindingDB Entry DOI: 10.7270/Q2610Z3R
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM181789
PNG
(US9139593, 21)
Show SMILES OC(=O)c1ccc(cc1)N1CC2CN(CC12)C(=O)NCc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C20H19Cl2N3O3/c21-15-4-1-13(17(22)7-15)8-23-20(28)24-9-14-10-25(18(14)11-24)16-5-2-12(3-6-16)19(26)27/h1-7,14,18H,8-11H2,(H,23,28)(H,26,27)
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n/an/a 351n/an/an/an/a7.025



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
Test compounds (1.6 mM stock in DMSO) were diluted 3 fold in series in DMSO and 0.8 microliters per well were added into 384-well NBS microplates (Co...

US Patent US9139593 (2015)


BindingDB Entry DOI: 10.7270/Q2610Z3R
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM181788
PNG
(US9139593, 20)
Show SMILES Clc1ccc(CNC(=O)N2CC3CN(C3C2)c2ncccn2)c(Cl)c1
Show InChI InChI=1S/C17H17Cl2N5O/c18-13-3-2-11(14(19)6-13)7-22-17(25)23-8-12-9-24(15(12)10-23)16-20-4-1-5-21-16/h1-6,12,15H,7-10H2,(H,22,25)
PDB

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n/an/a 361n/an/an/an/a7.025



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
Test compounds (1.6 mM stock in DMSO) were diluted 3 fold in series in DMSO and 0.8 microliters per well were added into 384-well NBS microplates (Co...

US Patent US9139593 (2015)


BindingDB Entry DOI: 10.7270/Q2610Z3R
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM181781
PNG
(US9139593, 13)
Show SMILES FC(F)(F)c1ccccc1S(=O)(=O)N1CCC11CN(C1)C(=O)NCCCc1ccccc1
Show InChI InChI=1S/C22H24F3N3O3S/c23-22(24,25)18-10-4-5-11-19(18)32(30,31)28-14-12-21(28)15-27(16-21)20(29)26-13-6-9-17-7-2-1-3-8-17/h1-5,7-8,10-11H,6,9,12-16H2,(H,26,29)
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n/an/a 476n/an/an/an/a7.025



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
Test compounds (1.6 mM stock in DMSO) were diluted 3 fold in series in DMSO and 0.8 microliters per well were added into 384-well NBS microplates (Co...

US Patent US9139593 (2015)


BindingDB Entry DOI: 10.7270/Q2610Z3R
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM181779
PNG
(US9139593, 11)
Show SMILES Clc1ccc(cc1)S(=O)(=O)N1CCC11CN(C1)C(=O)NCc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C19H18Cl3N3O3S/c20-14-3-5-16(6-4-14)29(27,28)25-8-7-19(25)11-24(12-19)18(26)23-10-13-1-2-15(21)9-17(13)22/h1-6,9H,7-8,10-12H2,(H,23,26)
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n/an/a 640n/an/an/an/a7.025



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
Test compounds (1.6 mM stock in DMSO) were diluted 3 fold in series in DMSO and 0.8 microliters per well were added into 384-well NBS microplates (Co...

US Patent US9139593 (2015)


BindingDB Entry DOI: 10.7270/Q2610Z3R
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM181785
PNG
(US9139593, 17)
Show SMILES Clc1ccc(cc1)S(=O)(=O)N1C[C@]2(CC[C@@H]2NC(=O)NCc2ccc(Cl)cc2Cl)C1 |r|
Show InChI InChI=1S/C20H20Cl3N3O3S/c21-14-3-5-16(6-4-14)30(28,29)26-11-20(12-26)8-7-18(20)25-19(27)24-10-13-1-2-15(22)9-17(13)23/h1-6,9,18H,7-8,10-12H2,(H2,24,25,27)/t18-/m0/s1
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n/an/a 678n/an/an/an/a7.025



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
Test compounds (1.6 mM stock in DMSO) were diluted 3 fold in series in DMSO and 0.8 microliters per well were added into 384-well NBS microplates (Co...

US Patent US9139593 (2015)


BindingDB Entry DOI: 10.7270/Q2610Z3R
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM181770
PNG
(US9139593, 2)
Show SMILES OC(=O)c1ccc(cc1)N1CC2(CN(C2)C(=O)NCc2ccc(Cl)cc2Cl)C1
Show InChI InChI=1S/C20H19Cl2N3O3/c21-15-4-1-14(17(22)7-15)8-23-19(28)25-11-20(12-25)9-24(10-20)16-5-2-13(3-6-16)18(26)27/h1-7H,8-12H2,(H,23,28)(H,26,27)
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n/an/a 1.26E+3n/an/an/an/a7.025



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
Test compounds (1.6 mM stock in DMSO) were diluted 3 fold in series in DMSO and 0.8 microliters per well were added into 384-well NBS microplates (Co...

US Patent US9139593 (2015)


BindingDB Entry DOI: 10.7270/Q2610Z3R
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM181776
PNG
(US9139593, 8)
Show SMILES O=C(NCCCc1ccccc1)N1CC2(CCN2Cc2ccccc2)C1
Show InChI InChI=1S/C22H27N3O/c26-21(23-14-7-12-19-8-3-1-4-9-19)24-17-22(18-24)13-15-25(22)16-20-10-5-2-6-11-20/h1-6,8-11H,7,12-18H2,(H,23,26)
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n/an/a 1.98E+3n/an/an/an/a7.025



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
Test compounds (1.6 mM stock in DMSO) were diluted 3 fold in series in DMSO and 0.8 microliters per well were added into 384-well NBS microplates (Co...

US Patent US9139593 (2015)


BindingDB Entry DOI: 10.7270/Q2610Z3R
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM181777
PNG
(US9139593, 9)
Show SMILES Clc1ccc(cc1)S(=O)(=O)N1CCC11CN(C1)C(=O)NCCCc1ccccc1
Show InChI InChI=1S/C21H24ClN3O3S/c22-18-8-10-19(11-9-18)29(27,28)25-14-12-21(25)15-24(16-21)20(26)23-13-4-7-17-5-2-1-3-6-17/h1-3,5-6,8-11H,4,7,12-16H2,(H,23,26)
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n/an/a 1.99E+3n/an/an/an/a7.025



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
Test compounds (1.6 mM stock in DMSO) were diluted 3 fold in series in DMSO and 0.8 microliters per well were added into 384-well NBS microplates (Co...

US Patent US9139593 (2015)


BindingDB Entry DOI: 10.7270/Q2610Z3R
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM181772
PNG
(US9139593, 4)
Show SMILES Clc1ccc(CNC(=O)N2CC3(C2)CN(C3)c2ncccn2)c(Cl)c1
Show InChI InChI=1S/C17H17Cl2N5O/c18-13-3-2-12(14(19)6-13)7-22-16(25)24-10-17(11-24)8-23(9-17)15-20-4-1-5-21-15/h1-6H,7-11H2,(H,22,25)
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n/an/a 2.32E+3n/an/an/an/a7.025



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
Test compounds (1.6 mM stock in DMSO) were diluted 3 fold in series in DMSO and 0.8 microliters per well were added into 384-well NBS microplates (Co...

US Patent US9139593 (2015)


BindingDB Entry DOI: 10.7270/Q2610Z3R
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM181778
PNG
(US9139593, 10)
Show SMILES Clc1ccc(cc1)S(=O)(=O)N1CCC11CN(C1)C(=O)NC12CC3CC(CC(C3)C1)C2 |TLB:19:20:23:27.26.25,29:20:27:23.24.25,THB:28:20:23:27.26.25,28:26:23:20.29.21,29:24:27:20.28.21|
Show InChI InChI=1S/C22H28ClN3O3S/c23-18-1-3-19(4-2-18)30(28,29)26-6-5-22(26)13-25(14-22)20(27)24-21-10-15-7-16(11-21)9-17(8-15)12-21/h1-4,15-17H,5-14H2,(H,24,27)
PDB

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n/an/a 2.55E+3n/an/an/an/a7.025



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
Test compounds (1.6 mM stock in DMSO) were diluted 3 fold in series in DMSO and 0.8 microliters per well were added into 384-well NBS microplates (Co...

US Patent US9139593 (2015)


BindingDB Entry DOI: 10.7270/Q2610Z3R
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM181784
PNG
(US9139593, 16)
Show SMILES Clc1ccc(cc1)S(=O)(=O)N1C[C@]2(CC[C@H]2NC(=O)NCc2ccc(Cl)cc2Cl)C1 |r|
Show InChI InChI=1S/C20H20Cl3N3O3S/c21-14-3-5-16(6-4-14)30(28,29)26-11-20(12-26)8-7-18(20)25-19(27)24-10-13-1-2-15(22)9-17(13)23/h1-6,9,18H,7-8,10-12H2,(H2,24,25,27)/t18-/m1/s1
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n/an/a 2.69E+3n/an/an/an/a7.025



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
Test compounds (1.6 mM stock in DMSO) were diluted 3 fold in series in DMSO and 0.8 microliters per well were added into 384-well NBS microplates (Co...

US Patent US9139593 (2015)


BindingDB Entry DOI: 10.7270/Q2610Z3R
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM181782
PNG
(US9139593, 14)
Show SMILES Clc1ccccc1S(=O)(=O)N1C[C@]2(CC[C@H]2C(=O)NCCCc2ccccc2)C1 |r|
Show InChI InChI=1S/C22H25ClN2O3S/c23-19-10-4-5-11-20(19)29(27,28)25-15-22(16-25)13-12-18(22)21(26)24-14-6-9-17-7-2-1-3-8-17/h1-5,7-8,10-11,18H,6,9,12-16H2,(H,24,26)/t18-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
US Patent
n/an/a 2.79E+3n/an/an/an/a7.025



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
Test compounds (1.6 mM stock in DMSO) were diluted 3 fold in series in DMSO and 0.8 microliters per well were added into 384-well NBS microplates (Co...

US Patent US9139593 (2015)


BindingDB Entry DOI: 10.7270/Q2610Z3R
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%