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Patent code US9029401

Compile Data Set for Download or QSAR
Found 58 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))		BDBM158492
PNG
(US9029401, 2318)
Show SMILES CC(C)(C)OC(=O)c1cc(O[C@@H]2CC[C@@H](CC2)NC(=O)Nc2ccc(Cl)c(c2)C(F)(F)F)ccn1 |r,wD:14.17,11.10,(12.21,.77,;10.67,.77,;10.67,2.31,;10.67,-.77,;9.13,.77,;7.8,1.54,;7.8,3.08,;6.46,.77,;5.13,1.54,;3.79,.77,;2.46,1.54,;1.13,.77,;1.13,-.77,;-.21,-1.54,;-1.54,-.77,;-1.54,.77,;-.21,1.54,;-2.87,-1.54,;-4.21,-.77,;-4.21,.77,;-5.54,-1.54,;-6.87,-.77,;-6.87,.77,;-8.21,1.54,;-9.54,.77,;-10.88,1.54,;-9.54,-.77,;-8.21,-1.54,;-10.88,-1.54,;-12.21,-.77,;-10.88,-3.08,;-12.21,-2.31,;3.79,-.77,;5.13,-1.54,;6.46,-.77,)|
Show InChI InChI=1S/C24H27ClF3N3O4/c1-23(2,3)35-21(32)20-13-17(10-11-29-20)34-16-7-4-14(5-8-16)30-22(33)31-15-6-9-19(25)18(12-15)24(26,27)28/h6,9-14,16H,4-5,7-8H2,1-3H3,(H2,30,31,33)/t14-,16+
PDB

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The Regents of the University of California

US Patent


Assay Description
See reference (Jones, P. D.; Wolf, N. M.; Morisseau, C.; Whetstone, P.; Hock, B.; Hammock, B. D. Anal. Biochem. 343:66-75; 2005) for sEH assay.

US Patent US9029401 (2015)


BindingDB Entry DOI: 10.7270/Q24Q7SR4
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM158497
PNG
(US9029401, 2578)
Show SMILES FC(F)(F)Oc1ccc(NC(=O)N[C@H]2CC[C@@H](CC2)Oc2ccnc(c2)C(=O)N2CCCC2)cc1 |r,wU:16.19,wD:13.12,(-12.52,.77,;-11.19,,;-11.19,-1.54,;-12.52,-.77,;-9.85,.77,;-8.52,,;-7.19,.77,;-5.85,,;-5.85,-1.54,;-4.52,-2.31,;-3.19,-1.54,;-3.19,,;-1.85,-2.31,;-.52,-1.54,;.82,-2.31,;2.15,-1.54,;2.15,,;.82,.77,;-.52,,;3.48,.77,;4.82,,;4.82,-1.54,;6.15,-2.31,;7.48,-1.54,;7.48,,;6.15,.77,;8.82,.77,;8.82,2.31,;10.15,,;10.15,-1.54,;11.62,-2.02,;12.52,-.77,;11.62,.48,;-7.19,-2.31,;-8.52,-1.54,)|
Show InChI InChI=1S/C24H27F3N4O4/c25-24(26,27)35-19-9-5-17(6-10-19)30-23(33)29-16-3-7-18(8-4-16)34-20-11-12-28-21(15-20)22(32)31-13-1-2-14-31/h5-6,9-12,15-16,18H,1-4,7-8,13-14H2,(H2,29,30,33)/t16-,18-
PDB

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US Patent


Assay Description
See reference (Jones, P. D.; Wolf, N. M.; Morisseau, C.; Whetstone, P.; Hock, B.; Hammock, B. D. Anal. Biochem. 343:66-75; 2005) for sEH assay.

US Patent US9029401 (2015)


BindingDB Entry DOI: 10.7270/Q24Q7SR4
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM158496
PNG
(US9029401, 2577)
Show SMILES CCN(CC)C(=O)c1cc(O[C@H]2CC[C@@H](CC2)NC(=O)Nc2ccc(OC(F)(F)F)cc2)ccn1 |r,wU:11.10,wD:14.17,(11.34,-2.31,;10,-1.54,;10,,;11.34,.77,;12.67,,;8.67,.77,;8.67,2.31,;7.34,,;6,.77,;4.67,,;3.33,.77,;2,,;2,-1.54,;.67,-2.31,;-.67,-1.54,;-.67,,;.67,.77,;-2,-2.31,;-3.33,-1.54,;-3.33,,;-4.67,-2.31,;-6,-1.54,;-6,,;-7.34,.77,;-8.67,,;-10,.77,;-11.34,,;-12.67,.77,;-11.34,-1.54,;-12.67,-.77,;-8.67,-1.54,;-7.34,-2.31,;4.67,-1.54,;6,-2.31,;7.34,-1.54,)|
Show InChI InChI=1S/C24H29F3N4O4/c1-3-31(4-2)22(32)21-15-20(13-14-28-21)34-18-9-5-16(6-10-18)29-23(33)30-17-7-11-19(12-8-17)35-24(25,26)27/h7-8,11-16,18H,3-6,9-10H2,1-2H3,(H2,29,30,33)/t16-,18-
PDB

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US Patent


Assay Description
See reference (Jones, P. D.; Wolf, N. M.; Morisseau, C.; Whetstone, P.; Hock, B.; Hammock, B. D. Anal. Biochem. 343:66-75; 2005) for sEH assay.

US Patent US9029401 (2015)


BindingDB Entry DOI: 10.7270/Q24Q7SR4
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM50436435
PNG
(CHEMBL2397139 | US9029401, 2225)
Show SMILES CNC(=O)c1ccc(O[C@H]2CC[C@@H](CC2)NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1 |r,wU:9.8,wD:12.15,TLB:18:19:22:26.25.24,THB:20:21:24:28.19.27,20:19:22.21.26:24,27:19:22:26.25.24,27:25:22:28.20.19,(20.94,-45.42,;19.61,-44.65,;19.61,-43.11,;20.95,-42.34,;18.28,-42.34,;16.94,-43.1,;15.61,-42.33,;15.62,-40.79,;14.28,-40.01,;12.95,-40.78,;12.95,-42.32,;11.62,-43.08,;10.29,-42.32,;10.29,-40.78,;11.62,-40,;8.96,-43.09,;7.62,-42.32,;7.62,-40.78,;6.29,-43.09,;4.96,-42.33,;3.94,-43.6,;2.54,-43.04,;1.03,-43.46,;2.23,-42.18,;2.22,-40.7,;3.57,-40.22,;2.53,-41.45,;4.97,-40.8,;3.56,-42.67,;16.94,-40.02,;18.28,-40.79,)|
Show InChI InChI=1S/C25H35N3O3/c1-26-23(29)19-2-6-21(7-3-19)31-22-8-4-20(5-9-22)27-24(30)28-25-13-16-10-17(14-25)12-18(11-16)15-25/h2-3,6-7,16-18,20,22H,4-5,8-15H2,1H3,(H,26,29)(H2,27,28,30)/t16?,17?,18?,20-,22-,25?
PDB

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US Patent


Assay Description
See reference (Jones, P. D.; Wolf, N. M.; Morisseau, C.; Whetstone, P.; Hock, B.; Hammock, B. D. Anal. Biochem. 343:66-75; 2005) for sEH assay.

US Patent US9029401 (2015)


BindingDB Entry DOI: 10.7270/Q24Q7SR4
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM158488
PNG
(US9029401, 2278 (t-CUPM))
Show SMILES CNC(=O)c1cc(O[C@H]2CCC(CC2)NC(=O)Nc2ccc(Cl)c(c2)C(F)(F)F)ccn1 |r,wU:8.7,(11.34,1.54,;10,.77,;8.67,1.54,;8.67,3.08,;7.34,.77,;6,1.54,;4.67,.77,;3.33,1.54,;2,.77,;2,-.77,;.67,-1.54,;-.67,-.77,;-.67,.77,;.67,1.54,;-2,-1.54,;-3.33,-.77,;-3.33,.77,;-4.67,-1.54,;-6,-.77,;-6,.77,;-7.34,1.54,;-8.67,.77,;-10,1.54,;-8.67,-.77,;-7.34,-1.54,;-10,-1.54,;-11.34,-.77,;-10,-3.08,;-11.34,-2.31,;4.67,-.77,;6,-1.54,;7.34,-.77,)|
Show InChI InChI=1S/C21H22ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h4,7-12,14H,2-3,5-6H2,1H3,(H,26,30)(H2,28,29,31)/t12?,14-
PDB

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US Patent


Assay Description
See reference (Jones, P. D.; Wolf, N. M.; Morisseau, C.; Whetstone, P.; Hock, B.; Hammock, B. D. Anal. Biochem. 343:66-75; 2005) for sEH assay.

US Patent US9029401 (2015)


BindingDB Entry DOI: 10.7270/Q24Q7SR4
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM158486
PNG
(US9029401, 2228)
Show SMILES CNC(=O)c1ccc(O[C@H]2CCC(CC2)NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1 |r,wD:9.8,(10.67,-.77,;9.34,,;8,-.77,;8,-2.31,;6.67,,;5.33,-.77,;4,,;4,1.54,;2.67,2.31,;1.33,1.54,;,2.31,;-1.33,1.54,;-1.33,,;,-.77,;1.33,,;-2.67,-.77,;-4,,;-4,1.54,;-5.33,-.77,;-6.67,,;-6.67,1.54,;-8,2.31,;-9.34,1.54,;-10.67,2.31,;-10.67,3.85,;-10.67,5.39,;-9.34,4.62,;-12,4.62,;-9.34,,;-8,-.77,;5.33,2.31,;6.67,1.54,)|
Show InChI InChI=1S/C22H24F3N3O4/c1-26-20(29)14-2-8-17(9-3-14)31-18-10-4-15(5-11-18)27-21(30)28-16-6-12-19(13-7-16)32-22(23,24)25/h2-3,6-9,12-13,15,18H,4-5,10-11H2,1H3,(H,26,29)(H2,27,28,30)/t15?,18-
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US Patent


Assay Description
See reference (Jones, P. D.; Wolf, N. M.; Morisseau, C.; Whetstone, P.; Hock, B.; Hammock, B. D. Anal. Biochem. 343:66-75; 2005) for sEH assay.

US Patent US9029401 (2015)


BindingDB Entry DOI: 10.7270/Q24Q7SR4
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM50436431
PNG
(CHEMBL2397149 | US9029401, 2576)
Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(OC(F)(F)F)cc3)cc2)ccn1
Show InChI InChI=1S/C21H17F3N4O4/c1-25-19(29)18-12-17(10-11-26-18)31-15-6-2-13(3-7-15)27-20(30)28-14-4-8-16(9-5-14)32-21(22,23)24/h2-12H,1H3,(H,25,29)(H2,27,28,30)
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US Patent


Assay Description
See reference (Jones, P. D.; Wolf, N. M.; Morisseau, C.; Whetstone, P.; Hock, B.; Hammock, B. D. Anal. Biochem. 343:66-75; 2005) for sEH assay.

US Patent US9029401 (2015)


BindingDB Entry DOI: 10.7270/Q24Q7SR4
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM158493
PNG
(US9029401, 2319 (c-CUPM))
Show SMILES CNC(=O)c1cc(O[C@H]2CCC(CC2)NC(=O)Nc2ccc(Cl)c(c2)C(F)(F)F)ccn1 |r,wD:8.7,(11.34,1.54,;10,.77,;8.67,1.54,;8.67,3.08,;7.34,.77,;6,1.54,;4.67,.77,;3.33,1.54,;2,.77,;.67,1.54,;-.67,.77,;-.67,-.77,;.67,-1.54,;2,-.77,;-2,-1.54,;-3.33,-.77,;-3.33,.77,;-4.67,-1.54,;-6,-.77,;-6,.77,;-7.34,1.54,;-8.67,.77,;-10,1.54,;-8.67,-.77,;-7.34,-1.54,;-10,-1.54,;-11.34,-.77,;-10,-3.08,;-11.34,-2.31,;4.67,-.77,;6,-1.54,;7.34,-.77,)|
Show InChI InChI=1S/C21H22ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h4,7-12,14H,2-3,5-6H2,1H3,(H,26,30)(H2,28,29,31)/t12?,14-
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US Patent


Assay Description
See reference (Jones, P. D.; Wolf, N. M.; Morisseau, C.; Whetstone, P.; Hock, B.; Hammock, B. D. Anal. Biochem. 343:66-75; 2005) for sEH assay.

US Patent US9029401 (2015)


BindingDB Entry DOI: 10.7270/Q24Q7SR4
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM158491
PNG
(US9029401, 2315)
Show SMILES CC(C)(C)OC(=O)c1ccc(O[C@H]2CC[C@@H](CC2)NC(=O)Nc2ccc(Cl)c(c2)C(F)(F)F)cn1 |r,wU:12.11,wD:15.18,(12.21,,;10.67,,;10.67,1.54,;10.67,-1.54,;9.13,,;7.8,-.77,;7.8,-2.31,;6.46,,;5.13,-.77,;3.79,,;3.79,1.54,;2.46,2.31,;1.13,1.54,;1.13,,;-.21,-.77,;-1.54,,;-1.54,1.54,;-.21,2.31,;-2.87,-.77,;-4.21,,;-4.21,1.54,;-5.54,-.77,;-6.87,,;-6.87,1.54,;-8.21,2.31,;-9.54,1.54,;-10.88,2.31,;-9.54,,;-8.21,-.77,;-10.88,-.77,;-12.21,,;-10.88,-2.31,;-12.21,-1.54,;5.13,2.31,;6.46,1.54,)|
Show InChI InChI=1S/C24H27ClF3N3O4/c1-23(2,3)35-21(32)20-11-9-17(13-29-20)34-16-7-4-14(5-8-16)30-22(33)31-15-6-10-19(25)18(12-15)24(26,27)28/h6,9-14,16H,4-5,7-8H2,1-3H3,(H2,30,31,33)/t14-,16-
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US Patent


Assay Description
See reference (Jones, P. D.; Wolf, N. M.; Morisseau, C.; Whetstone, P.; Hock, B.; Hammock, B. D. Anal. Biochem. 343:66-75; 2005) for sEH assay.

US Patent US9029401 (2015)


BindingDB Entry DOI: 10.7270/Q24Q7SR4
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM158498
PNG
(US9029401, 2579)
Show SMILES FC(F)(F)c1ccc(NC(=O)N[C@H]2CC[C@@H](CC2)Oc2ccc(cc2)C#N)cc1 |r,wU:15.18,wD:12.11,(-10.67,.38,;-9.34,1.15,;-9.34,2.69,;-10.67,1.93,;-8,.38,;-6.67,1.15,;-5.33,.38,;-5.33,-1.16,;-4,-1.93,;-2.67,-1.16,;-2.67,.38,;-1.33,-1.93,;,-1.16,;1.33,-1.93,;2.67,-1.16,;2.67,.38,;1.33,1.15,;,.38,;4,1.15,;5.33,.38,;5.33,-1.16,;6.67,-1.93,;8.06,-1.23,;8,.38,;6.67,1.15,;9.39,-2.01,;10.71,-2.8,;-6.67,-1.93,;-8,-1.16,)|
Show InChI InChI=1S/C21H20F3N3O2/c22-21(23,24)15-3-5-16(6-4-15)26-20(28)27-17-7-11-19(12-8-17)29-18-9-1-14(13-25)2-10-18/h1-6,9-10,17,19H,7-8,11-12H2,(H2,26,27,28)/t17-,19-
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US Patent


Assay Description
See reference (Jones, P. D.; Wolf, N. M.; Morisseau, C.; Whetstone, P.; Hock, B.; Hammock, B. D. Anal. Biochem. 343:66-75; 2005) for sEH assay.

US Patent US9029401 (2015)


BindingDB Entry DOI: 10.7270/Q24Q7SR4
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM50436432
PNG
(CHEMBL2397136 | US9029401, 2287)
Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)ccn1 |TLB:15:16:19:23.22.21,THB:17:18:21:25.16.24,17:16:19.18.23:21,24:16:19:23.22.21,24:22:19:25.17.16|
Show InChI InChI=1S/C24H28N4O3/c1-25-22(29)21-11-20(6-7-26-21)31-19-4-2-18(3-5-19)27-23(30)28-24-12-15-8-16(13-24)10-17(9-15)14-24/h2-7,11,15-17H,8-10,12-14H2,1H3,(H,25,29)(H2,27,28,30)
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The Regents of the University of California

US Patent


Assay Description
See reference (Jones, P. D.; Wolf, N. M.; Morisseau, C.; Whetstone, P.; Hock, B.; Hammock, B. D. Anal. Biochem. 343:66-75; 2005) for sEH assay.

US Patent US9029401 (2015)


BindingDB Entry DOI: 10.7270/Q24Q7SR4
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM158485
PNG
(US10383835, Compound 2228 | US9029401, 2227)
Show SMILES CNC(=O)c1ccc(O[C@H]2CCC(CC2)NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1 |r,wU:9.8,(10.67,-.77,;9.34,,;8,-.77,;8,-2.31,;6.67,,;5.33,-.77,;4,,;4,1.54,;2.67,2.31,;1.33,1.54,;1.33,,;,-.77,;-1.33,,;-1.33,1.54,;,2.31,;-2.67,-.77,;-4,,;-4,1.54,;-5.33,-.77,;-6.67,,;-6.67,1.54,;-8,2.31,;-9.34,1.54,;-10.67,2.31,;-10.67,3.85,;-10.67,5.39,;-9.34,4.62,;-12,4.62,;-9.34,,;-8,-.77,;5.33,2.31,;6.67,1.54,)|
Show InChI InChI=1S/C22H24F3N3O4/c1-26-20(29)14-2-8-17(9-3-14)31-18-10-4-15(5-11-18)27-21(30)28-16-6-12-19(13-7-16)32-22(23,24)25/h2-3,6-9,12-13,15,18H,4-5,10-11H2,1H3,(H,26,29)(H2,27,28,30)/t15?,18-
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The Regents of the University of California

US Patent


Assay Description
See reference (Jones, P. D.; Wolf, N. M.; Morisseau, C.; Whetstone, P.; Hock, B.; Hammock, B. D. Anal. Biochem. 343:66-75; 2005) for sEH assay.

US Patent US9029401 (2015)


BindingDB Entry DOI: 10.7270/Q24Q7SR4
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM158484
PNG
(US9029401, 2221)
Show SMILES OC(=O)c1ccc(O[C@H]2CCC(CC2)NC(=O)Nc2ccc(Cl)c(c2)C(F)(F)F)cc1 |r,wU:8.7,(10.67,,;9.34,-.77,;9.34,-2.31,;8,,;6.67,-.77,;5.33,,;5.33,1.54,;4,2.31,;2.67,1.54,;2.67,,;1.33,-.77,;;,1.54,;1.33,2.31,;-1.33,-.77,;-2.67,,;-2.67,1.54,;-4,-.77,;-5.33,,;-5.33,1.54,;-6.67,2.31,;-8,1.54,;-9.34,2.31,;-8,,;-6.67,-.77,;-9.34,-.77,;-10.67,,;-9.34,-2.31,;-10.67,-1.54,;6.67,2.31,;8,1.54,)|
Show InChI InChI=1S/C21H20ClF3N2O4/c22-18-10-5-14(11-17(18)21(23,24)25)27-20(30)26-13-3-8-16(9-4-13)31-15-6-1-12(2-7-15)19(28)29/h1-2,5-7,10-11,13,16H,3-4,8-9H2,(H,28,29)(H2,26,27,30)/t13?,16-
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The Regents of the University of California

US Patent


Assay Description
See reference (Jones, P. D.; Wolf, N. M.; Morisseau, C.; Whetstone, P.; Hock, B.; Hammock, B. D. Anal. Biochem. 343:66-75; 2005) for sEH assay.

US Patent US9029401 (2015)


BindingDB Entry DOI: 10.7270/Q24Q7SR4
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM158499
PNG
(US9029401, 2580)
Show SMILES Clc1ccc(NC(=O)N[C@H]2CC[C@@H](CC2)Oc2ccc(cc2)C#N)cc1 |r,wU:12.15,wD:9.8,(-10,1.92,;-8.67,1.15,;-7.34,1.92,;-6,1.15,;-6,-.39,;-4.67,-1.16,;-3.33,-.39,;-3.33,1.15,;-2,-1.16,;-.67,-.39,;.67,-1.16,;2,-.39,;2,1.15,;.67,1.92,;-.67,1.15,;3.33,1.92,;4.67,1.15,;4.67,-.39,;6,-1.16,;7.4,-.46,;7.34,1.15,;6,1.92,;8.72,-1.24,;10.05,-2.03,;-7.34,-1.16,;-8.67,-.39,)|
Show InChI InChI=1S/C20H20ClN3O2/c21-15-3-5-16(6-4-15)23-20(25)24-17-7-11-19(12-8-17)26-18-9-1-14(13-22)2-10-18/h1-6,9-10,17,19H,7-8,11-12H2,(H2,23,24,25)/t17-,19-
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The Regents of the University of California

US Patent


Assay Description
See reference (Jones, P. D.; Wolf, N. M.; Morisseau, C.; Whetstone, P.; Hock, B.; Hammock, B. D. Anal. Biochem. 343:66-75; 2005) for sEH assay.

US Patent US9029401 (2015)


BindingDB Entry DOI: 10.7270/Q24Q7SR4
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM50436441
PNG
(CHEMBL2397143 | US9029401, 2575)
Show SMILES CNC(=O)c1cc(O[C@H]2CC[C@@H](CC2)NC(=O)Nc2ccc(OC(F)(F)F)cc2)ccn1 |r,wU:8.7,wD:11.14,(16.58,-24.39,;16.58,-22.85,;15.25,-22.08,;13.92,-22.84,;15.26,-20.54,;13.93,-19.77,;13.94,-18.22,;12.6,-17.45,;11.27,-18.22,;11.27,-19.76,;9.94,-20.52,;8.61,-19.76,;8.61,-18.22,;9.94,-17.44,;7.28,-20.53,;5.94,-19.76,;5.94,-18.22,;4.61,-20.53,;3.28,-19.76,;3.28,-18.22,;1.95,-17.45,;.61,-18.23,;-.72,-17.46,;-.74,-15.92,;-2.06,-15.15,;.61,-15.15,;-.74,-14.37,;.62,-19.77,;1.95,-20.53,;15.26,-17.46,;16.6,-18.22,;16.6,-19.77,)|
Show InChI InChI=1S/C21H23F3N4O4/c1-25-19(29)18-12-17(10-11-26-18)31-15-6-2-13(3-7-15)27-20(30)28-14-4-8-16(9-5-14)32-21(22,23)24/h4-5,8-13,15H,2-3,6-7H2,1H3,(H,25,29)(H2,27,28,30)/t13-,15-
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The Regents of the University of California

US Patent


Assay Description
See reference (Jones, P. D.; Wolf, N. M.; Morisseau, C.; Whetstone, P.; Hock, B.; Hammock, B. D. Anal. Biochem. 343:66-75; 2005) for sEH assay.

US Patent US9029401 (2015)


BindingDB Entry DOI: 10.7270/Q24Q7SR4
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM50436438
PNG
(CHEMBL2397146 | US9029401, 2316)
Show SMILES CNC(=O)c1ccc(O[C@H]2CC[C@@H](CC2)NC(=O)Nc2ccc(Cl)c(c2)C(F)(F)F)cn1 |r,wU:9.8,wD:12.15,(21.22,-29.7,;19.89,-28.92,;18.55,-29.69,;18.55,-31.23,;17.22,-28.92,;15.88,-29.69,;14.55,-28.91,;14.56,-27.37,;13.23,-26.6,;11.89,-27.36,;11.89,-28.9,;10.56,-29.66,;9.23,-28.9,;9.23,-27.36,;10.56,-26.58,;7.9,-29.67,;6.56,-28.91,;6.56,-27.37,;5.23,-29.68,;3.9,-28.91,;2.58,-29.68,;1.24,-28.92,;1.23,-27.37,;-.12,-26.61,;2.57,-26.6,;3.9,-27.37,;2.57,-25.06,;3.9,-24.29,;1.23,-24.29,;2.55,-23.51,;15.89,-26.61,;17.22,-27.37,)|
Show InChI InChI=1S/C21H22ClF3N4O3/c1-26-19(30)18-9-7-15(11-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-8-17(22)16(10-13)21(23,24)25/h4,7-12,14H,2-3,5-6H2,1H3,(H,26,30)(H2,28,29,31)/t12-,14-
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The Regents of the University of California

US Patent


Assay Description
See reference (Jones, P. D.; Wolf, N. M.; Morisseau, C.; Whetstone, P.; Hock, B.; Hammock, B. D. Anal. Biochem. 343:66-75; 2005) for sEH assay.

US Patent US9029401 (2015)


BindingDB Entry DOI: 10.7270/Q24Q7SR4
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM158487
PNG
(US10383835, Compound 2226 | US9029401, 2253)
Show SMILES CNC(=O)c1ccc(O[C@H]2CCC(CC2)NC(=O)Nc2ccc(Cl)c(c2)C(F)(F)F)cc1 |r,wU:9.8,(11.34,-.77,;10,,;8.67,-.77,;8.67,-2.31,;7.34,,;6,-.77,;4.67,,;4.67,1.54,;3.33,2.31,;2,1.54,;2,,;.67,-.77,;-.67,,;-.67,1.54,;.67,2.31,;-2,-.77,;-3.33,,;-3.33,1.54,;-4.67,-.77,;-6,,;-6,1.54,;-7.34,2.31,;-8.67,1.54,;-10,2.31,;-8.67,,;-7.34,-.77,;-10,-.77,;-11.34,,;-10,-2.31,;-11.34,-1.54,;6,2.31,;7.34,1.54,)|
Show InChI InChI=1S/C22H23ClF3N3O3/c1-27-20(30)13-2-7-16(8-3-13)32-17-9-4-14(5-10-17)28-21(31)29-15-6-11-19(23)18(12-15)22(24,25)26/h2-3,6-8,11-12,14,17H,4-5,9-10H2,1H3,(H,27,30)(H2,28,29,31)/t14?,17-
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The Regents of the University of California

US Patent


Assay Description
See reference (Jones, P. D.; Wolf, N. M.; Morisseau, C.; Whetstone, P.; Hock, B.; Hammock, B. D. Anal. Biochem. 343:66-75; 2005) for sEH assay.

US Patent US9029401 (2015)


BindingDB Entry DOI: 10.7270/Q24Q7SR4
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM158500
PNG
(US9029401, 2581)
Show SMILES FC(F)(F)Oc1ccc(NC(=O)N[C@H]2CC[C@@H](CC2)Oc2ccc(cc2)C#N)cc1 |r,wU:16.19,wD:13.12,(-11.34,1.92,;-10,1.15,;-10,-.39,;-11.34,.38,;-8.67,1.92,;-7.34,1.15,;-6,1.92,;-4.67,1.15,;-4.67,-.39,;-3.33,-1.16,;-2,-.39,;-2,1.15,;-.67,-1.16,;.67,-.39,;2,-1.16,;3.33,-.39,;3.33,1.15,;2,1.92,;.67,1.15,;4.67,1.92,;6,1.15,;6,-.39,;7.34,-1.16,;8.73,-.46,;8.67,1.15,;7.34,1.92,;10.06,-1.24,;11.38,-2.03,;-6,-1.16,;-7.34,-.39,)|
Show InChI InChI=1S/C21H20F3N3O3/c22-21(23,24)30-19-11-5-16(6-12-19)27-20(28)26-15-3-9-18(10-4-15)29-17-7-1-14(13-25)2-8-17/h1-2,5-8,11-12,15,18H,3-4,9-10H2,(H2,26,27,28)/t15-,18-
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The Regents of the University of California

US Patent


Assay Description
See reference (Jones, P. D.; Wolf, N. M.; Morisseau, C.; Whetstone, P.; Hock, B.; Hammock, B. D. Anal. Biochem. 343:66-75; 2005) for sEH assay.

US Patent US9029401 (2015)


BindingDB Entry DOI: 10.7270/Q24Q7SR4
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM158495
PNG
(US9029401, 2574)
Show SMILES CCN(CC)C(=O)c1cc(O[C@H]2CC[C@@H](CC2)NC(=O)Nc2ccc(Cl)c(c2)C(F)(F)F)ccn1 |r,wU:11.10,wD:14.17,(10.67,-1.54,;9.34,-.77,;9.34,.77,;10.67,1.54,;12,.77,;8,1.54,;8,3.08,;6.67,.77,;5.33,1.54,;4,.77,;2.67,1.54,;1.33,.77,;1.33,-.77,;,-1.54,;-1.33,-.77,;-1.33,.77,;,1.54,;-2.67,-1.54,;-4,-.77,;-4,.77,;-5.33,-1.54,;-6.67,-.77,;-6.67,.77,;-8,1.54,;-9.34,.77,;-10.67,1.54,;-9.34,-.77,;-8,-1.54,;-10.67,-1.54,;-12,-.77,;-10.67,-3.08,;-12,-2.31,;4,-.77,;5.33,-1.54,;6.67,-.77,)|
Show InChI InChI=1S/C24H28ClF3N4O3/c1-3-32(4-2)22(33)21-14-18(11-12-29-21)35-17-8-5-15(6-9-17)30-23(34)31-16-7-10-20(25)19(13-16)24(26,27)28/h7,10-15,17H,3-6,8-9H2,1-2H3,(H2,30,31,34)/t15-,17-
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The Regents of the University of California

US Patent


Assay Description
See reference (Jones, P. D.; Wolf, N. M.; Morisseau, C.; Whetstone, P.; Hock, B.; Hammock, B. D. Anal. Biochem. 343:66-75; 2005) for sEH assay.

US Patent US9029401 (2015)


BindingDB Entry DOI: 10.7270/Q24Q7SR4
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM158480
PNG
(US9029401, 1686)
Show SMILES OC(=O)c1ccc(O[C@@H]2CC[C@@H](CC2)NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1 |r,wD:11.14,8.7,(10,,;8.67,-.77,;8.67,-2.31,;7.34,,;6,-.77,;4.67,,;4.67,1.54,;3.33,2.31,;2,1.54,;2,,;.67,-.77,;-.67,,;-.67,1.54,;.67,2.31,;-2,-.77,;-3.33,,;-3.33,1.54,;-4.67,-.77,;-6,,;-6,1.54,;-7.34,2.31,;-8.67,1.54,;-10,2.31,;-10,3.85,;-10,5.39,;-8.67,4.62,;-11.34,4.62,;-8.67,,;-7.34,-.77,;6,2.31,;7.34,1.54,)|
Show InChI InChI=1S/C21H21F3N2O5/c22-21(23,24)31-18-11-5-15(6-12-18)26-20(29)25-14-3-9-17(10-4-14)30-16-7-1-13(2-8-16)19(27)28/h1-2,5-8,11-12,14,17H,3-4,9-10H2,(H,27,28)(H2,25,26,29)/t14-,17+
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The Regents of the University of California

US Patent


Assay Description
See reference (Jones, P. D.; Wolf, N. M.; Morisseau, C.; Whetstone, P.; Hock, B.; Hammock, B. D. Anal. Biochem. 343:66-75; 2005) for sEH assay.

US Patent US9029401 (2015)


BindingDB Entry DOI: 10.7270/Q24Q7SR4
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM158481
PNG
(US9029401, 1728 (t-TUCB))
Show SMILES OC(=O)c1ccc(O[C@H]2CC[C@@H](CC2)NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1 |r,wU:8.7,wD:11.14,(10,,;8.67,-.77,;8.67,-2.31,;7.34,,;6,-.77,;4.67,,;4.67,1.54,;3.33,2.31,;2,1.54,;2,,;.67,-.77,;-.67,,;-.67,1.54,;.67,2.31,;-2,-.77,;-3.33,,;-3.33,1.54,;-4.67,-.77,;-6,,;-6,1.54,;-7.34,2.31,;-8.67,1.54,;-10,2.31,;-10,3.85,;-10,5.39,;-8.67,4.62,;-11.34,4.62,;-8.67,,;-7.34,-.77,;6,2.31,;7.34,1.54,)|
Show InChI InChI=1S/C21H21F3N2O5/c22-21(23,24)31-18-11-5-15(6-12-18)26-20(29)25-14-3-9-17(10-4-14)30-16-7-1-13(2-8-16)19(27)28/h1-2,5-8,11-12,14,17H,3-4,9-10H2,(H,27,28)(H2,25,26,29)/t14-,17-
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The Regents of the University of California

US Patent


Assay Description
See reference (Jones, P. D.; Wolf, N. M.; Morisseau, C.; Whetstone, P.; Hock, B.; Hammock, B. D. Anal. Biochem. 343:66-75; 2005) for sEH assay.

US Patent US9029401 (2015)


BindingDB Entry DOI: 10.7270/Q24Q7SR4
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM158489
PNG
(US9029401, 2280)
Show SMILES CC(C)(C)OC(=O)c1cc(O[C@H]2CCC(CC2)NC(=O)Nc2ccc(Cl)c(c2)C(F)(F)F)ccn1 |r,wU:11.10,(12.21,.77,;10.67,.77,;10.67,2.31,;10.67,-.77,;9.13,.77,;7.8,1.54,;7.8,3.08,;6.46,.77,;5.13,1.54,;3.79,.77,;2.46,1.54,;1.13,.77,;1.13,-.77,;-.21,-1.54,;-1.54,-.77,;-1.54,.77,;-.21,1.54,;-2.87,-1.54,;-4.21,-.77,;-4.21,.77,;-5.54,-1.54,;-6.87,-.77,;-6.87,.77,;-8.21,1.54,;-9.54,.77,;-10.88,1.54,;-9.54,-.77,;-8.21,-1.54,;-10.88,-1.54,;-12.21,-.77,;-10.88,-3.08,;-12.21,-2.31,;3.79,-.77,;5.13,-1.54,;6.46,-.77,)|
Show InChI InChI=1S/C24H27ClF3N3O4/c1-23(2,3)35-21(32)20-13-17(10-11-29-20)34-16-7-4-14(5-8-16)30-22(33)31-15-6-9-19(25)18(12-15)24(26,27)28/h6,9-14,16H,4-5,7-8H2,1-3H3,(H2,30,31,33)/t14?,16-
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The Regents of the University of California

US Patent


Assay Description
See reference (Jones, P. D.; Wolf, N. M.; Morisseau, C.; Whetstone, P.; Hock, B.; Hammock, B. D. Anal. Biochem. 343:66-75; 2005) for sEH assay.

US Patent US9029401 (2015)


BindingDB Entry DOI: 10.7270/Q24Q7SR4
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM158494
PNG
(US9029401, 2372)
Show SMILES OC(=O)c1ccc(O[C@H]2CC[C@@H](CC2)NC(=O)Nc2ccc(cc2)C(F)(F)F)cc1 |r,wU:8.7,wD:11.14,(10.67,-.77,;9.34,-1.54,;9.34,-3.08,;8,-.77,;6.67,-1.54,;5.33,-.77,;5.33,.77,;4,1.54,;2.67,.77,;2.67,-.77,;1.33,-1.54,;,-.77,;,.77,;1.33,1.54,;-1.33,-1.54,;-2.67,-.77,;-2.67,.77,;-4,-1.54,;-5.33,-.77,;-5.33,.77,;-6.67,1.54,;-8,.77,;-8,-.77,;-6.67,-1.54,;-9.34,1.54,;-10.67,.77,;-9.34,3.08,;-10.67,2.31,;6.67,1.54,;8,.77,)|
Show InChI InChI=1S/C21H21F3N2O4/c22-21(23,24)14-3-5-15(6-4-14)25-20(29)26-16-7-11-18(12-8-16)30-17-9-1-13(2-10-17)19(27)28/h1-6,9-10,16,18H,7-8,11-12H2,(H,27,28)(H2,25,26,29)/t16-,18-
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n/an/a 0.900n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
See reference (Jones, P. D.; Wolf, N. M.; Morisseau, C.; Whetstone, P.; Hock, B.; Hammock, B. D. Anal. Biochem. 343:66-75; 2005) for sEH assay.

US Patent US9029401 (2015)


BindingDB Entry DOI: 10.7270/Q24Q7SR4
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM50217448
PNG
(CHEMBL242459 | US9029401, 1471 (t-AUCB) | trans-4-...)
Show SMILES OC(=O)c1ccc(O[C@H]2CC[C@@H](CC2)NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1 |wU:8.7,wD:11.14,TLB:17:18:21.20.25:23,THB:19:20:23:27.18.26,19:18:21.20.25:23,26:18:21:25.24.23,26:24:21:27.19.18,17:18:21:25.24.23,(19.63,-26.42,;18.81,-25.12,;19.53,-23.76,;17.27,-25.17,;16.54,-26.54,;15.01,-26.59,;14.19,-25.28,;12.65,-25.34,;11.93,-26.7,;12.75,-28.01,;12.03,-29.36,;10.48,-29.42,;9.67,-28.12,;10.39,-26.76,;9.77,-30.78,;8.23,-30.84,;7.41,-29.54,;7.51,-32.21,;5.97,-32.27,;4.96,-33.54,;3.55,-32.98,;2.06,-33.4,;3.25,-32.13,;3.24,-30.64,;4.59,-30.16,;3.55,-31.39,;5.99,-30.74,;4.58,-32.61,;14.91,-23.93,;16.44,-23.87,)|
Show InChI InChI=1S/C24H32N2O4/c27-22(28)18-1-5-20(6-2-18)30-21-7-3-19(4-8-21)25-23(29)26-24-12-15-9-16(13-24)11-17(10-15)14-24/h1-2,5-6,15-17,19,21H,3-4,7-14H2,(H,27,28)(H2,25,26,29)/t15?,16?,17?,19-,21-,24?
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n/an/a 1.5n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
See reference (Jones, P. D.; Wolf, N. M.; Morisseau, C.; Whetstone, P.; Hock, B.; Hammock, B. D. Anal. Biochem. 343:66-75; 2005) for sEH assay.

US Patent US9029401 (2015)


BindingDB Entry DOI: 10.7270/Q24Q7SR4
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM158479
PNG
(US9029401, 1612)
Show SMILES CCOC(=O)c1ccc(O[C@@H]2CC[C@@H](CC2)NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1 |r,wU:13.16,10.9,(-6.39,-8.92,;-6.39,-7.38,;-5.06,-6.61,;-5.06,-5.07,;-6.39,-4.3,;-3.73,-4.3,;-2.39,-5.07,;-1.06,-4.3,;-1.06,-2.76,;.28,-1.99,;.28,-.45,;1.61,.32,;1.61,1.86,;.28,2.63,;-1.06,1.86,;-1.06,.32,;.28,4.17,;1.61,4.94,;1.61,6.48,;2.94,4.17,;4.28,4.94,;4.28,6.48,;5.61,7.25,;6.94,6.48,;8.28,7.25,;9.61,6.48,;10.95,5.71,;9.61,4.94,;10.95,7.25,;6.94,4.94,;5.61,4.17,;-2.39,-1.99,;-3.73,-2.76,)|
Show InChI InChI=1S/C23H25F3N2O5/c1-2-31-21(29)15-3-9-18(10-4-15)32-19-11-5-16(6-12-19)27-22(30)28-17-7-13-20(14-8-17)33-23(24,25)26/h3-4,7-10,13-14,16,19H,2,5-6,11-12H2,1H3,(H2,27,28,30)/t16-,19+
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n/an/a 3.40n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
See reference (Jones, P. D.; Wolf, N. M.; Morisseau, C.; Whetstone, P.; Hock, B.; Hammock, B. D. Anal. Biochem. 343:66-75; 2005) for sEH assay.

US Patent US9029401 (2015)


BindingDB Entry DOI: 10.7270/Q24Q7SR4
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM158482
PNG
(US9029401, 2084)
Show SMILES OC(=O)c1ccc(O[C@H]2CCC(CC2)NC(=O)Nc2ccc(Cl)cc2)cc1 |r,wU:8.7,(10,,;8.67,-.77,;8.67,-2.31,;7.34,,;6,-.77,;4.67,,;4.67,1.54,;3.33,2.31,;2,1.54,;2,,;.67,-.77,;-.67,,;-.67,1.54,;.67,2.31,;-2,-.77,;-3.33,,;-3.33,1.54,;-4.67,-.77,;-6,,;-6,1.54,;-7.34,2.31,;-8.67,1.54,;-10,2.31,;-8.67,,;-7.34,-.77,;6,2.31,;7.34,1.54,)|
Show InChI InChI=1S/C20H21ClN2O4/c21-14-3-5-15(6-4-14)22-20(26)23-16-7-11-18(12-8-16)27-17-9-1-13(2-10-17)19(24)25/h1-6,9-10,16,18H,7-8,11-12H2,(H,24,25)(H2,22,23,26)/t16?,18-
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n/an/a 5.5n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
See reference (Jones, P. D.; Wolf, N. M.; Morisseau, C.; Whetstone, P.; Hock, B.; Hammock, B. D. Anal. Biochem. 343:66-75; 2005) for sEH assay.

US Patent US9029401 (2015)


BindingDB Entry DOI: 10.7270/Q24Q7SR4
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM158490
PNG
(US9029401, 2288)
Show SMILES FC(F)(F)c1ccc(O[C@H]2CC[C@@H](CC2)NC(=O)Nc2ccc(Cl)c(c2)C(F)(F)F)nc1 |r,wU:9.8,wD:12.15,(10.71,-1.64,;9.39,-.86,;8.6,-2.18,;10.17,.47,;8.06,-.07,;6.67,-.77,;5.33,,;5.33,1.54,;4,2.31,;2.67,1.54,;2.67,,;1.33,-.77,;;,1.54,;1.33,2.31,;-1.33,-.77,;-2.67,,;-2.67,1.54,;-4,-.77,;-5.33,,;-5.33,1.54,;-6.67,2.31,;-8,1.54,;-9.34,2.31,;-8,,;-6.67,-.77,;-9.34,-.77,;-10.67,,;-9.34,-2.31,;-10.67,-1.54,;6.67,2.31,;8,1.54,)|
Show InChI InChI=1S/C20H18ClF6N3O2/c21-16-7-4-13(9-15(16)20(25,26)27)30-18(31)29-12-2-5-14(6-3-12)32-17-8-1-11(10-28-17)19(22,23)24/h1,4,7-10,12,14H,2-3,5-6H2,(H2,29,30,31)/t12-,14-
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n/an/a 9n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
See reference (Jones, P. D.; Wolf, N. M.; Morisseau, C.; Whetstone, P.; Hock, B.; Hammock, B. D. Anal. Biochem. 343:66-75; 2005) for sEH assay.

US Patent US9029401 (2015)


BindingDB Entry DOI: 10.7270/Q24Q7SR4
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM16673
PNG
(4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamo...)
Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1
Show InChI InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)
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n/an/a 12n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
See reference (Jones, P. D.; Wolf, N. M.; Morisseau, C.; Whetstone, P.; Hock, B.; Hammock, B. D. Anal. Biochem. 343:66-75; 2005) for sEH assay.

US Patent US9029401 (2015)


BindingDB Entry DOI: 10.7270/Q24Q7SR4
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf [V600E]


(Homo sapiens (Human))		BDBM16673
PNG
(4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamo...)
Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1
Show InChI InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)
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n/an/a 12.7n/an/an/an/a7.5n/a



The Regents of the University of California

US Patent


Assay Description
Inhibitor Concentration at 50% enzyme inhibition (IC50) values were calculated by quantifying the end-point ADP production from each kinase reaction ...

US Patent US9029401 (2015)


BindingDB Entry DOI: 10.7270/Q24Q7SR4
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM158483
PNG
(US9029401, 2182)
Show SMILES FC(F)(F)c1cc(NC(=O)NC2CC[C@@H](CC2)Oc2ccc(cc2)C#N)ccc1Cl |r,wU:14.17,(-10.67,,;-9.34,-.77,;-9.34,-2.31,;-10.67,-1.54,;-8,,;-6.67,-.77,;-5.33,,;-4,-.77,;-2.67,,;-2.67,1.54,;-1.33,-.77,;;1.33,-.77,;2.67,,;2.67,1.54,;1.33,2.31,;,1.54,;4,2.31,;5.33,1.54,;5.33,,;6.67,-.77,;8.06,-.07,;8,1.54,;6.67,2.31,;9.39,-.86,;10.71,-1.64,;-5.33,1.54,;-6.67,2.31,;-8,1.54,;-9.34,2.31,)|
Show InChI InChI=1S/C21H19ClF3N3O2/c22-19-10-5-15(11-18(19)21(23,24)25)28-20(29)27-14-3-8-17(9-4-14)30-16-6-1-13(12-26)2-7-16/h1-2,5-7,10-11,14,17H,3-4,8-9H2,(H2,27,28,29)/t14?,17-
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n/an/a 14.6n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
See reference (Jones, P. D.; Wolf, N. M.; Morisseau, C.; Whetstone, P.; Hock, B.; Hammock, B. D. Anal. Biochem. 343:66-75; 2005) for sEH assay.

US Patent US9029401 (2015)


BindingDB Entry DOI: 10.7270/Q24Q7SR4
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM50436431
PNG
(CHEMBL2397149 | US9029401, 2576)
Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(OC(F)(F)F)cc3)cc2)ccn1
Show InChI InChI=1S/C21H17F3N4O4/c1-25-19(29)18-12-17(10-11-26-18)31-15-6-2-13(3-7-15)27-20(30)28-14-4-8-16(9-5-14)32-21(22,23)24/h2-12H,1H3,(H,25,29)(H2,27,28,30)
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n/an/a 30n/an/an/an/a7.5n/a



The Regents of the University of California

US Patent


Assay Description
Inhibitor Concentration at 50% enzyme inhibition (IC50) values were calculated by quantifying the end-point ADP production from each kinase reaction ...

US Patent US9029401 (2015)


BindingDB Entry DOI: 10.7270/Q24Q7SR4
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM16673
PNG
(4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamo...)
Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1
Show InChI InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)
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n/an/a 45n/an/an/an/a7.5n/a



The Regents of the University of California

US Patent


Assay Description
Inhibitor Concentration at 50% enzyme inhibition (IC50) values were calculated by quantifying the end-point ADP production from each kinase reaction ...

US Patent US9029401 (2015)


BindingDB Entry DOI: 10.7270/Q24Q7SR4
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM158488
PNG
(US9029401, 2278 (t-CUPM))
Show SMILES CNC(=O)c1cc(O[C@H]2CCC(CC2)NC(=O)Nc2ccc(Cl)c(c2)C(F)(F)F)ccn1 |r,wU:8.7,(11.34,1.54,;10,.77,;8.67,1.54,;8.67,3.08,;7.34,.77,;6,1.54,;4.67,.77,;3.33,1.54,;2,.77,;2,-.77,;.67,-1.54,;-.67,-.77,;-.67,.77,;.67,1.54,;-2,-1.54,;-3.33,-.77,;-3.33,.77,;-4.67,-1.54,;-6,-.77,;-6,.77,;-7.34,1.54,;-8.67,.77,;-10,1.54,;-8.67,-.77,;-7.34,-1.54,;-10,-1.54,;-11.34,-.77,;-10,-3.08,;-11.34,-2.31,;4.67,-.77,;6,-1.54,;7.34,-.77,)|
Show InChI InChI=1S/C21H22ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h4,7-12,14H,2-3,5-6H2,1H3,(H,26,30)(H2,28,29,31)/t12?,14-
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n/an/a 75n/an/an/an/a7.5n/a



The Regents of the University of California

US Patent


Assay Description
Inhibitor Concentration at 50% enzyme inhibition (IC50) values were calculated by quantifying the end-point ADP production from each kinase reaction ...

US Patent US9029401 (2015)


BindingDB Entry DOI: 10.7270/Q24Q7SR4
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM50436438
PNG
(CHEMBL2397146 | US9029401, 2316)
Show SMILES CNC(=O)c1ccc(O[C@H]2CC[C@@H](CC2)NC(=O)Nc2ccc(Cl)c(c2)C(F)(F)F)cn1 |r,wU:9.8,wD:12.15,(21.22,-29.7,;19.89,-28.92,;18.55,-29.69,;18.55,-31.23,;17.22,-28.92,;15.88,-29.69,;14.55,-28.91,;14.56,-27.37,;13.23,-26.6,;11.89,-27.36,;11.89,-28.9,;10.56,-29.66,;9.23,-28.9,;9.23,-27.36,;10.56,-26.58,;7.9,-29.67,;6.56,-28.91,;6.56,-27.37,;5.23,-29.68,;3.9,-28.91,;2.58,-29.68,;1.24,-28.92,;1.23,-27.37,;-.12,-26.61,;2.57,-26.6,;3.9,-27.37,;2.57,-25.06,;3.9,-24.29,;1.23,-24.29,;2.55,-23.51,;15.89,-26.61,;17.22,-27.37,)|
Show InChI InChI=1S/C21H22ClF3N4O3/c1-26-19(30)18-9-7-15(11-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-8-17(22)16(10-13)21(23,24)25/h4,7-12,14H,2-3,5-6H2,1H3,(H,26,30)(H2,28,29,31)/t12-,14-
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n/an/a 175n/an/an/an/a7.5n/a



The Regents of the University of California

US Patent


Assay Description
Inhibitor Concentration at 50% enzyme inhibition (IC50) values were calculated by quantifying the end-point ADP production from each kinase reaction ...

US Patent US9029401 (2015)


BindingDB Entry DOI: 10.7270/Q24Q7SR4
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf [V600E]


(Homo sapiens (Human))		BDBM158493
PNG
(US9029401, 2319 (c-CUPM))
Show SMILES CNC(=O)c1cc(O[C@H]2CCC(CC2)NC(=O)Nc2ccc(Cl)c(c2)C(F)(F)F)ccn1 |r,wD:8.7,(11.34,1.54,;10,.77,;8.67,1.54,;8.67,3.08,;7.34,.77,;6,1.54,;4.67,.77,;3.33,1.54,;2,.77,;.67,1.54,;-.67,.77,;-.67,-.77,;.67,-1.54,;2,-.77,;-2,-1.54,;-3.33,-.77,;-3.33,.77,;-4.67,-1.54,;-6,-.77,;-6,.77,;-7.34,1.54,;-8.67,.77,;-10,1.54,;-8.67,-.77,;-7.34,-1.54,;-10,-1.54,;-11.34,-.77,;-10,-3.08,;-11.34,-2.31,;4.67,-.77,;6,-1.54,;7.34,-.77,)|
Show InChI InChI=1S/C21H22ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h4,7-12,14H,2-3,5-6H2,1H3,(H,26,30)(H2,28,29,31)/t12?,14-
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n/an/a 330n/an/an/an/a7.5n/a



The Regents of the University of California

US Patent


Assay Description
Inhibitor Concentration at 50% enzyme inhibition (IC50) values were calculated by quantifying the end-point ADP production from each kinase reaction ...

US Patent US9029401 (2015)


BindingDB Entry DOI: 10.7270/Q24Q7SR4
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM158485
PNG
(US10383835, Compound 2228 | US9029401, 2227)
Show SMILES CNC(=O)c1ccc(O[C@H]2CCC(CC2)NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1 |r,wU:9.8,(10.67,-.77,;9.34,,;8,-.77,;8,-2.31,;6.67,,;5.33,-.77,;4,,;4,1.54,;2.67,2.31,;1.33,1.54,;1.33,,;,-.77,;-1.33,,;-1.33,1.54,;,2.31,;-2.67,-.77,;-4,,;-4,1.54,;-5.33,-.77,;-6.67,,;-6.67,1.54,;-8,2.31,;-9.34,1.54,;-10.67,2.31,;-10.67,3.85,;-10.67,5.39,;-9.34,4.62,;-12,4.62,;-9.34,,;-8,-.77,;5.33,2.31,;6.67,1.54,)|
Show InChI InChI=1S/C22H24F3N3O4/c1-26-20(29)14-2-8-17(9-3-14)31-18-10-4-15(5-11-18)27-21(30)28-16-6-12-19(13-7-16)32-22(23,24)25/h2-3,6-9,12-13,15,18H,4-5,10-11H2,1H3,(H,26,29)(H2,27,28,30)/t15?,18-
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n/an/a 340n/an/an/an/a7.5n/a



The Regents of the University of California

US Patent


Assay Description
Inhibitor Concentration at 50% enzyme inhibition (IC50) values were calculated by quantifying the end-point ADP production from each kinase reaction ...

US Patent US9029401 (2015)


BindingDB Entry DOI: 10.7270/Q24Q7SR4
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM158489
PNG
(US9029401, 2280)
Show SMILES CC(C)(C)OC(=O)c1cc(O[C@H]2CCC(CC2)NC(=O)Nc2ccc(Cl)c(c2)C(F)(F)F)ccn1 |r,wU:11.10,(12.21,.77,;10.67,.77,;10.67,2.31,;10.67,-.77,;9.13,.77,;7.8,1.54,;7.8,3.08,;6.46,.77,;5.13,1.54,;3.79,.77,;2.46,1.54,;1.13,.77,;1.13,-.77,;-.21,-1.54,;-1.54,-.77,;-1.54,.77,;-.21,1.54,;-2.87,-1.54,;-4.21,-.77,;-4.21,.77,;-5.54,-1.54,;-6.87,-.77,;-6.87,.77,;-8.21,1.54,;-9.54,.77,;-10.88,1.54,;-9.54,-.77,;-8.21,-1.54,;-10.88,-1.54,;-12.21,-.77,;-10.88,-3.08,;-12.21,-2.31,;3.79,-.77,;5.13,-1.54,;6.46,-.77,)|
Show InChI InChI=1S/C24H27ClF3N3O4/c1-23(2,3)35-21(32)20-13-17(10-11-29-20)34-16-7-4-14(5-8-16)30-22(33)31-15-6-9-19(25)18(12-15)24(26,27)28/h6,9-14,16H,4-5,7-8H2,1-3H3,(H2,30,31,33)/t14?,16-
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n/an/a 550n/an/an/an/a7.5n/a



The Regents of the University of California

US Patent


Assay Description
Inhibitor Concentration at 50% enzyme inhibition (IC50) values were calculated by quantifying the end-point ADP production from each kinase reaction ...

US Patent US9029401 (2015)


BindingDB Entry DOI: 10.7270/Q24Q7SR4
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf [V600E]


(Homo sapiens (Human))		BDBM158488
PNG
(US9029401, 2278 (t-CUPM))
Show SMILES CNC(=O)c1cc(O[C@H]2CCC(CC2)NC(=O)Nc2ccc(Cl)c(c2)C(F)(F)F)ccn1 |r,wU:8.7,(11.34,1.54,;10,.77,;8.67,1.54,;8.67,3.08,;7.34,.77,;6,1.54,;4.67,.77,;3.33,1.54,;2,.77,;2,-.77,;.67,-1.54,;-.67,-.77,;-.67,.77,;.67,1.54,;-2,-1.54,;-3.33,-.77,;-3.33,.77,;-4.67,-1.54,;-6,-.77,;-6,.77,;-7.34,1.54,;-8.67,.77,;-10,1.54,;-8.67,-.77,;-7.34,-1.54,;-10,-1.54,;-11.34,-.77,;-10,-3.08,;-11.34,-2.31,;4.67,-.77,;6,-1.54,;7.34,-.77,)|
Show InChI InChI=1S/C21H22ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h4,7-12,14H,2-3,5-6H2,1H3,(H,26,30)(H2,28,29,31)/t12?,14-
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n/an/a 570n/an/an/an/a7.5n/a



The Regents of the University of California

US Patent


Assay Description
Inhibitor Concentration at 50% enzyme inhibition (IC50) values were calculated by quantifying the end-point ADP production from each kinase reaction ...

US Patent US9029401 (2015)


BindingDB Entry DOI: 10.7270/Q24Q7SR4
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf [V600E]


(Homo sapiens (Human))		BDBM50436438
PNG
(CHEMBL2397146 | US9029401, 2316)
Show SMILES CNC(=O)c1ccc(O[C@H]2CC[C@@H](CC2)NC(=O)Nc2ccc(Cl)c(c2)C(F)(F)F)cn1 |r,wU:9.8,wD:12.15,(21.22,-29.7,;19.89,-28.92,;18.55,-29.69,;18.55,-31.23,;17.22,-28.92,;15.88,-29.69,;14.55,-28.91,;14.56,-27.37,;13.23,-26.6,;11.89,-27.36,;11.89,-28.9,;10.56,-29.66,;9.23,-28.9,;9.23,-27.36,;10.56,-26.58,;7.9,-29.67,;6.56,-28.91,;6.56,-27.37,;5.23,-29.68,;3.9,-28.91,;2.58,-29.68,;1.24,-28.92,;1.23,-27.37,;-.12,-26.61,;2.57,-26.6,;3.9,-27.37,;2.57,-25.06,;3.9,-24.29,;1.23,-24.29,;2.55,-23.51,;15.89,-26.61,;17.22,-27.37,)|
Show InChI InChI=1S/C21H22ClF3N4O3/c1-26-19(30)18-9-7-15(11-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-8-17(22)16(10-13)21(23,24)25/h4,7-12,14H,2-3,5-6H2,1H3,(H,26,30)(H2,28,29,31)/t12-,14-
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n/an/a 1.50E+3n/an/an/an/a7.5n/a



The Regents of the University of California

US Patent


Assay Description
Inhibitor Concentration at 50% enzyme inhibition (IC50) values were calculated by quantifying the end-point ADP production from each kinase reaction ...

US Patent US9029401 (2015)


BindingDB Entry DOI: 10.7270/Q24Q7SR4
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM158493
PNG
(US9029401, 2319 (c-CUPM))
Show SMILES CNC(=O)c1cc(O[C@H]2CCC(CC2)NC(=O)Nc2ccc(Cl)c(c2)C(F)(F)F)ccn1 |r,wD:8.7,(11.34,1.54,;10,.77,;8.67,1.54,;8.67,3.08,;7.34,.77,;6,1.54,;4.67,.77,;3.33,1.54,;2,.77,;.67,1.54,;-.67,.77,;-.67,-.77,;.67,-1.54,;2,-.77,;-2,-1.54,;-3.33,-.77,;-3.33,.77,;-4.67,-1.54,;-6,-.77,;-6,.77,;-7.34,1.54,;-8.67,.77,;-10,1.54,;-8.67,-.77,;-7.34,-1.54,;-10,-1.54,;-11.34,-.77,;-10,-3.08,;-11.34,-2.31,;4.67,-.77,;6,-1.54,;7.34,-.77,)|
Show InChI InChI=1S/C21H22ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h4,7-12,14H,2-3,5-6H2,1H3,(H,26,30)(H2,28,29,31)/t12?,14-
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n/an/a 1.50E+3n/an/an/an/a7.5n/a



The Regents of the University of California

US Patent


Assay Description
Inhibitor Concentration at 50% enzyme inhibition (IC50) values were calculated by quantifying the end-point ADP production from each kinase reaction ...

US Patent US9029401 (2015)


BindingDB Entry DOI: 10.7270/Q24Q7SR4
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM158484
PNG
(US9029401, 2221)
Show SMILES OC(=O)c1ccc(O[C@H]2CCC(CC2)NC(=O)Nc2ccc(Cl)c(c2)C(F)(F)F)cc1 |r,wU:8.7,(10.67,,;9.34,-.77,;9.34,-2.31,;8,,;6.67,-.77,;5.33,,;5.33,1.54,;4,2.31,;2.67,1.54,;2.67,,;1.33,-.77,;;,1.54,;1.33,2.31,;-1.33,-.77,;-2.67,,;-2.67,1.54,;-4,-.77,;-5.33,,;-5.33,1.54,;-6.67,2.31,;-8,1.54,;-9.34,2.31,;-8,,;-6.67,-.77,;-9.34,-.77,;-10.67,,;-9.34,-2.31,;-10.67,-1.54,;6.67,2.31,;8,1.54,)|
Show InChI InChI=1S/C21H20ClF3N2O4/c22-18-10-5-14(11-17(18)21(23,24)25)27-20(30)26-13-3-8-16(9-4-13)31-15-6-1-12(2-7-15)19(28)29/h1-2,5-7,10-11,13,16H,3-4,8-9H2,(H,28,29)(H2,26,27,30)/t13?,16-
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n/an/a 4.30E+3n/an/an/an/a7.5n/a



The Regents of the University of California

US Patent


Assay Description
Inhibitor Concentration at 50% enzyme inhibition (IC50) values were calculated by quantifying the end-point ADP production from each kinase reaction ...

US Patent US9029401 (2015)


BindingDB Entry DOI: 10.7270/Q24Q7SR4
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf [V600E]


(Homo sapiens (Human))		BDBM158485
PNG
(US10383835, Compound 2228 | US9029401, 2227)
Show SMILES CNC(=O)c1ccc(O[C@H]2CCC(CC2)NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1 |r,wU:9.8,(10.67,-.77,;9.34,,;8,-.77,;8,-2.31,;6.67,,;5.33,-.77,;4,,;4,1.54,;2.67,2.31,;1.33,1.54,;1.33,,;,-.77,;-1.33,,;-1.33,1.54,;,2.31,;-2.67,-.77,;-4,,;-4,1.54,;-5.33,-.77,;-6.67,,;-6.67,1.54,;-8,2.31,;-9.34,1.54,;-10.67,2.31,;-10.67,3.85,;-10.67,5.39,;-9.34,4.62,;-12,4.62,;-9.34,,;-8,-.77,;5.33,2.31,;6.67,1.54,)|
Show InChI InChI=1S/C22H24F3N3O4/c1-26-20(29)14-2-8-17(9-3-14)31-18-10-4-15(5-11-18)27-21(30)28-16-6-12-19(13-7-16)32-22(23,24)25/h2-3,6-9,12-13,15,18H,4-5,10-11H2,1H3,(H,26,29)(H2,27,28,30)/t15?,18-
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n/an/a>1.00E+4n/an/an/an/a7.5n/a



The Regents of the University of California

US Patent


Assay Description
Inhibitor Concentration at 50% enzyme inhibition (IC50) values were calculated by quantifying the end-point ADP production from each kinase reaction ...

US Patent US9029401 (2015)


BindingDB Entry DOI: 10.7270/Q24Q7SR4
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM158495
PNG
(US9029401, 2574)
Show SMILES CCN(CC)C(=O)c1cc(O[C@H]2CC[C@@H](CC2)NC(=O)Nc2ccc(Cl)c(c2)C(F)(F)F)ccn1 |r,wU:11.10,wD:14.17,(10.67,-1.54,;9.34,-.77,;9.34,.77,;10.67,1.54,;12,.77,;8,1.54,;8,3.08,;6.67,.77,;5.33,1.54,;4,.77,;2.67,1.54,;1.33,.77,;1.33,-.77,;,-1.54,;-1.33,-.77,;-1.33,.77,;,1.54,;-2.67,-1.54,;-4,-.77,;-4,.77,;-5.33,-1.54,;-6.67,-.77,;-6.67,.77,;-8,1.54,;-9.34,.77,;-10.67,1.54,;-9.34,-.77,;-8,-1.54,;-10.67,-1.54,;-12,-.77,;-10.67,-3.08,;-12,-2.31,;4,-.77,;5.33,-1.54,;6.67,-.77,)|
Show InChI InChI=1S/C24H28ClF3N4O3/c1-3-32(4-2)22(33)21-14-18(11-12-29-21)35-17-8-5-15(6-9-17)30-23(34)31-16-7-10-20(25)19(13-16)24(26,27)28/h7,10-15,17H,3-6,8-9H2,1-2H3,(H2,30,31,34)/t15-,17-
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n/an/a>1.00E+4n/an/an/an/a7.5n/a



The Regents of the University of California

US Patent


Assay Description
Inhibitor Concentration at 50% enzyme inhibition (IC50) values were calculated by quantifying the end-point ADP production from each kinase reaction ...

US Patent US9029401 (2015)


BindingDB Entry DOI: 10.7270/Q24Q7SR4
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf [V600E]


(Homo sapiens (Human))		BDBM158484
PNG
(US9029401, 2221)
Show SMILES OC(=O)c1ccc(O[C@H]2CCC(CC2)NC(=O)Nc2ccc(Cl)c(c2)C(F)(F)F)cc1 |r,wU:8.7,(10.67,,;9.34,-.77,;9.34,-2.31,;8,,;6.67,-.77,;5.33,,;5.33,1.54,;4,2.31,;2.67,1.54,;2.67,,;1.33,-.77,;;,1.54,;1.33,2.31,;-1.33,-.77,;-2.67,,;-2.67,1.54,;-4,-.77,;-5.33,,;-5.33,1.54,;-6.67,2.31,;-8,1.54,;-9.34,2.31,;-8,,;-6.67,-.77,;-9.34,-.77,;-10.67,,;-9.34,-2.31,;-10.67,-1.54,;6.67,2.31,;8,1.54,)|
Show InChI InChI=1S/C21H20ClF3N2O4/c22-18-10-5-14(11-17(18)21(23,24)25)27-20(30)26-13-3-8-16(9-4-13)31-15-6-1-12(2-7-15)19(28)29/h1-2,5-7,10-11,13,16H,3-4,8-9H2,(H,28,29)(H2,26,27,30)/t13?,16-
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n/an/a>1.00E+4n/an/an/an/a7.5n/a



The Regents of the University of California

US Patent


Assay Description
Inhibitor Concentration at 50% enzyme inhibition (IC50) values were calculated by quantifying the end-point ADP production from each kinase reaction ...

US Patent US9029401 (2015)


BindingDB Entry DOI: 10.7270/Q24Q7SR4
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM158478
PNG
(US10189853, sunitinib | US9029401, Sunitinib | US9...)
Show SMILES CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3cccc(F)c23)c1C
Show InChI InChI=1S/C22H27FN4O2/c1-5-27(6-2)11-10-24-22(29)19-13(3)18(25-14(19)4)12-15-20-16(23)8-7-9-17(20)26-21(15)28/h7-9,12,25H,5-6,10-11H2,1-4H3,(H,24,29)(H,26,28)/b15-12-
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n/an/a>1.00E+4n/an/an/an/a7.5n/a



The Regents of the University of California

US Patent


Assay Description
Inhibitor Concentration at 50% enzyme inhibition (IC50) values were calculated by quantifying the end-point ADP production from each kinase reaction ...

US Patent US9029401 (2015)


BindingDB Entry DOI: 10.7270/Q24Q7SR4
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM50436435
PNG
(CHEMBL2397139 | US9029401, 2225)
Show SMILES CNC(=O)c1ccc(O[C@H]2CC[C@@H](CC2)NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1 |r,wU:9.8,wD:12.15,TLB:18:19:22:26.25.24,THB:20:21:24:28.19.27,20:19:22.21.26:24,27:19:22:26.25.24,27:25:22:28.20.19,(20.94,-45.42,;19.61,-44.65,;19.61,-43.11,;20.95,-42.34,;18.28,-42.34,;16.94,-43.1,;15.61,-42.33,;15.62,-40.79,;14.28,-40.01,;12.95,-40.78,;12.95,-42.32,;11.62,-43.08,;10.29,-42.32,;10.29,-40.78,;11.62,-40,;8.96,-43.09,;7.62,-42.32,;7.62,-40.78,;6.29,-43.09,;4.96,-42.33,;3.94,-43.6,;2.54,-43.04,;1.03,-43.46,;2.23,-42.18,;2.22,-40.7,;3.57,-40.22,;2.53,-41.45,;4.97,-40.8,;3.56,-42.67,;16.94,-40.02,;18.28,-40.79,)|
Show InChI InChI=1S/C25H35N3O3/c1-26-23(29)19-2-6-21(7-3-19)31-22-8-4-20(5-9-22)27-24(30)28-25-13-16-10-17(14-25)12-18(11-16)15-25/h2-3,6-7,16-18,20,22H,4-5,8-15H2,1H3,(H,26,29)(H2,27,28,30)/t16?,17?,18?,20-,22-,25?
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n/an/a>1.00E+4n/an/an/an/a7.5n/a



The Regents of the University of California

US Patent


Assay Description
Inhibitor Concentration at 50% enzyme inhibition (IC50) values were calculated by quantifying the end-point ADP production from each kinase reaction ...

US Patent US9029401 (2015)


BindingDB Entry DOI: 10.7270/Q24Q7SR4
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf [V600E]


(Homo sapiens (Human))		BDBM50436432
PNG
(CHEMBL2397136 | US9029401, 2287)
Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)ccn1 |TLB:15:16:19:23.22.21,THB:17:18:21:25.16.24,17:16:19.18.23:21,24:16:19:23.22.21,24:22:19:25.17.16|
Show InChI InChI=1S/C24H28N4O3/c1-25-22(29)21-11-20(6-7-26-21)31-19-4-2-18(3-5-19)27-23(30)28-24-12-15-8-16(13-24)10-17(9-15)14-24/h2-7,11,15-17H,8-10,12-14H2,1H3,(H,25,29)(H2,27,28,30)
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n/an/a>1.00E+4n/an/an/an/a7.5n/a



The Regents of the University of California

US Patent


Assay Description
Inhibitor Concentration at 50% enzyme inhibition (IC50) values were calculated by quantifying the end-point ADP production from each kinase reaction ...

US Patent US9029401 (2015)


BindingDB Entry DOI: 10.7270/Q24Q7SR4
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM158486
PNG
(US9029401, 2228)
Show SMILES CNC(=O)c1ccc(O[C@H]2CCC(CC2)NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1 |r,wD:9.8,(10.67,-.77,;9.34,,;8,-.77,;8,-2.31,;6.67,,;5.33,-.77,;4,,;4,1.54,;2.67,2.31,;1.33,1.54,;,2.31,;-1.33,1.54,;-1.33,,;,-.77,;1.33,,;-2.67,-.77,;-4,,;-4,1.54,;-5.33,-.77,;-6.67,,;-6.67,1.54,;-8,2.31,;-9.34,1.54,;-10.67,2.31,;-10.67,3.85,;-10.67,5.39,;-9.34,4.62,;-12,4.62,;-9.34,,;-8,-.77,;5.33,2.31,;6.67,1.54,)|
Show InChI InChI=1S/C22H24F3N3O4/c1-26-20(29)14-2-8-17(9-3-14)31-18-10-4-15(5-11-18)27-21(30)28-16-6-12-19(13-7-16)32-22(23,24)25/h2-3,6-9,12-13,15,18H,4-5,10-11H2,1H3,(H,26,29)(H2,27,28,30)/t15?,18-
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n/an/a>1.00E+4n/an/an/an/a7.5n/a



The Regents of the University of California

US Patent


Assay Description
Inhibitor Concentration at 50% enzyme inhibition (IC50) values were calculated by quantifying the end-point ADP production from each kinase reaction ...

US Patent US9029401 (2015)


BindingDB Entry DOI: 10.7270/Q24Q7SR4
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM158481
PNG
(US9029401, 1728 (t-TUCB))
Show SMILES OC(=O)c1ccc(O[C@H]2CC[C@@H](CC2)NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1 |r,wU:8.7,wD:11.14,(10,,;8.67,-.77,;8.67,-2.31,;7.34,,;6,-.77,;4.67,,;4.67,1.54,;3.33,2.31,;2,1.54,;2,,;.67,-.77,;-.67,,;-.67,1.54,;.67,2.31,;-2,-.77,;-3.33,,;-3.33,1.54,;-4.67,-.77,;-6,,;-6,1.54,;-7.34,2.31,;-8.67,1.54,;-10,2.31,;-10,3.85,;-10,5.39,;-8.67,4.62,;-11.34,4.62,;-8.67,,;-7.34,-.77,;6,2.31,;7.34,1.54,)|
Show InChI InChI=1S/C21H21F3N2O5/c22-21(23,24)31-18-11-5-15(6-12-18)26-20(29)25-14-3-9-17(10-4-14)30-16-7-1-13(2-8-16)19(27)28/h1-2,5-8,11-12,14,17H,3-4,9-10H2,(H,27,28)(H2,25,26,29)/t14-,17-
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n/an/a>1.00E+4n/an/an/an/a7.5n/a



The Regents of the University of California

US Patent


Assay Description
Inhibitor Concentration at 50% enzyme inhibition (IC50) values were calculated by quantifying the end-point ADP production from each kinase reaction ...

US Patent US9029401 (2015)


BindingDB Entry DOI: 10.7270/Q24Q7SR4
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM158482
PNG
(US9029401, 2084)
Show SMILES OC(=O)c1ccc(O[C@H]2CCC(CC2)NC(=O)Nc2ccc(Cl)cc2)cc1 |r,wU:8.7,(10,,;8.67,-.77,;8.67,-2.31,;7.34,,;6,-.77,;4.67,,;4.67,1.54,;3.33,2.31,;2,1.54,;2,,;.67,-.77,;-.67,,;-.67,1.54,;.67,2.31,;-2,-.77,;-3.33,,;-3.33,1.54,;-4.67,-.77,;-6,,;-6,1.54,;-7.34,2.31,;-8.67,1.54,;-10,2.31,;-8.67,,;-7.34,-.77,;6,2.31,;7.34,1.54,)|
Show InChI InChI=1S/C20H21ClN2O4/c21-14-3-5-15(6-4-14)22-20(26)23-16-7-11-18(12-8-16)27-17-9-1-13(2-10-17)19(24)25/h1-6,9-10,16,18H,7-8,11-12H2,(H,24,25)(H2,22,23,26)/t16?,18-
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n/an/a>1.00E+4n/an/an/an/a7.5n/a



The Regents of the University of California

US Patent


Assay Description
Inhibitor Concentration at 50% enzyme inhibition (IC50) values were calculated by quantifying the end-point ADP production from each kinase reaction ...

US Patent US9029401 (2015)


BindingDB Entry DOI: 10.7270/Q24Q7SR4
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf [V600E]


(Homo sapiens (Human))		BDBM158489
PNG
(US9029401, 2280)
Show SMILES CC(C)(C)OC(=O)c1cc(O[C@H]2CCC(CC2)NC(=O)Nc2ccc(Cl)c(c2)C(F)(F)F)ccn1 |r,wU:11.10,(12.21,.77,;10.67,.77,;10.67,2.31,;10.67,-.77,;9.13,.77,;7.8,1.54,;7.8,3.08,;6.46,.77,;5.13,1.54,;3.79,.77,;2.46,1.54,;1.13,.77,;1.13,-.77,;-.21,-1.54,;-1.54,-.77,;-1.54,.77,;-.21,1.54,;-2.87,-1.54,;-4.21,-.77,;-4.21,.77,;-5.54,-1.54,;-6.87,-.77,;-6.87,.77,;-8.21,1.54,;-9.54,.77,;-10.88,1.54,;-9.54,-.77,;-8.21,-1.54,;-10.88,-1.54,;-12.21,-.77,;-10.88,-3.08,;-12.21,-2.31,;3.79,-.77,;5.13,-1.54,;6.46,-.77,)|
Show InChI InChI=1S/C24H27ClF3N3O4/c1-23(2,3)35-21(32)20-13-17(10-11-29-20)34-16-7-4-14(5-8-16)30-22(33)31-15-6-9-19(25)18(12-15)24(26,27)28/h6,9-14,16H,4-5,7-8H2,1-3H3,(H2,30,31,33)/t14?,16-
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n/an/a>1.00E+4n/an/an/an/a7.5n/a



The Regents of the University of California

US Patent


Assay Description
Inhibitor Concentration at 50% enzyme inhibition (IC50) values were calculated by quantifying the end-point ADP production from each kinase reaction ...

US Patent US9029401 (2015)


BindingDB Entry DOI: 10.7270/Q24Q7SR4
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM50436441
PNG
(CHEMBL2397143 | US9029401, 2575)
Show SMILES CNC(=O)c1cc(O[C@H]2CC[C@@H](CC2)NC(=O)Nc2ccc(OC(F)(F)F)cc2)ccn1 |r,wU:8.7,wD:11.14,(16.58,-24.39,;16.58,-22.85,;15.25,-22.08,;13.92,-22.84,;15.26,-20.54,;13.93,-19.77,;13.94,-18.22,;12.6,-17.45,;11.27,-18.22,;11.27,-19.76,;9.94,-20.52,;8.61,-19.76,;8.61,-18.22,;9.94,-17.44,;7.28,-20.53,;5.94,-19.76,;5.94,-18.22,;4.61,-20.53,;3.28,-19.76,;3.28,-18.22,;1.95,-17.45,;.61,-18.23,;-.72,-17.46,;-.74,-15.92,;-2.06,-15.15,;.61,-15.15,;-.74,-14.37,;.62,-19.77,;1.95,-20.53,;15.26,-17.46,;16.6,-18.22,;16.6,-19.77,)|
Show InChI InChI=1S/C21H23F3N4O4/c1-25-19(29)18-12-17(10-11-26-18)31-15-6-2-13(3-7-15)27-20(30)28-14-4-8-16(9-5-14)32-21(22,23)24/h4-5,8-13,15H,2-3,6-7H2,1H3,(H,25,29)(H2,27,28,30)/t13-,15-
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n/an/a>1.00E+4n/an/an/an/a7.5n/a



The Regents of the University of California

US Patent


Assay Description
Inhibitor Concentration at 50% enzyme inhibition (IC50) values were calculated by quantifying the end-point ADP production from each kinase reaction ...

US Patent US9029401 (2015)


BindingDB Entry DOI: 10.7270/Q24Q7SR4
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM158494
PNG
(US9029401, 2372)
Show SMILES OC(=O)c1ccc(O[C@H]2CC[C@@H](CC2)NC(=O)Nc2ccc(cc2)C(F)(F)F)cc1 |r,wU:8.7,wD:11.14,(10.67,-.77,;9.34,-1.54,;9.34,-3.08,;8,-.77,;6.67,-1.54,;5.33,-.77,;5.33,.77,;4,1.54,;2.67,.77,;2.67,-.77,;1.33,-1.54,;,-.77,;,.77,;1.33,1.54,;-1.33,-1.54,;-2.67,-.77,;-2.67,.77,;-4,-1.54,;-5.33,-.77,;-5.33,.77,;-6.67,1.54,;-8,.77,;-8,-.77,;-6.67,-1.54,;-9.34,1.54,;-10.67,.77,;-9.34,3.08,;-10.67,2.31,;6.67,1.54,;8,.77,)|
Show InChI InChI=1S/C21H21F3N2O4/c22-21(23,24)14-3-5-15(6-4-14)25-20(29)26-16-7-11-18(12-8-16)30-17-9-1-13(2-10-17)19(27)28/h1-6,9-10,16,18H,7-8,11-12H2,(H,27,28)(H2,25,26,29)/t16-,18-
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n/an/a>1.00E+4n/an/an/an/a7.5n/a



The Regents of the University of California

US Patent


Assay Description
Inhibitor Concentration at 50% enzyme inhibition (IC50) values were calculated by quantifying the end-point ADP production from each kinase reaction ...

US Patent US9029401 (2015)


BindingDB Entry DOI: 10.7270/Q24Q7SR4
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM158491
PNG
(US9029401, 2315)
Show SMILES CC(C)(C)OC(=O)c1ccc(O[C@H]2CC[C@@H](CC2)NC(=O)Nc2ccc(Cl)c(c2)C(F)(F)F)cn1 |r,wU:12.11,wD:15.18,(12.21,,;10.67,,;10.67,1.54,;10.67,-1.54,;9.13,,;7.8,-.77,;7.8,-2.31,;6.46,,;5.13,-.77,;3.79,,;3.79,1.54,;2.46,2.31,;1.13,1.54,;1.13,,;-.21,-.77,;-1.54,,;-1.54,1.54,;-.21,2.31,;-2.87,-.77,;-4.21,,;-4.21,1.54,;-5.54,-.77,;-6.87,,;-6.87,1.54,;-8.21,2.31,;-9.54,1.54,;-10.88,2.31,;-9.54,,;-8.21,-.77,;-10.88,-.77,;-12.21,,;-10.88,-2.31,;-12.21,-1.54,;5.13,2.31,;6.46,1.54,)|
Show InChI InChI=1S/C24H27ClF3N3O4/c1-23(2,3)35-21(32)20-11-9-17(13-29-20)34-16-7-4-14(5-8-16)30-22(33)31-15-6-10-19(25)18(12-15)24(26,27)28/h6,9-14,16H,4-5,7-8H2,1-3H3,(H2,30,31,33)/t14-,16-
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n/an/a>1.00E+4n/an/an/an/a7.5n/a



The Regents of the University of California

US Patent


Assay Description
Inhibitor Concentration at 50% enzyme inhibition (IC50) values were calculated by quantifying the end-point ADP production from each kinase reaction ...

US Patent US9029401 (2015)


BindingDB Entry DOI: 10.7270/Q24Q7SR4
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM158478
PNG
(US10189853, sunitinib | US9029401, Sunitinib | US9...)
Show SMILES CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3cccc(F)c23)c1C
Show InChI InChI=1S/C22H27FN4O2/c1-5-27(6-2)11-10-24-22(29)19-13(3)18(25-14(19)4)12-15-20-16(23)8-7-9-17(20)26-21(15)28/h7-9,12,25H,5-6,10-11H2,1-4H3,(H,24,29)(H,26,28)/b15-12-
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The Regents of the University of California

US Patent


Assay Description
See reference (Jones, P. D.; Wolf, N. M.; Morisseau, C.; Whetstone, P.; Hock, B.; Hammock, B. D. Anal. Biochem. 343:66-75; 2005) for sEH assay.

US Patent US9029401 (2015)


BindingDB Entry DOI: 10.7270/Q24Q7SR4
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM158490
PNG
(US9029401, 2288)
Show SMILES FC(F)(F)c1ccc(O[C@H]2CC[C@@H](CC2)NC(=O)Nc2ccc(Cl)c(c2)C(F)(F)F)nc1 |r,wU:9.8,wD:12.15,(10.71,-1.64,;9.39,-.86,;8.6,-2.18,;10.17,.47,;8.06,-.07,;6.67,-.77,;5.33,,;5.33,1.54,;4,2.31,;2.67,1.54,;2.67,,;1.33,-.77,;;,1.54,;1.33,2.31,;-1.33,-.77,;-2.67,,;-2.67,1.54,;-4,-.77,;-5.33,,;-5.33,1.54,;-6.67,2.31,;-8,1.54,;-9.34,2.31,;-8,,;-6.67,-.77,;-9.34,-.77,;-10.67,,;-9.34,-2.31,;-10.67,-1.54,;6.67,2.31,;8,1.54,)|
Show InChI InChI=1S/C20H18ClF6N3O2/c21-16-7-4-13(9-15(16)20(25,26)27)30-18(31)29-12-2-5-14(6-3-12)32-17-8-1-11(10-28-17)19(22,23)24/h1,4,7-10,12,14H,2-3,5-6H2,(H2,29,30,31)/t12-,14-
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n/an/a>1.00E+4n/an/an/an/a7.5n/a



The Regents of the University of California

US Patent


Assay Description
Inhibitor Concentration at 50% enzyme inhibition (IC50) values were calculated by quantifying the end-point ADP production from each kinase reaction ...

US Patent US9029401 (2015)


BindingDB Entry DOI: 10.7270/Q24Q7SR4
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf [V600E]


(Homo sapiens (Human))		BDBM158490
PNG
(US9029401, 2288)
Show SMILES FC(F)(F)c1ccc(O[C@H]2CC[C@@H](CC2)NC(=O)Nc2ccc(Cl)c(c2)C(F)(F)F)nc1 |r,wU:9.8,wD:12.15,(10.71,-1.64,;9.39,-.86,;8.6,-2.18,;10.17,.47,;8.06,-.07,;6.67,-.77,;5.33,,;5.33,1.54,;4,2.31,;2.67,1.54,;2.67,,;1.33,-.77,;;,1.54,;1.33,2.31,;-1.33,-.77,;-2.67,,;-2.67,1.54,;-4,-.77,;-5.33,,;-5.33,1.54,;-6.67,2.31,;-8,1.54,;-9.34,2.31,;-8,,;-6.67,-.77,;-9.34,-.77,;-10.67,,;-9.34,-2.31,;-10.67,-1.54,;6.67,2.31,;8,1.54,)|
Show InChI InChI=1S/C20H18ClF6N3O2/c21-16-7-4-13(9-15(16)20(25,26)27)30-18(31)29-12-2-5-14(6-3-12)32-17-8-1-11(10-28-17)19(22,23)24/h1,4,7-10,12,14H,2-3,5-6H2,(H2,29,30,31)/t12-,14-
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n/an/a>1.00E+4n/an/an/an/a7.5n/a



The Regents of the University of California

US Patent


Assay Description
Inhibitor Concentration at 50% enzyme inhibition (IC50) values were calculated by quantifying the end-point ADP production from each kinase reaction ...

US Patent US9029401 (2015)


BindingDB Entry DOI: 10.7270/Q24Q7SR4
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM50436432
PNG
(CHEMBL2397136 | US9029401, 2287)
Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)ccn1 |TLB:15:16:19:23.22.21,THB:17:18:21:25.16.24,17:16:19.18.23:21,24:16:19:23.22.21,24:22:19:25.17.16|
Show InChI InChI=1S/C24H28N4O3/c1-25-22(29)21-11-20(6-7-26-21)31-19-4-2-18(3-5-19)27-23(30)28-24-12-15-8-16(13-24)10-17(9-15)14-24/h2-7,11,15-17H,8-10,12-14H2,1H3,(H,25,29)(H2,27,28,30)
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n/an/a>1.00E+4n/an/an/an/a7.5n/a



The Regents of the University of California

US Patent


Assay Description
Inhibitor Concentration at 50% enzyme inhibition (IC50) values were calculated by quantifying the end-point ADP production from each kinase reaction ...

US Patent US9029401 (2015)


BindingDB Entry DOI: 10.7270/Q24Q7SR4
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%