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Compile Data Set for Download or QSAR

Found 855 hits with Last Name = 'ang' and Initial = 'sh'   
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
Epoxide hydratase


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



University of California Davis

Curated by ChEMBL


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


J Med Chem 57: 7016-30 (2014)


Article DOI: 10.1021/jm500694p
BindingDB Entry DOI: 10.7270/Q2FJ2JJQ
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50100528
PNG
(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)
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<0.0200n/an/an/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


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


J Med Chem 57: 7016-30 (2014)


Article DOI: 10.1021/jm500694p
BindingDB Entry DOI: 10.7270/Q2FJ2JJQ
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50100521
PNG
(CHEMBL3327078)
Show SMILES CC[C@H](C)C(=O)N1CCC(CC1)NC(=O)Nc1ccc(OC(F)(F)F)cc1 |r|
Show InChI InChI=1/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-/s2
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0.190n/an/an/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


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


J Med Chem 57: 7016-30 (2014)


Article DOI: 10.1021/jm500694p
BindingDB Entry DOI: 10.7270/Q2FJ2JJQ
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50100519
PNG
(CHEMBL3327067)
Show SMILES CC[C@H](C)C(=O)N1CCC(CC1)NC(=O)Nc1ccc(cc1)C(F)(F)F |r|
Show InChI InChI=1/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-/s2
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0.220n/an/an/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


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


J Med Chem 57: 7016-30 (2014)


Article DOI: 10.1021/jm500694p
BindingDB Entry DOI: 10.7270/Q2FJ2JJQ
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50100531
PNG
(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=1/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-
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0.230n/an/an/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


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


J Med Chem 57: 7016-30 (2014)


Article DOI: 10.1021/jm500694p
BindingDB Entry DOI: 10.7270/Q2FJ2JJQ
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50100520
PNG
(CHEMBL3327077)
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)
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0.310n/an/an/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


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


J Med Chem 57: 7016-30 (2014)


Article DOI: 10.1021/jm500694p
BindingDB Entry DOI: 10.7270/Q2FJ2JJQ
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50100534
PNG
(CHEMBL3327074)
Show SMILES CCC(C)C(=O)N1CCC(CC1)NC(=O)Nc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1/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)
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0.360n/an/an/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


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


J Med Chem 57: 7016-30 (2014)


Article DOI: 10.1021/jm500694p
BindingDB Entry DOI: 10.7270/Q2FJ2JJQ
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50100541
PNG
(CHEMBL3327066)
Show SMILES CCC(C)C(=O)N1CCC(CC1)NC(=O)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1/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)
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0.370n/an/an/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


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


J Med Chem 57: 7016-30 (2014)


Article DOI: 10.1021/jm500694p
BindingDB Entry DOI: 10.7270/Q2FJ2JJQ
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50100539
PNG
(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)
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0.430n/an/an/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


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


J Med Chem 57: 7016-30 (2014)


Article DOI: 10.1021/jm500694p
BindingDB Entry DOI: 10.7270/Q2FJ2JJQ
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50100522
PNG
(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)
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0.440n/an/an/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


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


J Med Chem 57: 7016-30 (2014)


Article DOI: 10.1021/jm500694p
BindingDB Entry DOI: 10.7270/Q2FJ2JJQ
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50100542
PNG
(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)
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0.490n/an/an/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


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


J Med Chem 57: 7016-30 (2014)


Article DOI: 10.1021/jm500694p
BindingDB Entry DOI: 10.7270/Q2FJ2JJQ
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50100540
PNG
(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)
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0.490n/an/an/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


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


J Med Chem 57: 7016-30 (2014)


Article DOI: 10.1021/jm500694p
BindingDB Entry DOI: 10.7270/Q2FJ2JJQ
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50327846
PNG
(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)
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0.550n/an/an/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


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


J Med Chem 57: 7016-30 (2014)


Article DOI: 10.1021/jm500694p
BindingDB Entry DOI: 10.7270/Q2FJ2JJQ
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50100518
PNG
(CHEMBL3327064)
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)
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0.660n/an/an/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


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


J Med Chem 57: 7016-30 (2014)


Article DOI: 10.1021/jm500694p
BindingDB Entry DOI: 10.7270/Q2FJ2JJQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epoxide hydratase


(Homo sapiens (Human))
BDBM50327809
PNG
(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)
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0.910n/an/an/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


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


J Med Chem 57: 7016-30 (2014)


Article DOI: 10.1021/jm500694p
BindingDB Entry DOI: 10.7270/Q2FJ2JJQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epoxide hydratase


(Homo sapiens (Human))
BDBM50100523
PNG
(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)
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0.980n/an/an/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


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


J Med Chem 57: 7016-30 (2014)


Article DOI: 10.1021/jm500694p
BindingDB Entry DOI: 10.7270/Q2FJ2JJQ
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50100532
PNG
(CHEMBL3327076)
Show SMILES CCC(C)C(=O)N1CCC(CC1)NC(=O)NC1CCCCCC1
Show InChI InChI=1/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)
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0.990n/an/an/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


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


J Med Chem 57: 7016-30 (2014)


Article DOI: 10.1021/jm500694p
BindingDB Entry DOI: 10.7270/Q2FJ2JJQ
More data for this
Ligand-Target Pair
Epoxide hydratase


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



University of California Davis

Curated by ChEMBL


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


J Med Chem 57: 7016-30 (2014)


Article DOI: 10.1021/jm500694p
BindingDB Entry DOI: 10.7270/Q2FJ2JJQ
More data for this
Ligand-Target Pair
Epoxide hydratase


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



University of California Davis

Curated by ChEMBL


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


J Med Chem 57: 7016-30 (2014)


Article DOI: 10.1021/jm500694p
BindingDB Entry DOI: 10.7270/Q2FJ2JJQ
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50335967
PNG
(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)
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1.20n/an/an/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


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


J Med Chem 57: 7016-30 (2014)


Article DOI: 10.1021/jm500694p
BindingDB Entry DOI: 10.7270/Q2FJ2JJQ
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50100533
PNG
(CHEMBL3327075)
Show SMILES CCC(C)C(=O)N1CCC(CC1)NC(=O)NC1CCCCC1
Show InChI InChI=1/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)
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1.20n/an/an/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


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


J Med Chem 57: 7016-30 (2014)


Article DOI: 10.1021/jm500694p
BindingDB Entry DOI: 10.7270/Q2FJ2JJQ
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50100538
PNG
(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)
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1.20n/an/an/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


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


J Med Chem 57: 7016-30 (2014)


Article DOI: 10.1021/jm500694p
BindingDB Entry DOI: 10.7270/Q2FJ2JJQ
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50100526
PNG
(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)
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1.5n/an/an/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


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


J Med Chem 57: 7016-30 (2014)


Article DOI: 10.1021/jm500694p
BindingDB Entry DOI: 10.7270/Q2FJ2JJQ
More data for this
Ligand-Target Pair
Epoxide hydratase


(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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1.5n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant soluble epoxide hydrolase using [3H]-tDPPO as substrate


Bioorg Med Chem Lett 23: 3818-21 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.083
BindingDB Entry DOI: 10.7270/Q25X2BBV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epoxide hydratase


(Homo sapiens (Human))
BDBM50100527
PNG
(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)
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1.70n/an/an/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


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


J Med Chem 57: 7016-30 (2014)


Article DOI: 10.1021/jm500694p
BindingDB Entry DOI: 10.7270/Q2FJ2JJQ
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50100524
PNG
(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)
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1.80n/an/an/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


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


J Med Chem 57: 7016-30 (2014)


Article DOI: 10.1021/jm500694p
BindingDB Entry DOI: 10.7270/Q2FJ2JJQ
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50100543
PNG
(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)
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2.20n/an/an/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


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


J Med Chem 57: 7016-30 (2014)


Article DOI: 10.1021/jm500694p
BindingDB Entry DOI: 10.7270/Q2FJ2JJQ
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50100536
PNG
(CHEMBL3327072)
Show SMILES CCC(C)C(=O)N1CCC(CC1)NC(=O)Nc1ccc(cc1)C(C)(C)C
Show InChI InChI=1/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)
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2.40n/an/an/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


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


J Med Chem 57: 7016-30 (2014)


Article DOI: 10.1021/jm500694p
BindingDB Entry DOI: 10.7270/Q2FJ2JJQ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50221531
PNG
(6-methoxy-7-(3-(4-methylpiperazin-1-yl)propoxy)-4-...)
Show SMILES COc1cc2c(N[C@@H]3C[C@H]3c3ccccc3)c(cnc2cc1OCCCN1CCN(C)CC1)C#N
Show InChI InChI=1S/C28H33N5O2/c1-32-10-12-33(13-11-32)9-6-14-35-27-17-24-23(16-26(27)34-2)28(21(18-29)19-30-24)31-25-15-22(25)20-7-4-3-5-8-20/h3-5,7-8,16-17,19,22,25H,6,9-15H2,1-2H3,(H,30,31)/t22-,25+/m0/s1
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3n/an/an/an/an/an/an/an/a



Tanabe Research Laboratories USA, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant EGFR by fluorescence polarization assay


Bioorg Med Chem Lett 17: 5978-82 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.071
BindingDB Entry DOI: 10.7270/Q2VM4C0N
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50327814
PNG
(1-(1-Propionylpiperidin-4-yl)-3-(4-(trifluoromethy...)
Show SMILES CCC(=O)N1CCC(CC1)NC(=O)Nc1ccc(cc1)C(F)(F)F
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)
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3n/an/an/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


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


J Med Chem 57: 7016-30 (2014)


Article DOI: 10.1021/jm500694p
BindingDB Entry DOI: 10.7270/Q2FJ2JJQ
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50335968
PNG
(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)
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7.20n/an/an/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


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


J Med Chem 57: 7016-30 (2014)


Article DOI: 10.1021/jm500694p
BindingDB Entry DOI: 10.7270/Q2FJ2JJQ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50221516
PNG
(6-methoxy-7-(3-morpholinopropoxy)-4-((1R,2S)-2-phe...)
Show SMILES COc1cc2c(N[C@@H]3C[C@H]3c3ccccc3)c(cnc2cc1OCCCN1CCOCC1)C#N
Show InChI InChI=1S/C27H30N4O3/c1-32-25-15-22-23(16-26(25)34-11-5-8-31-9-12-33-13-10-31)29-18-20(17-28)27(22)30-24-14-21(24)19-6-3-2-4-7-19/h2-4,6-7,15-16,18,21,24H,5,8-14H2,1H3,(H,29,30)/t21-,24+/m0/s1
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8.40n/an/an/an/an/an/an/an/a



Tanabe Research Laboratories USA, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant EGFR by fluorescence polarization assay


Bioorg Med Chem Lett 17: 5978-82 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.071
BindingDB Entry DOI: 10.7270/Q2VM4C0N
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50100529
PNG
(CHEMBL3327080)
Show SMILES CC[C@H](C)C(=O)N1CCC(CC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1 |r|
Show InChI InChI=1/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-/s2
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11n/an/an/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


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


J Med Chem 57: 7016-30 (2014)


Article DOI: 10.1021/jm500694p
BindingDB Entry DOI: 10.7270/Q2FJ2JJQ
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50335972
PNG
(1-(1-acetylpiperidin-4-yl)-3-(4-(trifluoromethyl)p...)
Show SMILES CC(=O)N1CCC(CC1)NC(=O)Nc1ccc(cc1)C(F)(F)F
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)
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15n/an/an/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


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


J Med Chem 57: 7016-30 (2014)


Article DOI: 10.1021/jm500694p
BindingDB Entry DOI: 10.7270/Q2FJ2JJQ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50221518
PNG
(6,7-dimethoxy-4-((1R,2S)-2-phenylcyclopropylamino)...)
Show SMILES COc1cc2ncc(C#N)c(N[C@@H]3C[C@H]3c3ccccc3)c2cc1OC
Show InChI InChI=1S/C21H19N3O2/c1-25-19-9-16-17(10-20(19)26-2)23-12-14(11-22)21(16)24-18-8-15(18)13-6-4-3-5-7-13/h3-7,9-10,12,15,18H,8H2,1-2H3,(H,23,24)/t15-,18+/m0/s1
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24n/an/an/an/an/an/an/an/a



Tanabe Research Laboratories USA, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant EGFR by fluorescence polarization assay


Bioorg Med Chem Lett 17: 5978-82 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.071
BindingDB Entry DOI: 10.7270/Q2VM4C0N
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50169743
PNG
((13S,17S)-13-Methyl-7-[9-(4,4,5,5,5-pentafluoro-pe...)
Show SMILES C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc1cc(O)ccc31 |r|
Show InChI InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29-,30+,41?/m1/s1
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26n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant soluble epoxide hydrolase using [3H]-tDPPO as substrate


Bioorg Med Chem Lett 23: 3818-21 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.083
BindingDB Entry DOI: 10.7270/Q25X2BBV
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50221531
PNG
(6-methoxy-7-(3-(4-methylpiperazin-1-yl)propoxy)-4-...)
Show SMILES COc1cc2c(N[C@@H]3C[C@H]3c3ccccc3)c(cnc2cc1OCCCN1CCN(C)CC1)C#N
Show InChI InChI=1S/C28H33N5O2/c1-32-10-12-33(13-11-32)9-6-14-35-27-17-24-23(16-26(27)34-2)28(21(18-29)19-30-24)31-25-15-22(25)20-7-4-3-5-8-20/h3-5,7-8,16-17,19,22,25H,6,9-15H2,1-2H3,(H,30,31)/t22-,25+/m0/s1
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27n/an/an/an/an/an/an/an/a



Tanabe Research Laboratories USA, Inc.

Curated by ChEMBL


Assay Description
Inhibition of SRC


Bioorg Med Chem Lett 17: 5978-82 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.071
BindingDB Entry DOI: 10.7270/Q2VM4C0N
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50221535
PNG
(4-((1R,2S)-2-(2-fluorophenyl)cyclopropylamino)-6,7...)
Show SMILES COc1cc2ncc(C#N)c(N[C@@H]3C[C@H]3c3ccccc3F)c2cc1OC
Show InChI InChI=1S/C21H18FN3O2/c1-26-19-8-15-17(9-20(19)27-2)24-11-12(10-23)21(15)25-18-7-14(18)13-5-3-4-6-16(13)22/h3-6,8-9,11,14,18H,7H2,1-2H3,(H,24,25)/t14-,18+/m0/s1
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36n/an/an/an/an/an/an/an/a



Tanabe Research Laboratories USA, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant EGFR by fluorescence polarization assay


Bioorg Med Chem Lett 17: 5978-82 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.071
BindingDB Entry DOI: 10.7270/Q2VM4C0N
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50221522
PNG
(6-(4-(aminomethyl)phenyl)-4-((1R,2S)-2-phenylcyclo...)
Show SMILES NCc1ccc(cc1)-c1ccc2ncc(C#N)c(N[C@@H]3C[C@H]3c3ccccc3)c2c1
Show InChI InChI=1S/C26H22N4/c27-14-17-6-8-18(9-7-17)20-10-11-24-23(12-20)26(21(15-28)16-29-24)30-25-13-22(25)19-4-2-1-3-5-19/h1-12,16,22,25H,13-14,27H2,(H,29,30)/t22-,25+/m0/s1
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40n/an/an/an/an/an/an/an/a



Tanabe Research Laboratories USA, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant EGFR by fluorescence polarization assay


Bioorg Med Chem Lett 17: 5978-82 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.071
BindingDB Entry DOI: 10.7270/Q2VM4C0N
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM50221531
PNG
(6-methoxy-7-(3-(4-methylpiperazin-1-yl)propoxy)-4-...)
Show SMILES COc1cc2c(N[C@@H]3C[C@H]3c3ccccc3)c(cnc2cc1OCCCN1CCN(C)CC1)C#N
Show InChI InChI=1S/C28H33N5O2/c1-32-10-12-33(13-11-32)9-6-14-35-27-17-24-23(16-26(27)34-2)28(21(18-29)19-30-24)31-25-15-22(25)20-7-4-3-5-8-20/h3-5,7-8,16-17,19,22,25H,6,9-15H2,1-2H3,(H,30,31)/t22-,25+/m0/s1
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41n/an/an/an/an/an/an/an/a



Tanabe Research Laboratories USA, Inc.

Curated by ChEMBL


Assay Description
Inhibition of SYK


Bioorg Med Chem Lett 17: 5978-82 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.071
BindingDB Entry DOI: 10.7270/Q2VM4C0N
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50221530
PNG
(6,7-diethyl-2-ethynyl-1-(((1S,2R)-2-p-tolylcyclopr...)
Show SMILES COc1cc2ncc(C#N)c(N[C@@H]3C[C@H]3c3ccc(Cl)cc3)c2cc1OC
Show InChI InChI=1S/C21H18ClN3O2/c1-26-19-8-16-17(9-20(19)27-2)24-11-13(10-23)21(16)25-18-7-15(18)12-3-5-14(22)6-4-12/h3-6,8-9,11,15,18H,7H2,1-2H3,(H,24,25)/t15-,18+/m0/s1
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44n/an/an/an/an/an/an/an/a



Tanabe Research Laboratories USA, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant EGFR by fluorescence polarization assay


Bioorg Med Chem Lett 17: 5978-82 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.071
BindingDB Entry DOI: 10.7270/Q2VM4C0N
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50221531
PNG
(6-methoxy-7-(3-(4-methylpiperazin-1-yl)propoxy)-4-...)
Show SMILES COc1cc2c(N[C@@H]3C[C@H]3c3ccccc3)c(cnc2cc1OCCCN1CCN(C)CC1)C#N
Show InChI InChI=1S/C28H33N5O2/c1-32-10-12-33(13-11-32)9-6-14-35-27-17-24-23(16-26(27)34-2)28(21(18-29)19-30-24)31-25-15-22(25)20-7-4-3-5-8-20/h3-5,7-8,16-17,19,22,25H,6,9-15H2,1-2H3,(H,30,31)/t22-,25+/m0/s1
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44n/an/an/an/an/an/an/an/a



Tanabe Research Laboratories USA, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ABL


Bioorg Med Chem Lett 17: 5978-82 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.071
BindingDB Entry DOI: 10.7270/Q2VM4C0N
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50221516
PNG
(6-methoxy-7-(3-morpholinopropoxy)-4-((1R,2S)-2-phe...)
Show SMILES COc1cc2c(N[C@@H]3C[C@H]3c3ccccc3)c(cnc2cc1OCCCN1CCOCC1)C#N
Show InChI InChI=1S/C27H30N4O3/c1-32-25-15-22-23(16-26(25)34-11-5-8-31-9-12-33-13-10-31)29-18-20(17-28)27(22)30-24-14-21(24)19-6-3-2-4-7-19/h2-4,6-7,15-16,18,21,24H,5,8-14H2,1H3,(H,29,30)/t21-,24+/m0/s1
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45n/an/an/an/an/an/an/an/a



Tanabe Research Laboratories USA, Inc.

Curated by ChEMBL


Assay Description
Inhibition of SRC


Bioorg Med Chem Lett 17: 5978-82 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.071
BindingDB Entry DOI: 10.7270/Q2VM4C0N
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50221524
PNG
(6-methoxy-4-((1R,2S)-2-phenylcyclopropylamino)-7-(...)
Show SMILES COc1cc2c(N[C@@H]3C[C@H]3c3ccccc3)c(cnc2cc1OCCCc1cccnc1)C#N
Show InChI InChI=1S/C28H26N4O2/c1-33-26-14-23-24(15-27(26)34-12-6-8-19-7-5-11-30-17-19)31-18-21(16-29)28(23)32-25-13-22(25)20-9-3-2-4-10-20/h2-5,7,9-11,14-15,17-18,22,25H,6,8,12-13H2,1H3,(H,31,32)/t22-,25+/m0/s1
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49n/an/an/an/an/an/an/an/a



Tanabe Research Laboratories USA, Inc.

Curated by ChEMBL


Assay Description
Inhibition of SRC


Bioorg Med Chem Lett 17: 5978-82 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.071
BindingDB Entry DOI: 10.7270/Q2VM4C0N
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50221527
PNG
(7-methoxy-6-(3-morpholinopropoxy)-4-((1R,2S)-2-phe...)
Show SMILES COc1cc2ncc(C#N)c(N[C@@H]3C[C@H]3c3ccccc3)c2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C27H30N4O3/c1-32-25-16-23-22(15-26(25)34-11-5-8-31-9-12-33-13-10-31)27(20(17-28)18-29-23)30-24-14-21(24)19-6-3-2-4-7-19/h2-4,6-7,15-16,18,21,24H,5,8-14H2,1H3,(H,29,30)/t21-,24+/m0/s1
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52n/an/an/an/an/an/an/an/a



Tanabe Research Laboratories USA, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant EGFR by fluorescence polarization assay


Bioorg Med Chem Lett 17: 5978-82 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.071
BindingDB Entry DOI: 10.7270/Q2VM4C0N
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50221533
PNG
(4-((1R,2S)-2-(3-bromophenyl)cyclopropylamino)-6,7-...)
Show SMILES COc1cc2ncc(C#N)c(N[C@@H]3C[C@H]3c3cccc(Br)c3)c2cc1OC
Show InChI InChI=1S/C21H18BrN3O2/c1-26-19-8-16-17(9-20(19)27-2)24-11-13(10-23)21(16)25-18-7-15(18)12-4-3-5-14(22)6-12/h3-6,8-9,11,15,18H,7H2,1-2H3,(H,24,25)/t15-,18+/m0/s1
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52n/an/an/an/an/an/an/an/a



Tanabe Research Laboratories USA, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant EGFR by fluorescence polarization assay


Bioorg Med Chem Lett 17: 5978-82 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.071
BindingDB Entry DOI: 10.7270/Q2VM4C0N
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50221517
PNG
(6-methoxy-7-(2-methoxyethoxy)-4-((1R,2S)-2-phenylc...)
Show SMILES COCCOc1cc2ncc(C#N)c(N[C@@H]3C[C@H]3c3ccccc3)c2cc1OC
Show InChI InChI=1S/C23H23N3O3/c1-27-8-9-29-22-12-19-18(11-21(22)28-2)23(16(13-24)14-25-19)26-20-10-17(20)15-6-4-3-5-7-15/h3-7,11-12,14,17,20H,8-10H2,1-2H3,(H,25,26)/t17-,20+/m0/s1
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60n/an/an/an/an/an/an/an/a



Tanabe Research Laboratories USA, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant EGFR by fluorescence polarization assay


Bioorg Med Chem Lett 17: 5978-82 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.071
BindingDB Entry DOI: 10.7270/Q2VM4C0N
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50221521
PNG
(7-methoxy-6-(2-morpholinoethoxy)-4-((1R,2S)-2-phen...)
Show SMILES COc1cc2ncc(C#N)c(N[C@@H]3C[C@H]3c3ccccc3)c2cc1OCCN1CCOCC1
Show InChI InChI=1S/C26H28N4O3/c1-31-24-15-22-21(14-25(24)33-12-9-30-7-10-32-11-8-30)26(19(16-27)17-28-22)29-23-13-20(23)18-5-3-2-4-6-18/h2-6,14-15,17,20,23H,7-13H2,1H3,(H,28,29)/t20-,23+/m0/s1
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64n/an/an/an/an/an/an/an/a



Tanabe Research Laboratories USA, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant EGFR by fluorescence polarization assay


Bioorg Med Chem Lett 17: 5978-82 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.071
BindingDB Entry DOI: 10.7270/Q2VM4C0N
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50221528
PNG
(7-methoxy-4-((1R,2S)-2-phenylcyclopropylamino)-6-(...)
Show SMILES COc1cc2ncc(C#N)c(N[C@@H]3C[C@H]3c3ccccc3)c2cc1OCCCc1cccnc1
Show InChI InChI=1S/C28H26N4O2/c1-33-26-15-24-23(14-27(26)34-12-6-8-19-7-5-11-30-17-19)28(21(16-29)18-31-24)32-25-13-22(25)20-9-3-2-4-10-20/h2-5,7,9-11,14-15,17-18,22,25H,6,8,12-13H2,1H3,(H,31,32)/t22-,25+/m0/s1
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68n/an/an/an/an/an/an/an/a



Tanabe Research Laboratories USA, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant EGFR by fluorescence polarization assay


Bioorg Med Chem Lett 17: 5978-82 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.071
BindingDB Entry DOI: 10.7270/Q2VM4C0N
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50221529
PNG
(7-(4-(morpholinomethyl)phenyl)-4-((1R,2S)-2-phenyl...)
Show SMILES N#Cc1cnc2cc(ccc2c1N[C@@H]1C[C@H]1c1ccccc1)-c1ccc(CN2CCOCC2)cc1
Show InChI InChI=1S/C30H28N4O/c31-18-25-19-32-28-16-24(22-8-6-21(7-9-22)20-34-12-14-35-15-13-34)10-11-26(28)30(25)33-29-17-27(29)23-4-2-1-3-5-23/h1-11,16,19,27,29H,12-15,17,20H2,(H,32,33)/t27-,29+/m0/s1
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80n/an/an/an/an/an/an/an/a



Tanabe Research Laboratories USA, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant EGFR by fluorescence polarization assay


Bioorg Med Chem Lett 17: 5978-82 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.071
BindingDB Entry DOI: 10.7270/Q2VM4C0N
More data for this
Ligand-Target Pair
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