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Compile Data Set for Download or QSAR

Found 874 hits with Last Name = 'tsai' and Initial = 'j'   
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
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50378535
PNG
(CHEMBL1204012)
Show SMILES CCN(CC)C(=O)C1CCCN(C1)c1cc(ncn1)-c1c(N)nn2cccnc12
Show InChI InChI=1/C20H26N8O/c1-3-26(4-2)20(29)14-7-5-9-27(12-14)16-11-15(23-13-24-16)17-18(21)25-28-10-6-8-22-19(17)28/h6,8,10-11,13-14H,3-5,7,9,12H2,1-2H3,(H2,21,25)
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7n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of JAK2 by radiometric assay


Bioorg Med Chem Lett 19: 6529-33 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.053
BindingDB Entry DOI: 10.7270/Q2SJ1MKQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM50135653
PNG
(2,4,6,8,10,12-hexa(2-chloro phenylmethyl)-2,4,6,8,...)
Show SMILES Clc1ccccc1CNC1C2N(Cc3ccccc3Cl)C3C(N(Cc4ccccc4Cl)C4(CC4N2Cc2ccccc2Cl)N3Cc2ccccc2Cl)N1Cc1ccccc1Cl
Show InChI InChI=1/C49H44Cl6N6/c50-38-19-7-1-13-32(38)26-56-45-46-57(27-33-14-2-8-20-39(33)51)44-25-49(44)60(30-36-17-5-11-23-42(36)54)47(58(45)28-34-15-3-9-21-40(34)52)48(59(46)29-35-16-4-10-22-41(35)53)61(49)31-37-18-6-12-24-43(37)55/h1-24,44-48,56H,25-31H2
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10n/an/an/an/an/an/an/an/a



National Chung-Hsing University

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against Butyrylcholinesterase


Bioorg Med Chem Lett 13: 2887-90 (2003)


Article DOI: 10.1016/s0960-894x(03)00599-7
BindingDB Entry DOI: 10.7270/Q29C6WT0
More data for this
Ligand-Target Pair
EBifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50192958
PNG
(CHEMBL385894 | N-[6-(3-adamantyl-ureido)-hexanoyl]...)
Show SMILES OC(=O)[C@H](CC1C=NC2C=CC=CC12)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C37H49N5O5/c43-33(13-5-2-8-14-38-36(47)42-37-20-25-15-26(21-37)17-27(16-25)22-37)40-31(18-24-9-3-1-4-10-24)34(44)41-32(35(45)46)19-28-23-39-30-12-7-6-11-29(28)30/h1,3-4,6-7,9-12,23,25-32H,2,5,8,13-22H2,(H,40,43)(H,41,44)(H,45,46)(H2,38,42,47)/t25?,26?,27?,28?,29?,30?,31-,32-,37?/m0/s1
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15n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble Epoxide hydrolase


Bioorg Med Chem Lett 16: 5439-44 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.073
BindingDB Entry DOI: 10.7270/Q2183643
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50135653
PNG
(2,4,6,8,10,12-hexa(2-chloro phenylmethyl)-2,4,6,8,...)
Show SMILES Clc1ccccc1CNC1C2N(Cc3ccccc3Cl)C3C(N(Cc4ccccc4Cl)C4(CC4N2Cc2ccccc2Cl)N3Cc2ccccc2Cl)N1Cc1ccccc1Cl
Show InChI InChI=1/C49H44Cl6N6/c50-38-19-7-1-13-32(38)26-56-45-46-57(27-33-14-2-8-20-39(33)51)44-25-49(44)60(30-36-17-5-11-23-42(36)54)47(58(45)28-34-15-3-9-21-40(34)52)48(59(46)29-35-16-4-10-22-41(35)53)61(49)31-37-18-6-12-24-43(37)55/h1-24,44-48,56H,25-31H2
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39n/an/an/an/an/an/an/an/a



National Chung-Hsing University

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against acetylcholinesterase


Bioorg Med Chem Lett 13: 2887-90 (2003)


Article DOI: 10.1016/s0960-894x(03)00599-7
BindingDB Entry DOI: 10.7270/Q29C6WT0
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM50135654
PNG
(2,4,6,8,10,12-hexa(3,5-dimethoxyphenylmethyl)-2,4,...)
Show SMILES COc1cc(CNC2C3N(Cc4cc(OC)cc(OC)c4)C4C(N(Cc5cc(OC)cc(OC)c5)C5(CC5N3Cc3cc(OC)cc(OC)c3)N4Cc3cc(OC)cc(OC)c3)N2Cc2cc(OC)cc(OC)c2)cc(OC)c1
Show InChI InChI=1/C61H74N6O12/c1-68-44-13-38(14-45(25-44)69-2)32-62-57-58-63(33-39-15-46(70-3)26-47(16-39)71-4)56-31-61(56)66(36-42-21-52(76-9)29-53(22-42)77-10)59(64(57)34-40-17-48(72-5)27-49(18-40)73-6)60(65(58)35-41-19-50(74-7)28-51(20-41)75-8)67(61)37-43-23-54(78-11)30-55(24-43)79-12/h13-30,56-60,62H,31-37H2,1-12H3
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60n/an/an/an/an/an/an/an/a



National Chung-Hsing University

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against Butyrylcholinesterase


Bioorg Med Chem Lett 13: 2887-90 (2003)


Article DOI: 10.1016/s0960-894x(03)00599-7
BindingDB Entry DOI: 10.7270/Q29C6WT0
More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (Human))
BDBM50438750
PNG
(CHEMBL2414884)
Show SMILES OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCNC(=O)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1/C20H26F6N2O5/c21-19(22,23)12-5-11(6-13(8-12)20(24,25)26)7-16(31)27-3-1-2-4-28-9-15(30)18(33)17(32)14(28)10-29/h5-6,8,14-15,17-18,29-30,32-33H,1-4,7,9-10H2,(H,27,31)/t14-,15+,17-,18-/s2
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71n/an/an/an/an/an/an/an/a



Genomics Research Center

Curated by ChEMBL


Assay Description
Competitive inhibition of human beta-glucocerebrosidase by Lineweaver-Burk double reciprocal plot method


Bioorg Med Chem 21: 5021-8 (2013)


Article DOI: 10.1016/j.bmc.2013.06.054
BindingDB Entry DOI: 10.7270/Q2XG9SJX
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50135654
PNG
(2,4,6,8,10,12-hexa(3,5-dimethoxyphenylmethyl)-2,4,...)
Show SMILES COc1cc(CNC2C3N(Cc4cc(OC)cc(OC)c4)C4C(N(Cc5cc(OC)cc(OC)c5)C5(CC5N3Cc3cc(OC)cc(OC)c3)N4Cc3cc(OC)cc(OC)c3)N2Cc2cc(OC)cc(OC)c2)cc(OC)c1
Show InChI InChI=1/C61H74N6O12/c1-68-44-13-38(14-45(25-44)69-2)32-62-57-58-63(33-39-15-46(70-3)26-47(16-39)71-4)56-31-61(56)66(36-42-21-52(76-9)29-53(22-42)77-10)59(64(57)34-40-17-48(72-5)27-49(18-40)73-6)60(65(58)35-41-19-50(74-7)28-51(20-41)75-8)67(61)37-43-23-54(78-11)30-55(24-43)79-12/h13-30,56-60,62H,31-37H2,1-12H3
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130n/an/an/an/an/an/an/an/a



National Chung-Hsing University

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against acetylcholinesterase


Bioorg Med Chem Lett 13: 2887-90 (2003)


Article DOI: 10.1016/s0960-894x(03)00599-7
BindingDB Entry DOI: 10.7270/Q29C6WT0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM50303076
PNG
((R)-3-(6-(1-(4-fluorophenyl)-2-methylpropylamino)p...)
Show SMILES CC(C)[C@@H](Nc1cc(ncn1)-c1c(N)nn2cccnc12)c1ccc(F)cc1
Show InChI InChI=1/C20H20FN7/c1-12(2)18(13-4-6-14(21)7-5-13)26-16-10-15(24-11-25-16)17-19(22)27-28-9-3-8-23-20(17)28/h3-12,18H,1-2H3,(H2,22,27)(H,24,25,26)/t18-/s2
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160n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of FLT3


Bioorg Med Chem Lett 19: 6529-33 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.053
BindingDB Entry DOI: 10.7270/Q2SJ1MKQ
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM50135652
PNG
(2,6,8N,9,11,12-hexabenzo[d][1,3]dioxol-5-ylmethyl-...)
Show SMILES C(NC1C2N(Cc3ccc4OCOc4c3)C3C(N(Cc4ccc5OCOc5c4)C4(CC4N2Cc2ccc4OCOc4c2)N3Cc2ccc3OCOc3c2)N1Cc1ccc2OCOc2c1)c1ccc2OCOc2c1
Show InChI InChI=1/C55H50N6O12/c1-7-38-44(68-26-62-38)13-32(1)20-56-51-52-57(21-33-2-8-39-45(14-33)69-27-63-39)50-19-55(50)60(24-36-5-11-42-48(17-36)72-30-66-42)53(58(51)22-34-3-9-40-46(15-34)70-28-64-40)54(59(52)23-35-4-10-41-47(16-35)71-29-65-41)61(55)25-37-6-12-43-49(18-37)73-31-67-43/h1-18,50-54,56H,19-31H2
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310n/an/an/an/an/an/an/an/a



National Chung-Hsing University

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against Butyrylcholinesterase


Bioorg Med Chem Lett 13: 2887-90 (2003)


Article DOI: 10.1016/s0960-894x(03)00599-7
BindingDB Entry DOI: 10.7270/Q29C6WT0
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50135652
PNG
(2,6,8N,9,11,12-hexabenzo[d][1,3]dioxol-5-ylmethyl-...)
Show SMILES C(NC1C2N(Cc3ccc4OCOc4c3)C3C(N(Cc4ccc5OCOc5c4)C4(CC4N2Cc2ccc4OCOc4c2)N3Cc2ccc3OCOc3c2)N1Cc1ccc2OCOc2c1)c1ccc2OCOc2c1
Show InChI InChI=1/C55H50N6O12/c1-7-38-44(68-26-62-38)13-32(1)20-56-51-52-57(21-33-2-8-39-45(14-33)69-27-63-39)50-19-55(50)60(24-36-5-11-42-48(17-36)72-30-66-42)53(58(51)22-34-3-9-40-46(15-34)70-28-64-40)54(59(52)23-35-4-10-41-47(16-35)71-29-65-41)61(55)25-37-6-12-43-49(18-37)73-31-67-43/h1-18,50-54,56H,19-31H2
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320n/an/an/an/an/an/an/an/a



National Chung-Hsing University

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against acetylcholinesterase


Bioorg Med Chem Lett 13: 2887-90 (2003)


Article DOI: 10.1016/s0960-894x(03)00599-7
BindingDB Entry DOI: 10.7270/Q29C6WT0
More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (Human))
BDBM50438754
PNG
(CHEMBL2414880)
Show SMILES OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCNC(=O)CC1c2ccccc2-c2ccccc12
Show InChI InChI=1/C25H32N2O5/c28-15-21-24(31)25(32)22(29)14-27(21)12-6-5-11-26-23(30)13-20-18-9-3-1-7-16(18)17-8-2-4-10-19(17)20/h1-4,7-10,20-22,24-25,28-29,31-32H,5-6,11-15H2,(H,26,30)/t21-,22+,24-,25-/s2
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400n/an/an/an/an/an/an/an/a



Genomics Research Center

Curated by ChEMBL


Assay Description
Competitive inhibition of human beta-glucocerebrosidase by Lineweaver-Burk double reciprocal plot method


Bioorg Med Chem 21: 5021-8 (2013)


Article DOI: 10.1016/j.bmc.2013.06.054
BindingDB Entry DOI: 10.7270/Q2XG9SJX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50378535
PNG
(CHEMBL1204012)
Show SMILES CCN(CC)C(=O)C1CCCN(C1)c1cc(ncn1)-c1c(N)nn2cccnc12
Show InChI InChI=1/C20H26N8O/c1-3-26(4-2)20(29)14-7-5-9-27(12-14)16-11-15(23-13-24-16)17-18(21)25-28-10-6-8-22-19(17)28/h6,8,10-11,13-14H,3-5,7,9,12H2,1-2H3,(H2,21,25)
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400n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of JAK3 by radiometric assay


Bioorg Med Chem Lett 19: 6529-33 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.053
BindingDB Entry DOI: 10.7270/Q2SJ1MKQ
More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (Human))
BDBM50438752
PNG
(CHEMBL2414882)
Show SMILES OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCNC(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1
Show InChI InChI=1/C31H38N2O5/c34-22-26-29(37)30(38)27(35)21-33(26)19-11-10-18-32-28(36)20-31(23-12-4-1-5-13-23,24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-9,12-17,26-27,29-30,34-35,37-38H,10-11,18-22H2,(H,32,36)/t26-,27+,29-,30-/s2
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400n/an/an/an/an/an/an/an/a



Genomics Research Center

Curated by ChEMBL


Assay Description
Competitive inhibition of human beta-glucocerebrosidase by Lineweaver-Burk double reciprocal plot method


Bioorg Med Chem 21: 5021-8 (2013)


Article DOI: 10.1016/j.bmc.2013.06.054
BindingDB Entry DOI: 10.7270/Q2XG9SJX
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM50135655
PNG
(2,4,6,8,10,12-Hexabenzyl-2,4,6,8,10,12-hexaazatetr...)
Show SMILES C(NC1C2N(Cc3ccccc3)C3C(N(Cc4ccccc4)C4(CC4N2Cc2ccccc2)N3Cc2ccccc2)N1Cc1ccccc1)c1ccccc1
Show InChI InChI=1/C49H50N6/c1-7-19-38(20-8-1)32-50-45-46-51(33-39-21-9-2-10-22-39)44-31-49(44)54(36-42-27-15-5-16-28-42)47(52(45)34-40-23-11-3-12-24-40)48(53(46)35-41-25-13-4-14-26-41)55(49)37-43-29-17-6-18-30-43/h1-30,44-48,50H,31-37H2
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900n/an/an/an/an/an/an/an/a



National Chung-Hsing University

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against Butyrylcholinesterase


Bioorg Med Chem Lett 13: 2887-90 (2003)


Article DOI: 10.1016/s0960-894x(03)00599-7
BindingDB Entry DOI: 10.7270/Q29C6WT0
More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (Human))
BDBM50438753
PNG
(CHEMBL2414881)
Show SMILES OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCNC(=O)C1CCc2ccccc2C1
Show InChI InChI=1/C21H32N2O5/c24-13-17-19(26)20(27)18(25)12-23(17)10-4-3-9-22-21(28)16-8-7-14-5-1-2-6-15(14)11-16/h1-2,5-6,16-20,24-27H,3-4,7-13H2,(H,22,28)/t16?,17-,18+,19-,20-/s2
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1.00E+3n/an/an/an/an/an/an/an/a



Genomics Research Center

Curated by ChEMBL


Assay Description
Competitive inhibition of human beta-glucocerebrosidase by Lineweaver-Burk double reciprocal plot method


Bioorg Med Chem 21: 5021-8 (2013)


Article DOI: 10.1016/j.bmc.2013.06.054
BindingDB Entry DOI: 10.7270/Q2XG9SJX
More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (Human))
BDBM50438748
PNG
(CHEMBL2414879)
Show SMILES COc1ccc2CCC(CC(=O)NCCCCN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)c2c1
Show InChI InChI=1/C22H34N2O6/c1-30-16-7-6-14-4-5-15(17(14)11-16)10-20(27)23-8-2-3-9-24-12-19(26)22(29)21(28)18(24)13-25/h6-7,11,15,18-19,21-22,25-26,28-29H,2-5,8-10,12-13H2,1H3,(H,23,27)/t15?,18-,19+,21-,22-/s2
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1.10E+3n/an/an/an/an/an/an/an/a



Genomics Research Center

Curated by ChEMBL


Assay Description
Non-competitive inhibition of human beta-glucocerebrosidase by Lineweaver-Burk double reciprocal plot method


Bioorg Med Chem 21: 5021-8 (2013)


Article DOI: 10.1016/j.bmc.2013.06.054
BindingDB Entry DOI: 10.7270/Q2XG9SJX
More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (Human))
BDBM18358
PNG
((2R,3R,4R,5S)-2-(hydroxymethyl)-1-nonylpiperidine-...)
Show SMILES CCCCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
Show InChI InChI=1S/C15H31NO4/c1-2-3-4-5-6-7-8-9-16-10-13(18)15(20)14(19)12(16)11-17/h12-15,17-20H,2-11H2,1H3/t12-,13+,14-,15-/m1/s1
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1.30E+3n/an/an/an/an/an/an/an/a



Genomics Research Center

Curated by ChEMBL


Assay Description
Competitive inhibition of human beta-glucocerebrosidase by Lineweaver-Burk double reciprocal plot method


Bioorg Med Chem 21: 5021-8 (2013)


Article DOI: 10.1016/j.bmc.2013.06.054
BindingDB Entry DOI: 10.7270/Q2XG9SJX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glucosylceramidase


(Homo sapiens (Human))
BDBM50438751
PNG
(CHEMBL2414883)
Show SMILES OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCNC(=O)COc1ccc(Cl)c(Cl)c1
Show InChI InChI=1/C18H26Cl2N2O6/c19-12-4-3-11(7-13(12)20)28-10-16(25)21-5-1-2-6-22-8-15(24)18(27)17(26)14(22)9-23/h3-4,7,14-15,17-18,23-24,26-27H,1-2,5-6,8-10H2,(H,21,25)/t14-,15+,17-,18-/s2
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3.20E+3n/an/an/an/an/an/an/an/a



Genomics Research Center

Curated by ChEMBL


Assay Description
Competitive inhibition of human beta-glucocerebrosidase by Lineweaver-Burk double reciprocal plot method


Bioorg Med Chem 21: 5021-8 (2013)


Article DOI: 10.1016/j.bmc.2013.06.054
BindingDB Entry DOI: 10.7270/Q2XG9SJX
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50135655
PNG
(2,4,6,8,10,12-Hexabenzyl-2,4,6,8,10,12-hexaazatetr...)
Show SMILES C(NC1C2N(Cc3ccccc3)C3C(N(Cc4ccccc4)C4(CC4N2Cc2ccccc2)N3Cc2ccccc2)N1Cc1ccccc1)c1ccccc1
Show InChI InChI=1/C49H50N6/c1-7-19-38(20-8-1)32-50-45-46-51(33-39-21-9-2-10-22-39)44-31-49(44)54(36-42-27-15-5-16-28-42)47(52(45)34-40-23-11-3-12-24-40)48(53(46)35-41-25-13-4-14-26-41)55(49)37-43-29-17-6-18-30-43/h1-30,44-48,50H,31-37H2
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4.00E+3n/an/an/an/an/an/an/an/a



National Chung-Hsing University

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against acetylcholinesterase


Bioorg Med Chem Lett 13: 2887-90 (2003)


Article DOI: 10.1016/s0960-894x(03)00599-7
BindingDB Entry DOI: 10.7270/Q29C6WT0
More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (Human))
BDBM50438749
PNG
(CHEMBL2414888)
Show SMILES OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)N1CCCCNC(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1
Show InChI InChI=1/C31H38N2O5/c34-21-26-29(37)30(38)27(22-35)33(26)19-11-10-18-32-28(36)20-31(23-12-4-1-5-13-23,24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-9,12-17,26-27,29-30,34-35,37-38H,10-11,18-22H2,(H,32,36)/t26-,27-,29-,30-/s2
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4.10E+3n/an/an/an/an/an/an/an/a



Genomics Research Center

Curated by ChEMBL


Assay Description
Competitive inhibition of human beta-glucocerebrosidase by Lineweaver-Burk double reciprocal plot method


Bioorg Med Chem 21: 5021-8 (2013)


Article DOI: 10.1016/j.bmc.2013.06.054
BindingDB Entry DOI: 10.7270/Q2XG9SJX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50303070
PNG
((R)-3-(6-(1-(4-fluorophenyl)ethylamino)pyrimidin-4...)
Show SMILES C[C@@H](Nc1cc(ncn1)-c1c(N)nn2cccnc12)c1ccc(F)cc1
Show InChI InChI=1/C18H16FN7/c1-11(12-3-5-13(19)6-4-12)24-15-9-14(22-10-23-15)16-17(20)25-26-8-2-7-21-18(16)26/h2-11H,1H3,(H2,20,25)(H,22,23,24)/t11-/s2
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n/an/a 0.200n/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of JAK2 by radiometric assay


Bioorg Med Chem Lett 19: 6529-33 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.053
BindingDB Entry DOI: 10.7270/Q2SJ1MKQ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM50321894
PNG
((Z)-2,4-Dimethyl-5-[2-oxo-6-(3-phenylureido)-1,2-d...)
Show SMILES Cc1[nH]c(\C=C2/C(=O)Nc3cc(NC(=O)Nc4ccccc4)ccc23)c(C)c1C(O)=O
Show InChI InChI=1S/C23H20N4O4/c1-12-18(24-13(2)20(12)22(29)30)11-17-16-9-8-15(10-19(16)27-21(17)28)26-23(31)25-14-6-4-3-5-7-14/h3-11,24H,1-2H3,(H,27,28)(H,29,30)(H2,25,26,31)/b17-11-
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n/an/a 0.200n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of FLT3


Bioorg Med Chem 18: 4674-86 (2011)


Article DOI: 10.1016/j.bmc.2010.05.021
BindingDB Entry DOI: 10.7270/Q2QF8TVS
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM50321892
PNG
((Z)-5-{6-[3-(4-Methoxyphenyl)-ureido]-2-oxo-1,2-di...)
Show SMILES COc1ccc(NC(=O)Nc2ccc3\C(=C\c4[nH]cc(C(O)=O)c4C)C(=O)Nc3c2)cc1
Show InChI InChI=1S/C23H20N4O5/c1-12-18(22(29)30)11-24-19(12)10-17-16-8-5-14(9-20(16)27-21(17)28)26-23(31)25-13-3-6-15(32-2)7-4-13/h3-11,24H,1-2H3,(H,27,28)(H,29,30)(H2,25,26,31)/b17-10-
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n/an/a 0.5n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of FLT3


Bioorg Med Chem 18: 4674-86 (2011)


Article DOI: 10.1016/j.bmc.2010.05.021
BindingDB Entry DOI: 10.7270/Q2QF8TVS
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50303075
PNG
((R)-3-(6-(1-(4-fluorophenyl)butylamino)pyrimidin-4...)
Show SMILES CCC[C@@H](Nc1cc(ncn1)-c1c(N)nn2cccnc12)c1ccc(F)cc1
Show InChI InChI=1/C20H20FN7/c1-2-4-15(13-5-7-14(21)8-6-13)26-17-11-16(24-12-25-17)18-19(22)27-28-10-3-9-23-20(18)28/h3,5-12,15H,2,4H2,1H3,(H2,22,27)(H,24,25,26)/t15-/s2
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n/an/a 0.5n/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of JAK2 by radiometric assay


Bioorg Med Chem Lett 19: 6529-33 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.053
BindingDB Entry DOI: 10.7270/Q2SJ1MKQ
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50321892
PNG
((Z)-5-{6-[3-(4-Methoxyphenyl)-ureido]-2-oxo-1,2-di...)
Show SMILES COc1ccc(NC(=O)Nc2ccc3\C(=C\c4[nH]cc(C(O)=O)c4C)C(=O)Nc3c2)cc1
Show InChI InChI=1S/C23H20N4O5/c1-12-18(22(29)30)11-24-19(12)10-17-16-8-5-14(9-20(16)27-21(17)28)26-23(31)25-13-3-6-15(32-2)7-4-13/h3-11,24H,1-2H3,(H,27,28)(H,29,30)(H2,25,26,31)/b17-10-
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n/an/a 0.5n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of KDR


Bioorg Med Chem 18: 4674-86 (2011)


Article DOI: 10.1016/j.bmc.2010.05.021
BindingDB Entry DOI: 10.7270/Q2QF8TVS
More data for this
Ligand-Target Pair
EBifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50217458
PNG
(CHEMBL244192 | cis-1-adamantan-1-yl-3-[4-(4-methox...)
Show SMILES COc1ccc(O[C@@H]2CC[C@@H](CC2)NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
Show InChI InChI=1S/C24H34N2O3/c1-28-20-6-8-22(9-7-20)29-21-4-2-19(3-5-21)25-23(27)26-24-13-16-10-17(14-24)12-18(11-16)15-24/h6-9,16-19,21H,2-5,10-15H2,1H3,(H2,25,26,27)/t16?,17?,18?,19-,21+,24?
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n/an/a 0.550n/an/an/an/an/an/a



University of California-Davis

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase


J Med Chem 50: 3825-40 (2007)


Article DOI: 10.1021/jm070270t
BindingDB Entry DOI: 10.7270/Q2TQ62BW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50303074
PNG
((R)-3-(6-(1-(4-fluorophenyl)propylamino)pyrimidin-...)
Show SMILES CC[C@@H](Nc1cc(ncn1)-c1c(N)nn2cccnc12)c1ccc(F)cc1
Show InChI InChI=1/C19H18FN7/c1-2-14(12-4-6-13(20)7-5-12)25-16-10-15(23-11-24-16)17-18(21)26-27-9-3-8-22-19(17)27/h3-11,14H,2H2,1H3,(H2,21,26)(H,23,24,25)/t14-/s2
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n/an/a 0.600n/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of JAK2 by radiometric assay


Bioorg Med Chem Lett 19: 6529-33 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.053
BindingDB Entry DOI: 10.7270/Q2SJ1MKQ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50303076
PNG
((R)-3-(6-(1-(4-fluorophenyl)-2-methylpropylamino)p...)
Show SMILES CC(C)[C@@H](Nc1cc(ncn1)-c1c(N)nn2cccnc12)c1ccc(F)cc1
Show InChI InChI=1/C20H20FN7/c1-12(2)18(13-4-6-14(21)7-5-13)26-16-10-15(24-11-25-16)17-19(22)27-28-9-3-8-23-20(17)28/h3-12,18H,1-2H3,(H2,22,27)(H,24,25,26)/t18-/s2
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n/an/a 0.600n/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of JAK2 by radiometric assay


Bioorg Med Chem Lett 19: 6529-33 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.053
BindingDB Entry DOI: 10.7270/Q2SJ1MKQ
More data for this
Ligand-Target Pair
EBifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50217444
PNG
(CHEMBL244002 | cis-4-{4-[3-(4-trifluoromethoxyphen...)
Show SMILES OC(=O)c1cccc(O[C@@H]2CC[C@@H](CC2)NC(=O)Nc2ccc(OC(F)(F)F)cc2)c1
Show InChI InChI=1S/C21H21F3N2O5/c22-21(23,24)31-17-10-6-15(7-11-17)26-20(29)25-14-4-8-16(9-5-14)30-18-3-1-2-13(12-18)19(27)28/h1-3,6-7,10-12,14,16H,4-5,8-9H2,(H,27,28)(H2,25,26,29)/t14-,16+
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n/an/a 0.600n/an/an/an/an/an/a



University of California-Davis

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase


J Med Chem 50: 3825-40 (2007)


Article DOI: 10.1021/jm070270t
BindingDB Entry DOI: 10.7270/Q2TQ62BW
More data for this
Ligand-Target Pair
EBifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50217457
PNG
(CHEMBL397694 | trans-1-adamantan-1-yl-3-[4-(4-nitr...)
Show SMILES [O-][N+](=O)c1ccc(O[C@H]2CC[C@@H](CC2)NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
Show InChI InChI=1S/C23H31N3O4/c27-22(25-23-12-15-9-16(13-23)11-17(10-15)14-23)24-18-1-5-20(6-2-18)30-21-7-3-19(4-8-21)26(28)29/h3-4,7-8,15-18,20H,1-2,5-6,9-14H2,(H2,24,25,27)/t15?,16?,17?,18-,20-,23?
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n/an/a 0.640n/an/an/an/an/an/a



University of California-Davis

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase


J Med Chem 50: 3825-40 (2007)


Article DOI: 10.1021/jm070270t
BindingDB Entry DOI: 10.7270/Q2TQ62BW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM50321909
PNG
((Z)-1-Biphenyl-4-yl-3-[2-oxo-3-(1H-pyrrol-2-ylmeth...)
Show SMILES O=C(Nc1ccc(cc1)-c1ccccc1)Nc1ccc2\C(=C\c3ccc[nH]3)C(=O)Nc2c1
Show InChI InChI=1S/C26H20N4O2/c31-25-23(15-20-7-4-14-27-20)22-13-12-21(16-24(22)30-25)29-26(32)28-19-10-8-18(9-11-19)17-5-2-1-3-6-17/h1-16,27H,(H,30,31)(H2,28,29,32)/b23-15-
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n/an/a 0.700n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of FLT3


Bioorg Med Chem 18: 4674-86 (2011)


Article DOI: 10.1016/j.bmc.2010.05.021
BindingDB Entry DOI: 10.7270/Q2QF8TVS
More data for this
Ligand-Target Pair
EBifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50196664
PNG
(12-(3-adamantan-1-yl-ureido)-dodecanoic acid sec-b...)
Show SMILES CCC(C)OC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1/C27H48N2O3/c1-3-21(2)32-25(30)13-11-9-7-5-4-6-8-10-12-14-28-26(31)29-27-18-22-15-23(19-27)17-24(16-22)20-27/h21-24H,3-20H2,1-2H3,(H2,28,29,31)
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n/an/a 0.700n/an/an/an/an/an/a



Department of Entomology and University of California Davis Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase by fluorescent based assay


Bioorg Med Chem 15: 312-23 (2006)


Article DOI: 10.1016/j.bmc.2006.09.057
BindingDB Entry DOI: 10.7270/Q26D5SNJ
More data for this
Ligand-Target Pair
EBifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50217469
PNG
(CHEMBL244193 | cis-1-adamantan-1-yl-3-[4-(4-nitrop...)
Show SMILES [O-][N+](=O)c1ccc(O[C@@H]2CC[C@@H](CC2)NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
Show InChI InChI=1S/C23H31N3O4/c27-22(25-23-12-15-9-16(13-23)11-17(10-15)14-23)24-18-1-5-20(6-2-18)30-21-7-3-19(4-8-21)26(28)29/h3-4,7-8,15-18,20H,1-2,5-6,9-14H2,(H2,24,25,27)/t15?,16?,17?,18-,20+,23?
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n/an/a 0.720n/an/an/an/an/an/a



University of California-Davis

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase


J Med Chem 50: 3825-40 (2007)


Article DOI: 10.1021/jm070270t
BindingDB Entry DOI: 10.7270/Q2TQ62BW
More data for this
Ligand-Target Pair
EBifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50217459
PNG
(CHEMBL243335 | trans-1-adamantan-1-yl-3-[4-(4-fluo...)
Show SMILES Fc1ccc(O[C@H]2CC[C@@H](CC2)NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
Show InChI InChI=1S/C23H31FN2O2/c24-18-1-5-20(6-2-18)28-21-7-3-19(4-8-21)25-22(27)26-23-12-15-9-16(13-23)11-17(10-15)14-23/h1-2,5-6,15-17,19,21H,3-4,7-14H2,(H2,25,26,27)/t15?,16?,17?,19-,21-,23?
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n/an/a 0.800n/an/an/an/an/an/a



University of California-Davis

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase


J Med Chem 50: 3825-40 (2007)


Article DOI: 10.1021/jm070270t
BindingDB Entry DOI: 10.7270/Q2TQ62BW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM50321908
PNG
((Z)-1-[2-Oxo-3-(1H-pyrrol-2-ylmethylene)-2,3-dihyd...)
Show SMILES O=C(Nc1ccc(Oc2ccccc2)cc1)Nc1ccc2\C(=C\c3ccc[nH]3)C(=O)Nc2c1
Show InChI InChI=1S/C26H20N4O3/c31-25-23(15-18-5-4-14-27-18)22-13-10-19(16-24(22)30-25)29-26(32)28-17-8-11-21(12-9-17)33-20-6-2-1-3-7-20/h1-16,27H,(H,30,31)(H2,28,29,32)/b23-15-
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n/an/a 0.800n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of FLT3


Bioorg Med Chem 18: 4674-86 (2011)


Article DOI: 10.1016/j.bmc.2010.05.021
BindingDB Entry DOI: 10.7270/Q2QF8TVS
More data for this
Ligand-Target Pair
EBifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50196661
PNG
(12-(3-adamantan-1-yl-ureido)-dodecanoic acid butyl...)
Show SMILES CCCCOC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C27H48N2O3/c1-2-3-15-32-25(30)13-11-9-7-5-4-6-8-10-12-14-28-26(31)29-27-19-22-16-23(20-27)18-24(17-22)21-27/h22-24H,2-21H2,1H3,(H2,28,29,31)
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n/an/a 0.800n/an/an/an/an/an/a



Department of Entomology and University of California Davis Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase by fluorescent based assay


Bioorg Med Chem 15: 312-23 (2006)


Article DOI: 10.1016/j.bmc.2006.09.057
BindingDB Entry DOI: 10.7270/Q26D5SNJ
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 3


(Homo sapiens (Human))
BDBM50321892
PNG
((Z)-5-{6-[3-(4-Methoxyphenyl)-ureido]-2-oxo-1,2-di...)
Show SMILES COc1ccc(NC(=O)Nc2ccc3\C(=C\c4[nH]cc(C(O)=O)c4C)C(=O)Nc3c2)cc1
Show InChI InChI=1S/C23H20N4O5/c1-12-18(22(29)30)11-24-19(12)10-17-16-8-5-14(9-20(16)27-21(17)28)26-23(31)25-13-3-6-15(32-2)7-4-13/h3-11,24H,1-2H3,(H,27,28)(H,29,30)(H2,25,26,31)/b17-10-
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n/an/a 0.800n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of VEGFR3


Bioorg Med Chem 18: 4674-86 (2011)


Article DOI: 10.1016/j.bmc.2010.05.021
BindingDB Entry DOI: 10.7270/Q2QF8TVS
More data for this
Ligand-Target Pair
EBifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50217446
PNG
(CHEMBL396546 | cis-1-adamantan-1-yl-3-[4-(3,5-difl...)
Show SMILES Fc1cc(F)cc(O[C@@H]2CC[C@@H](CC2)NC(=O)NC23CC4CC(CC(C4)C2)C3)c1
Show InChI InChI=1S/C23H30F2N2O2/c24-17-8-18(25)10-21(9-17)29-20-3-1-19(2-4-20)26-22(28)27-23-11-14-5-15(12-23)7-16(6-14)13-23/h8-10,14-16,19-20H,1-7,11-13H2,(H2,26,27,28)/t14?,15?,16?,19-,20+,23?
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n/an/a 0.820n/an/an/an/an/an/a



University of California-Davis

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase


J Med Chem 50: 3825-40 (2007)


Article DOI: 10.1021/jm070270t
BindingDB Entry DOI: 10.7270/Q2TQ62BW
More data for this
Ligand-Target Pair
EBifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50217451
PNG
(CHEMBL427695 | trans-1-adamantan-1-yl-3-[4-(4-meth...)
Show SMILES COc1ccc(O[C@H]2CC[C@@H](CC2)NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
Show InChI InChI=1S/C24H34N2O3/c1-28-20-6-8-22(9-7-20)29-21-4-2-19(3-5-21)25-23(27)26-24-13-16-10-17(14-24)12-18(11-16)15-24/h6-9,16-19,21H,2-5,10-15H2,1H3,(H2,25,26,27)/t16?,17?,18?,19-,21-,24?
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n/an/a 0.870n/an/an/an/an/an/a



University of California-Davis

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase


J Med Chem 50: 3825-40 (2007)


Article DOI: 10.1021/jm070270t
BindingDB Entry DOI: 10.7270/Q2TQ62BW
More data for this
Ligand-Target Pair
EBifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50217439
PNG
(CHEMBL244405 | cis-4-[4-(3-adamantan-1-ylureido)cy...)
Show SMILES OC(=O)c1ccc(O[C@@H]2CC[C@@H](CC2)NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
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 0.890n/an/an/an/an/an/a



University of California-Davis

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase


J Med Chem 50: 3825-40 (2007)


Article DOI: 10.1021/jm070270t
BindingDB Entry DOI: 10.7270/Q2TQ62BW
More data for this
Ligand-Target Pair
EBifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50217461
PNG
(CHEMBL242898 | cis-1-adamantan-1-yl-3-(4-benzyloxy...)
Show SMILES O=C(N[C@H]1CC[C@H](CC1)OCc1ccccc1)NC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C24H34N2O2/c27-23(26-24-13-18-10-19(14-24)12-20(11-18)15-24)25-21-6-8-22(9-7-21)28-16-17-4-2-1-3-5-17/h1-5,18-22H,6-16H2,(H2,25,26,27)/t18?,19?,20?,21-,22+,24?
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n/an/a 0.900n/an/an/an/an/an/a



University of California-Davis

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase


J Med Chem 50: 3825-40 (2007)


Article DOI: 10.1021/jm070270t
BindingDB Entry DOI: 10.7270/Q2TQ62BW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM50321906
PNG
((Z)-1-[2-Oxo-3-(1H-pyrrol-2-ylmethylene)-2,3-dihyd...)
Show SMILES Cc1ccc(NC(=O)Nc2ccc3\C(=C\c4ccc[nH]4)C(=O)Nc3c2)cc1
Show InChI InChI=1S/C21H18N4O2/c1-13-4-6-14(7-5-13)23-21(27)24-16-8-9-17-18(11-15-3-2-10-22-15)20(26)25-19(17)12-16/h2-12,22H,1H3,(H,25,26)(H2,23,24,27)/b18-11-
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n/an/a 0.900n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of FLT3


Bioorg Med Chem 18: 4674-86 (2011)


Article DOI: 10.1016/j.bmc.2010.05.021
BindingDB Entry DOI: 10.7270/Q2QF8TVS
More data for this
Ligand-Target Pair
EBifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50217477
PNG
(CHEMBL243793 | trans-4-{4-[3-(4-trifluoromethoxyph...)
Show SMILES OC(=O)c1cccc(O[C@H]2CC[C@@H](CC2)NC(=O)Nc2ccc(OC(F)(F)F)cc2)c1
Show InChI InChI=1S/C21H21F3N2O5/c22-21(23,24)31-17-10-6-15(7-11-17)26-20(29)25-14-4-8-16(9-5-14)30-18-3-1-2-13(12-18)19(27)28/h1-3,6-7,10-12,14,16H,4-5,8-9H2,(H,27,28)(H2,25,26,29)/t14-,16-
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n/an/a 0.900n/an/an/an/an/an/a



University of California-Davis

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase


J Med Chem 50: 3825-40 (2007)


Article DOI: 10.1021/jm070270t
BindingDB Entry DOI: 10.7270/Q2TQ62BW
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50321898
PNG
((Z)-{2,4-Dimethyl-5-[2-oxo-6-(3-phenylureido)-1,2-...)
Show SMILES Cc1[nH]c(\C=C2/C(=O)Nc3cc(NC(=O)Nc4ccccc4)ccc23)c(C)c1CC(O)=O
Show InChI InChI=1S/C24H22N4O4/c1-13-18(12-22(29)30)14(2)25-20(13)11-19-17-9-8-16(10-21(17)28-23(19)31)27-24(32)26-15-6-4-3-5-7-15/h3-11,25H,12H2,1-2H3,(H,28,31)(H,29,30)(H2,26,27,32)/b19-11-
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n/an/a 0.900n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of KDR


Bioorg Med Chem 18: 4674-86 (2011)


Article DOI: 10.1016/j.bmc.2010.05.021
BindingDB Entry DOI: 10.7270/Q2QF8TVS
More data for this
Ligand-Target Pair
EBifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50194498
PNG
(1-[4-(4-fluoro-phenoxy)-cyclohexyl]-3-(4-trifluoro...)
Show SMILES Fc1ccc(O[C@@H]2CC[C@@H](CC2)NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1
Show InChI InChI=1S/C20H20F4N2O3/c21-13-1-7-16(8-2-13)28-17-9-3-14(4-10-17)25-19(27)26-15-5-11-18(12-6-15)29-20(22,23)24/h1-2,5-8,11-12,14,17H,3-4,9-10H2,(H2,25,26,27)/t14-,17+
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n/an/a 0.900n/an/an/an/an/an/a



University of California-Davis

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase


J Med Chem 50: 3825-40 (2007)


Article DOI: 10.1021/jm070270t
BindingDB Entry DOI: 10.7270/Q2TQ62BW
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor alpha


(Homo sapiens (Human))
BDBM50321892
PNG
((Z)-5-{6-[3-(4-Methoxyphenyl)-ureido]-2-oxo-1,2-di...)
Show SMILES COc1ccc(NC(=O)Nc2ccc3\C(=C\c4[nH]cc(C(O)=O)c4C)C(=O)Nc3c2)cc1
Show InChI InChI=1S/C23H20N4O5/c1-12-18(22(29)30)11-24-19(12)10-17-16-8-5-14(9-20(16)27-21(17)28)26-23(31)25-13-3-6-15(32-2)7-4-13/h3-11,24H,1-2H3,(H,27,28)(H,29,30)(H2,25,26,31)/b17-10-
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n/an/a 0.980n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of PDGFRalpha


Bioorg Med Chem 18: 4674-86 (2011)


Article DOI: 10.1016/j.bmc.2010.05.021
BindingDB Entry DOI: 10.7270/Q2QF8TVS
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50321893
PNG
((Z)-1-[2-Oxo-3-(1H-pyrrol-2-ylmethylene)-2,3-dihyd...)
Show SMILES O=C(Nc1ccccc1)Nc1ccc2\C(=C\c3ccc[nH]3)C(=O)Nc2c1
Show InChI InChI=1S/C20H16N4O2/c25-19-17(11-14-7-4-10-21-14)16-9-8-15(12-18(16)24-19)23-20(26)22-13-5-2-1-3-6-13/h1-12,21H,(H,24,25)(H2,22,23,26)/b17-11-
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n/an/a<1n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of human KDR phosphorylation in HUVEC cells after 24 hrs by Western blotting


Bioorg Med Chem 18: 4674-86 (2011)


Article DOI: 10.1016/j.bmc.2010.05.021
BindingDB Entry DOI: 10.7270/Q2QF8TVS
More data for this
Ligand-Target Pair
EBifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50194500
PNG
(1-adamantan-1-yl-3-[4-(4-fluoro-phenoxy)-cyclohexy...)
Show SMILES Fc1ccc(O[C@@H]2CC[C@@H](CC2)NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
Show InChI InChI=1S/C23H31FN2O2/c24-18-1-5-20(6-2-18)28-21-7-3-19(4-8-21)25-22(27)26-23-12-15-9-16(13-23)11-17(10-15)14-23/h1-2,5-6,15-17,19,21H,3-4,7-14H2,(H2,25,26,27)/t15?,16?,17?,19-,21+,23?
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n/an/a 1n/an/an/an/an/an/a



University of California-Davis

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase


J Med Chem 50: 3825-40 (2007)


Article DOI: 10.1021/jm070270t
BindingDB Entry DOI: 10.7270/Q2TQ62BW
More data for this
Ligand-Target Pair
EBifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50217473
PNG
(CHEMBL243336 | trans-1-adamantan-1-yl-3-[4-(3,5-di...)
Show SMILES Fc1cc(F)cc(O[C@H]2CC[C@@H](CC2)NC(=O)NC23CC4CC(CC(C4)C2)C3)c1
Show InChI InChI=1S/C23H30F2N2O2/c24-17-8-18(25)10-21(9-17)29-20-3-1-19(2-4-20)26-22(28)27-23-11-14-5-15(12-23)7-16(6-14)13-23/h8-10,14-16,19-20H,1-7,11-13H2,(H2,26,27,28)/t14?,15?,16?,19-,20-,23?
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n/an/a 1n/an/an/an/an/an/a



University of California-Davis

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase


J Med Chem 50: 3825-40 (2007)


Article DOI: 10.1021/jm070270t
BindingDB Entry DOI: 10.7270/Q2TQ62BW
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50321893
PNG
((Z)-1-[2-Oxo-3-(1H-pyrrol-2-ylmethylene)-2,3-dihyd...)
Show SMILES O=C(Nc1ccccc1)Nc1ccc2\C(=C\c3ccc[nH]3)C(=O)Nc2c1
Show InChI InChI=1S/C20H16N4O2/c25-19-17(11-14-7-4-10-21-14)16-9-8-15(12-18(16)24-19)23-20(26)22-13-5-2-1-3-6-13/h1-12,21H,(H,24,25)(H2,22,23,26)/b17-11-
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n/an/a<1n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of KDR


Bioorg Med Chem 18: 4674-86 (2011)


Article DOI: 10.1016/j.bmc.2010.05.021
BindingDB Entry DOI: 10.7270/Q2QF8TVS
More data for this
Ligand-Target Pair
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