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Compile Data Set for Download or QSAR

Found 434 hits with Last Name = 'yuan' and Initial = 'w'   
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
Leukotriene A4 hydrolase


(Homo sapiens (Human))
BDBM50046316
PNG
(2-Amino-3-(4-benzyloxy-phenyl)-propane-1-thiol | C...)
Show SMILES N[C@H](CS)Cc1ccc(OCc2ccccc2)cc1
Show InChI InChI=1S/C16H19NOS/c17-15(12-19)10-13-6-8-16(9-7-13)18-11-14-4-2-1-3-5-14/h1-9,15,19H,10-12,17H2/t15-/m0/s1
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18n/an/an/an/an/an/an/an/a



Scripps Research Institute

Curated by ChEMBL


Assay Description
Ability to inhibit amidase activity of LTA4 hydrolase (1.4 ug) purified from human leukocytes


J Med Chem 36: 211-20 (1993)


Article DOI: 10.1021/jm00054a004
BindingDB Entry DOI: 10.7270/Q2T152P3
More data for this
Ligand-Target Pair
Leukotriene A4 hydrolase


(Homo sapiens (Human))
BDBM50046314
PNG
(3-Amino-4-(4-benzyloxy-phenyl)-2-oxo-butyric acid ...)
Show SMILES N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)C(=O)OCc1ccccc1
Show InChI InChI=1S/C24H23NO4/c25-22(23(26)24(27)29-17-20-9-5-2-6-10-20)15-18-11-13-21(14-12-18)28-16-19-7-3-1-4-8-19/h1-14,22H,15-17,25H2/t22-/m0/s1
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46n/an/an/an/an/an/an/an/a



Scripps Research Institute

Curated by ChEMBL


Assay Description
Ability to inhibit amidase activity of LTA4 hydrolase (1.4 ug) purified from human leukocytes


J Med Chem 36: 211-20 (1993)


Article DOI: 10.1021/jm00054a004
BindingDB Entry DOI: 10.7270/Q2T152P3
More data for this
Ligand-Target Pair
Soluble epoxide hydrolase (sEH)


(Mus musculus (Mouse))
BDBM50046316
PNG
(2-Amino-3-(4-benzyloxy-phenyl)-propane-1-thiol | C...)
Show SMILES N[C@H](CS)Cc1ccc(OCc2ccccc2)cc1
Show InChI InChI=1S/C16H19NOS/c17-15(12-19)10-13-6-8-16(9-7-13)18-11-14-4-2-1-3-5-14/h1-9,15,19H,10-12,17H2/t15-/m0/s1
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100n/an/an/an/an/an/an/an/a



Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition constant was determined against epoxide hydrolase


J Med Chem 36: 211-20 (1993)


Article DOI: 10.1021/jm00054a004
BindingDB Entry DOI: 10.7270/Q2T152P3
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50449388
PNG
(CHEMBL3127003)
Show SMILES CCN(CCCCOc1ccc(cc1)-c1coc2cc(OCCCCN(CC)Cc3ccccc3OC)cc(O)c2c1=O)Cc1ccccc1OC
Show InChI InChI=1S/C43H52N2O7/c1-5-44(29-33-15-7-9-17-39(33)48-3)23-11-13-25-50-35-21-19-32(20-22-35)37-31-52-41-28-36(27-38(46)42(41)43(37)47)51-26-14-12-24-45(6-2)30-34-16-8-10-18-40(34)49-4/h7-10,15-22,27-28,31,46H,5-6,11-14,23-26,29-30H2,1-4H3
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140n/an/an/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Mixed-type inhibition of electric eel AchE using acetylthiocholine as substrate after 15 mins by Lineweaver-Burk plot analysis


Eur J Med Chem 76: 314-31 (2014)


Article DOI: 10.1016/j.ejmech.2014.02.045
BindingDB Entry DOI: 10.7270/Q20R9QXD
More data for this
Ligand-Target Pair
Xanthine dehydrogenase


(Bos taurus (Bovine))
BDBM50234442
PNG
(CHEMBL4069614)
Show SMILES O=Cc1ccccc1OCc1cn(Cc2ccc3C(=O)c4ccccc4C(=O)c3c2)nn1
Show InChI InChI=1S/C25H17N3O4/c29-14-17-5-1-4-8-23(17)32-15-18-13-28(27-26-18)12-16-9-10-21-22(11-16)25(31)20-7-3-2-6-19(20)24(21)30/h1-11,13-14H,12,15H2
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570n/an/an/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Mixed-type inhibition of bovine xanthine oxidase assessed as enzyme-inhibitor complex using xanthine as substrate after 60 secs by Lineweaver-Burk pl...


Bioorg Med Chem Lett 27: 729-732 (2017)


Article DOI: 10.1016/j.bmcl.2017.01.049
BindingDB Entry DOI: 10.7270/Q2GX4DS2
More data for this
Ligand-Target Pair
Xanthine dehydrogenase


(Bos taurus (Bovine))
BDBM50234442
PNG
(CHEMBL4069614)
Show SMILES O=Cc1ccccc1OCc1cn(Cc2ccc3C(=O)c4ccccc4C(=O)c3c2)nn1
Show InChI InChI=1S/C25H17N3O4/c29-14-17-5-1-4-8-23(17)32-15-18-13-28(27-26-18)12-16-9-10-21-22(11-16)25(31)20-7-3-2-6-19(20)24(21)30/h1-11,13-14H,12,15H2
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940n/an/an/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Mixed-type inhibition of bovine xanthine oxidase assessed as enzyme-inhibitor-substrate complex using xanthine as substrate after 60 secs by Lineweav...


Bioorg Med Chem Lett 27: 729-732 (2017)


Article DOI: 10.1016/j.bmcl.2017.01.049
BindingDB Entry DOI: 10.7270/Q2GX4DS2
More data for this
Ligand-Target Pair
Soluble epoxide hydrolase (sEH)


(Mus musculus (Mouse))
BDBM50046314
PNG
(3-Amino-4-(4-benzyloxy-phenyl)-2-oxo-butyric acid ...)
Show SMILES N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)C(=O)OCc1ccccc1
Show InChI InChI=1S/C24H23NO4/c25-22(23(26)24(27)29-17-20-9-5-2-6-10-20)15-18-11-13-21(14-12-18)28-16-19-7-3-1-4-8-19/h1-14,22H,15-17,25H2/t22-/m0/s1
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1.00E+3n/an/an/an/an/an/an/an/a



Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition constant was determined against epoxide hydrolase


J Med Chem 36: 211-20 (1993)


Article DOI: 10.1021/jm00054a004
BindingDB Entry DOI: 10.7270/Q2T152P3
More data for this
Ligand-Target Pair
Leukotriene A4 hydrolase


(Homo sapiens (Human))
BDBM50046327
PNG
(3-Amino-1,4-diphenyl-butan-2-one | CHEMBL70658)
Show SMILES N[C@@H](Cc1ccccc1)C(=O)Cc1ccccc1
Show InChI InChI=1S/C16H17NO/c17-15(11-13-7-3-1-4-8-13)16(18)12-14-9-5-2-6-10-14/h1-10,15H,11-12,17H2/t15-/m0/s1
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1.40E+4n/an/an/an/an/an/an/an/a



Scripps Research Institute

Curated by ChEMBL


Assay Description
Ability to inhibit amidase activity of LTA4 hydrolase (1.4 ug) purified from human leukocytes


J Med Chem 36: 211-20 (1993)


Article DOI: 10.1021/jm00054a004
BindingDB Entry DOI: 10.7270/Q2T152P3
More data for this
Ligand-Target Pair
Leukotriene A4 hydrolase


(Homo sapiens (Human))
BDBM50046331
PNG
(((2S,3S)-3-Amino-2-hydroxy-4-phenyl-butyrylamino)-...)
Show SMILES N[C@@H](Cc1ccccc1)[C@H](O)C(=O)NCC(O)=O
Show InChI InChI=1S/C12H16N2O4/c13-9(6-8-4-2-1-3-5-8)11(17)12(18)14-7-10(15)16/h1-5,9,11,17H,6-7,13H2,(H,14,18)(H,15,16)/t9-,11-/m0/s1
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1.50E+4n/an/an/an/an/an/an/an/a



Scripps Research Institute

Curated by ChEMBL


Assay Description
Ability to inhibit amidase activity of LTA4 hydrolase (1.4 ug) purified from human leukocytes


J Med Chem 36: 211-20 (1993)


Article DOI: 10.1021/jm00054a004
BindingDB Entry DOI: 10.7270/Q2T152P3
More data for this
Ligand-Target Pair
Leukotriene A4 hydrolase


(Homo sapiens (Human))
BDBM50046331
PNG
(((2S,3S)-3-Amino-2-hydroxy-4-phenyl-butyrylamino)-...)
Show SMILES N[C@@H](Cc1ccccc1)[C@H](O)C(=O)NCC(O)=O
Show InChI InChI=1S/C12H16N2O4/c13-9(6-8-4-2-1-3-5-8)11(17)12(18)14-7-10(15)16/h1-5,9,11,17H,6-7,13H2,(H,14,18)(H,15,16)/t9-,11-/m0/s1
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1.50E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory activity against Leukotriene A4 hydrolase from human leukocytes


Bioorg Med Chem Lett 1: 551-556 (1991)


Article DOI: 10.1016/S0960-894X(01)80464-9
BindingDB Entry DOI: 10.7270/Q2M32W8B
More data for this
Ligand-Target Pair
Leukotriene A4 hydrolase


(Homo sapiens (Human))
BDBM50279808
PNG
((2S,3S)-3-Amino-2-hydroxy-4-phenyl-butyric acid me...)
Show SMILES COC(=O)[C@@H](O)[C@@H](N)Cc1ccccc1
Show InChI InChI=1S/C11H15NO3/c1-15-11(14)10(13)9(12)7-8-5-3-2-4-6-8/h2-6,9-10,13H,7,12H2,1H3/t9-,10-/m0/s1
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5.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory activity against Leukotriene A4 hydrolase from human leukocytes


Bioorg Med Chem Lett 1: 551-556 (1991)


Article DOI: 10.1016/S0960-894X(01)80464-9
BindingDB Entry DOI: 10.7270/Q2M32W8B
More data for this
Ligand-Target Pair
Leukotriene A4 hydrolase


(Homo sapiens (Human))
BDBM50279808
PNG
((2S,3S)-3-Amino-2-hydroxy-4-phenyl-butyric acid me...)
Show SMILES COC(=O)[C@@H](O)[C@@H](N)Cc1ccccc1
Show InChI InChI=1S/C11H15NO3/c1-15-11(14)10(13)9(12)7-8-5-3-2-4-6-8/h2-6,9-10,13H,7,12H2,1H3/t9-,10-/m0/s1
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5.00E+4n/an/an/an/an/an/an/an/a



Scripps Research Institute

Curated by ChEMBL


Assay Description
Ability to inhibit amidase activity of LTA4 hydrolase (1.4 ug) purified from human leukocytes


J Med Chem 36: 211-20 (1993)


Article DOI: 10.1021/jm00054a004
BindingDB Entry DOI: 10.7270/Q2T152P3
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM8960
PNG
((+/-)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimet...)
Show SMILES COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC
Show InChI InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3
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n/an/a 12n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as substrate after 15 mins by Ellman's method


Eur J Med Chem 94: 348-66 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.063
BindingDB Entry DOI: 10.7270/Q2GQ70HK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))
BDBM50109368
PNG
(CHEMBL3601212)
Show SMILES CC(=O)Nc1ccc(cc1)S(=O)(=O)N(CC(O)=O)c1ccc(N(CC(O)=O)S(=O)(=O)c2ccc(NC(C)=O)cc2)c2ccccc12
Show InChI InChI=1S/C30H28N4O10S2/c1-19(35)31-21-7-11-23(12-8-21)45(41,42)33(17-29(37)38)27-15-16-28(26-6-4-3-5-25(26)27)34(18-30(39)40)46(43,44)24-13-9-22(10-14-24)32-20(2)36/h3-16H,17-18H2,1-2H3,(H,31,35)(H,32,36)(H,37,38)(H,39,40)
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n/an/a 14n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of Keap1 Kelch domain-Nrf2 ETGE (unknown origin) protein-protein interaction incubated for 30 mins by fluorescence polarization competitio...


J Med Chem 58: 6410-21 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00185
BindingDB Entry DOI: 10.7270/Q2CR5W5H
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM8960
PNG
((+/-)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimet...)
Show SMILES COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC
Show InChI InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3
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n/an/a 15n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of AChE in rat cortex using acetylthiocholine iodide as substrate after 15 mins by Ellman's method


Eur J Med Chem 94: 348-66 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.063
BindingDB Entry DOI: 10.7270/Q2GQ70HK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))
BDBM50109404
PNG
(CHEMBL3601208)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N(CC(O)=O)c1ccc(N(CC(O)=O)S(=O)(=O)c2ccc(C)cc2)c2ccccc12
Show InChI InChI=1S/C28H26N2O8S2/c1-19-7-11-21(12-8-19)39(35,36)29(17-27(31)32)25-15-16-26(24-6-4-3-5-23(24)25)30(18-28(33)34)40(37,38)22-13-9-20(2)10-14-22/h3-16H,17-18H2,1-2H3,(H,31,32)(H,33,34)
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n/an/a 18n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of Keap1 Kelch domain-Nrf2 ETGE (unknown origin) protein-protein interaction incubated for 30 mins by fluorescence polarization competitio...


J Med Chem 58: 6410-21 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00185
BindingDB Entry DOI: 10.7270/Q2CR5W5H
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM5447
PNG
(CHEMBL939 | GEFITINIB | Iressa | N-(3-Chloro-4-flu...)
Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)
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n/an/a 20n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of autophosphorylation of recombinant his-tagged EGFR (amino acid 645-1186) (unknown origin) expressed in Sf-9 cells after 10 mins by time...


Bioorg Med Chem Lett 24: 2324-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.072
BindingDB Entry DOI: 10.7270/Q2X63PGR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Lecithin-cholesterol acyltransferase (LCAT)


(Homo sapiens (Human))
BDBM92615
PNG
(Difluoroketone phospholipid analogue, 3)
Show SMILES CCCCCCCCCCCCCCCCC(=O)C(F)(F)C(COCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C
Show InChI InChI=1S/C34H68F2NO6P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-24-26-33(38)34(35,36)32(30-41-28-25-23-13-11-9-7-2)31-43-44(39,40)42-29-27-37(3,4)5/h32H,6-31H2,1-5H3
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n/an/a 28n/an/an/an/a7.54



Dalhousie University



Assay Description
The phospholipase A2 activity of LCAT was assayed using lecithin and apoA-I containing [9,10-3H] dipalmitoylphosphatidylcholine (DPPC) and measuremen...


J Biol Chem 264: 1963-1967 (1989)


BindingDB Entry DOI: 10.7270/Q2M0441T
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))
BDBM50006932
PNG
(CHEMBL3237245)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(O)=O)c1ccc(N(CC(O)=O)S(=O)(=O)c2ccc(OC)cc2)c2ccccc12
Show InChI InChI=1S/C28H26N2O10S2/c1-39-19-7-11-21(12-8-19)41(35,36)29(17-27(31)32)25-15-16-26(24-6-4-3-5-23(24)25)30(18-28(33)34)42(37,38)22-13-9-20(40-2)10-14-22/h3-16H,17-18H2,1-2H3,(H,31,32)(H,33,34)
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n/an/a 31n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of Keap1 Kelch domain-Nrf2 ETGE (unknown origin) protein-protein interaction incubated for 30 mins by fluorescence polarization competitio...


J Med Chem 58: 6410-21 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00185
BindingDB Entry DOI: 10.7270/Q2CR5W5H
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))
BDBM50109371
PNG
(CHEMBL3601215)
Show SMILES OC(=O)CN(c1ccc(N(CC(O)=O)S(=O)(=O)c2ccccc2)c2ccccc12)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C26H22N2O8S2/c29-25(30)17-27(37(33,34)19-9-3-1-4-10-19)23-15-16-24(22-14-8-7-13-21(22)23)28(18-26(31)32)38(35,36)20-11-5-2-6-12-20/h1-16H,17-18H2,(H,29,30)(H,31,32)
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n/an/a 34n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of Keap1 Kelch domain-Nrf2 ETGE (unknown origin) protein-protein interaction incubated for 30 mins by fluorescence polarization competitio...


J Med Chem 58: 6410-21 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00185
BindingDB Entry DOI: 10.7270/Q2CR5W5H
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))
BDBM50109367
PNG
(CHEMBL3601211)
Show SMILES OC(=O)CN(c1ccc(N(CC(O)=O)S(=O)(=O)c2ccc(Br)cc2)c2ccccc12)S(=O)(=O)c1ccc(Br)cc1
Show InChI InChI=1S/C26H20Br2N2O8S2/c27-17-5-9-19(10-6-17)39(35,36)29(15-25(31)32)23-13-14-24(22-4-2-1-3-21(22)23)30(16-26(33)34)40(37,38)20-11-7-18(28)8-12-20/h1-14H,15-16H2,(H,31,32)(H,33,34)
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n/an/a 37n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of Keap1 Kelch domain-Nrf2 ETGE (unknown origin) protein-protein interaction incubated for 30 mins by fluorescence polarization competitio...


J Med Chem 58: 6410-21 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00185
BindingDB Entry DOI: 10.7270/Q2CR5W5H
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))
BDBM50109366
PNG
(CHEMBL3601210)
Show SMILES OC(=O)CN(c1ccc(N(CC(O)=O)S(=O)(=O)c2ccc(Cl)cc2)c2ccccc12)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C26H20Cl2N2O8S2/c27-17-5-9-19(10-6-17)39(35,36)29(15-25(31)32)23-13-14-24(22-4-2-1-3-21(22)23)30(16-26(33)34)40(37,38)20-11-7-18(28)8-12-20/h1-14H,15-16H2,(H,31,32)(H,33,34)
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n/an/a 42n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of Keap1 Kelch domain-Nrf2 ETGE (unknown origin) protein-protein interaction incubated for 30 mins by fluorescence polarization competitio...


J Med Chem 58: 6410-21 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00185
BindingDB Entry DOI: 10.7270/Q2CR5W5H
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))
BDBM50109396
PNG
(CHEMBL3601221)
Show SMILES CCCCc1ccc(cc1)S(=O)(=O)N(CC(O)=O)c1ccc(N(CC(O)=O)S(=O)(=O)c2ccc(CCCC)cc2)c2ccccc12
Show InChI InChI=1S/C34H38N2O8S2/c1-3-5-9-25-13-17-27(18-14-25)45(41,42)35(23-33(37)38)31-21-22-32(30-12-8-7-11-29(30)31)36(24-34(39)40)46(43,44)28-19-15-26(16-20-28)10-6-4-2/h7-8,11-22H,3-6,9-10,23-24H2,1-2H3,(H,37,38)(H,39,40)
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n/an/a 42n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of Keap1 Kelch domain-Nrf2 ETGE (unknown origin) protein-protein interaction incubated for 30 mins by fluorescence polarization competitio...


J Med Chem 58: 6410-21 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00185
BindingDB Entry DOI: 10.7270/Q2CR5W5H
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))
BDBM50109392
PNG
(CHEMBL3601217)
Show SMILES OC(=O)CN(c1ccc(N(CC(O)=O)S(=O)(=O)c2cccc3ccccc23)c2ccccc12)S(=O)(=O)c1cccc2ccccc12
Show InChI InChI=1S/C34H26N2O8S2/c37-33(38)21-35(45(41,42)31-17-7-11-23-9-1-3-13-25(23)31)29-19-20-30(28-16-6-5-15-27(28)29)36(22-34(39)40)46(43,44)32-18-8-12-24-10-2-4-14-26(24)32/h1-20H,21-22H2,(H,37,38)(H,39,40)
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n/an/a 47n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of Keap1 Kelch domain-Nrf2 ETGE (unknown origin) protein-protein interaction incubated for 30 mins by fluorescence polarization competitio...


J Med Chem 58: 6410-21 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00185
BindingDB Entry DOI: 10.7270/Q2CR5W5H
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))
BDBM50109369
PNG
(CHEMBL3601213)
Show SMILES CC(C)(C)c1ccc(cc1)S(=O)(=O)N(CC(O)=O)c1ccc(N(CC(O)=O)S(=O)(=O)c2ccc(cc2)C(C)(C)C)c2ccccc12
Show InChI InChI=1S/C34H38N2O8S2/c1-33(2,3)23-11-15-25(16-12-23)45(41,42)35(21-31(37)38)29-19-20-30(28-10-8-7-9-27(28)29)36(22-32(39)40)46(43,44)26-17-13-24(14-18-26)34(4,5)6/h7-20H,21-22H2,1-6H3,(H,37,38)(H,39,40)
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n/an/a 50n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of Keap1 Kelch domain-Nrf2 ETGE (unknown origin) protein-protein interaction incubated for 30 mins by fluorescence polarization competitio...


J Med Chem 58: 6410-21 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00185
BindingDB Entry DOI: 10.7270/Q2CR5W5H
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))
BDBM50109365
PNG
(CHEMBL3601209)
Show SMILES OC(=O)CN(c1ccc(N(CC(O)=O)S(=O)(=O)c2ccc(F)cc2)c2ccccc12)S(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C26H20F2N2O8S2/c27-17-5-9-19(10-6-17)39(35,36)29(15-25(31)32)23-13-14-24(22-4-2-1-3-21(22)23)30(16-26(33)34)40(37,38)20-11-7-18(28)8-12-20/h1-14H,15-16H2,(H,31,32)(H,33,34)
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n/an/a 54n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of Keap1 Kelch domain-Nrf2 ETGE (unknown origin) protein-protein interaction incubated for 30 mins by fluorescence polarization competitio...


J Med Chem 58: 6410-21 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00185
BindingDB Entry DOI: 10.7270/Q2CR5W5H
More data for this
Ligand-Target Pair
Lecithin-cholesterol acyltransferase (LCAT)


(Homo sapiens (Human))
BDBM92616
PNG
(Difluoroketone phospholipid analogue, 4)
Show SMILES CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)CC(=O)C(F)(F)CCCCCC
Show InChI InChI=1S/C25H48F2NO7P/c1-6-8-10-12-13-15-24(30)33-20-22(19-23(29)25(26,27)16-14-11-9-7-2)21-35-36(31,32)34-18-17-28(3,4)5/h22H,6-21H2,1-5H3
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n/an/a 60n/an/an/an/a7.54



Dalhousie University



Assay Description
The phospholipase A2 activity of LCAT was assayed using lecithin and apoA-I containing [9,10-3H] dipalmitoylphosphatidylcholine (DPPC) and measuremen...


J Biol Chem 264: 1963-1967 (1989)


BindingDB Entry DOI: 10.7270/Q2M0441T
More data for this
Ligand-Target Pair
Lecithin-cholesterol acyltransferase (LCAT)


(Homo sapiens (Human))
BDBM92614
PNG
(Difluoroketone phospholipid analogue, 2)
Show SMILES CCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)C(F)(F)C(=O)CCCCCCC
Show InChI InChI=1S/C25H50F2NO6P/c1-6-8-10-12-14-16-19-32-21-23(22-34-35(30,31)33-20-18-28(3,4)5)25(26,27)24(29)17-15-13-11-9-7-2/h23H,6-22H2,1-5H3
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n/an/a 60n/an/an/an/a7.54



Dalhousie University



Assay Description
The phospholipase A2 activity of LCAT was assayed using lecithin and apoA-I containing [9,10-3H] dipalmitoylphosphatidylcholine (DPPC) and measuremen...


J Biol Chem 264: 1963-1967 (1989)


BindingDB Entry DOI: 10.7270/Q2M0441T
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))
BDBM50109394
PNG
(CHEMBL3601219)
Show SMILES COc1cccc(c1)S(=O)(=O)N(CC(O)=O)c1ccc(N(CC(O)=O)S(=O)(=O)c2cccc(OC)c2)c2ccccc12
Show InChI InChI=1S/C28H26N2O10S2/c1-39-19-7-5-9-21(15-19)41(35,36)29(17-27(31)32)25-13-14-26(24-12-4-3-11-23(24)25)30(18-28(33)34)42(37,38)22-10-6-8-20(16-22)40-2/h3-16H,17-18H2,1-2H3,(H,31,32)(H,33,34)
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n/an/a 66n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of Keap1 Kelch domain-Nrf2 ETGE (unknown origin) protein-protein interaction incubated for 30 mins by fluorescence polarization competitio...


J Med Chem 58: 6410-21 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00185
BindingDB Entry DOI: 10.7270/Q2CR5W5H
More data for this
Ligand-Target Pair
Leukotriene A4 hydrolase


(Homo sapiens (Human))
BDBM21642
PNG
((2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolid...)
Show SMILES C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
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n/an/a 70n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against Leukotriene A4 hydrolase from human leukocytes


Bioorg Med Chem Lett 1: 551-556 (1991)


Article DOI: 10.1016/S0960-894X(01)80464-9
BindingDB Entry DOI: 10.7270/Q2M32W8B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterases


(Homo sapiens (Human))
BDBM50088591
PNG
(CHEMBL3577511)
Show SMILES CCN(CCCCOc1ccc(cc1)-c1cc(=O)c2c(OC)c(OC)c(OC)cc2o1)Cc1ccccc1OC
Show InChI InChI=1S/C32H37NO7/c1-6-33(21-23-11-7-8-12-26(23)35-2)17-9-10-18-39-24-15-13-22(14-16-24)27-19-25(34)30-28(40-27)20-29(36-3)31(37-4)32(30)38-5/h7-8,11-16,19-20H,6,9-10,17-18,21H2,1-5H3
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n/an/a 80n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as substrate after 15 mins by Ellman's method


Eur J Med Chem 94: 348-66 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.063
BindingDB Entry DOI: 10.7270/Q2GQ70HK
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM8960
PNG
((+/-)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimet...)
Show SMILES COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC
Show InChI InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3
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n/an/a 110n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method


Eur J Med Chem 94: 348-66 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.063
BindingDB Entry DOI: 10.7270/Q2GQ70HK
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))
BDBM50109395
PNG
(CHEMBL3601220)
Show SMILES OC(=O)CN(c1ccc(N(CC(O)=O)S(=O)(=O)c2ccc(cc2)C#N)c2ccccc12)S(=O)(=O)c1ccc(cc1)C#N
Show InChI InChI=1S/C28H20N4O8S2/c29-15-19-5-9-21(10-6-19)41(37,38)31(17-27(33)34)25-13-14-26(24-4-2-1-3-23(24)25)32(18-28(35)36)42(39,40)22-11-7-20(16-30)8-12-22/h1-14H,17-18H2,(H,33,34)(H,35,36)
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n/an/a 118n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of Keap1 Kelch domain-Nrf2 ETGE (unknown origin) protein-protein interaction incubated for 30 mins by fluorescence polarization competitio...


J Med Chem 58: 6410-21 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00185
BindingDB Entry DOI: 10.7270/Q2CR5W5H
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50013397
PNG
(CHEMBL3263380)
Show SMILES Cc1ccc(cc1C)C1=NN(C(C1)c1ccc2ccccc2c1)C1=NC(=O)CS1
Show InChI InChI=1S/C24H21N3OS/c1-15-7-8-19(11-16(15)2)21-13-22(27(26-21)24-25-23(28)14-29-24)20-10-9-17-5-3-4-6-18(17)12-20/h3-12,22H,13-14H2,1-2H3
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n/an/a 120n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of autophosphorylation of recombinant his-tagged EGFR (amino acid 645-1186) (unknown origin) expressed in Sf-9 cells after 10 mins by time...


Bioorg Med Chem Lett 24: 2324-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.072
BindingDB Entry DOI: 10.7270/Q2X63PGR
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50088591
PNG
(CHEMBL3577511)
Show SMILES CCN(CCCCOc1ccc(cc1)-c1cc(=O)c2c(OC)c(OC)c(OC)cc2o1)Cc1ccccc1OC
Show InChI InChI=1S/C32H37NO7/c1-6-33(21-23-11-7-8-12-26(23)35-2)17-9-10-18-39-24-15-13-22(14-16-24)27-19-25(34)30-28(40-27)20-29(36-3)31(37-4)32(30)38-5/h7-8,11-16,19-20H,6,9-10,17-18,21H2,1-5H3
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n/an/a 120n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of AChE in rat cortex using acetylthiocholine iodide as substrate after 15 mins by Ellman's method


Eur J Med Chem 94: 348-66 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.063
BindingDB Entry DOI: 10.7270/Q2GQ70HK
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM8960
PNG
((+/-)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimet...)
Show SMILES COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC
Show InChI InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3
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n/an/a 120n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of electric eel AchE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method


Eur J Med Chem 76: 314-31 (2014)


Article DOI: 10.1016/j.ejmech.2014.02.045
BindingDB Entry DOI: 10.7270/Q20R9QXD
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))
BDBM50109393
PNG
(CHEMBL3601218)
Show SMILES OC(=O)CN(c1ccc(N(CC(O)=O)S(=O)(=O)c2ccc(cc2)C(F)(F)F)c2ccccc12)S(=O)(=O)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C28H20F6N2O8S2/c29-27(30,31)17-5-9-19(10-6-17)45(41,42)35(15-25(37)38)23-13-14-24(22-4-2-1-3-21(22)23)36(16-26(39)40)46(43,44)20-11-7-18(8-12-20)28(32,33)34/h1-14H,15-16H2,(H,37,38)(H,39,40)
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n/an/a 122n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of Keap1 Kelch domain-Nrf2 ETGE (unknown origin) protein-protein interaction incubated for 30 mins by fluorescence polarization competitio...


J Med Chem 58: 6410-21 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00185
BindingDB Entry DOI: 10.7270/Q2CR5W5H
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50064853
PNG
(CHEMBL436961 | Y-c[D-Pen-(3-I)Tyr-GSFC]KR-NH2)
Show SMILES CC1(C)SSC[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2ccc(O)c(I)c2)NC(=O)[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O
Show InChI InChI=1S/C52H73IN14O12S2/c1-52(2)42(67-44(73)33(55)22-29-13-16-31(69)17-14-29)50(79)65-36(24-30-15-18-40(70)32(53)21-30)45(74)60-25-41(71)61-38(26-68)48(77)64-37(23-28-9-4-3-5-10-28)47(76)66-39(27-80-81-52)49(78)63-35(11-6-7-19-54)46(75)62-34(43(56)72)12-8-20-59-51(57)58/h3-5,9-10,13-18,21,33-39,42,68-70H,6-8,11-12,19-20,22-27,54-55H2,1-2H3,(H2,56,72)(H,60,74)(H,61,71)(H,62,75)(H,63,78)(H,64,77)(H,65,79)(H,66,76)(H,67,73)(H4,57,58,59)/t33-,34-,35-,36-,37+,38-,39+,42-/m0/s1
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n/an/a 130n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Inhibition of c-Src tyrosine kinase against 100 uM cdc2 substrate


J Med Chem 41: 2252-60 (1998)


Article DOI: 10.1021/jm9707885
BindingDB Entry DOI: 10.7270/Q24X56W6
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50449388
PNG
(CHEMBL3127003)
Show SMILES CCN(CCCCOc1ccc(cc1)-c1coc2cc(OCCCCN(CC)Cc3ccccc3OC)cc(O)c2c1=O)Cc1ccccc1OC
Show InChI InChI=1S/C43H52N2O7/c1-5-44(29-33-15-7-9-17-39(33)48-3)23-11-13-25-50-35-21-19-32(20-22-35)37-31-52-41-28-36(27-38(46)42(41)43(37)47)51-26-14-12-24-45(6-2)30-34-16-8-10-18-40(34)49-4/h7-10,15-22,27-28,31,46H,5-6,11-14,23-26,29-30H2,1-4H3
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n/an/a 140n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of electric eel AchE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method


Eur J Med Chem 76: 314-31 (2014)


Article DOI: 10.1016/j.ejmech.2014.02.045
BindingDB Entry DOI: 10.7270/Q20R9QXD
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50449389
PNG
(CHEMBL3127001)
Show SMILES CCN(CCCOc1ccc(cc1)-c1coc2cc(OCCCN(CC)Cc3ccccc3OC)cc(O)c2c1=O)Cc1ccccc1OC
Show InChI InChI=1S/C41H48N2O7/c1-5-42(27-31-13-7-9-15-37(31)46-3)21-11-23-48-33-19-17-30(18-20-33)35-29-50-39-26-34(25-36(44)40(39)41(35)45)49-24-12-22-43(6-2)28-32-14-8-10-16-38(32)47-4/h7-10,13-20,25-26,29,44H,5-6,11-12,21-24,27-28H2,1-4H3
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n/an/a 160n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of electric eel AchE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method


Eur J Med Chem 76: 314-31 (2014)


Article DOI: 10.1016/j.ejmech.2014.02.045
BindingDB Entry DOI: 10.7270/Q20R9QXD
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50088585
PNG
(CHEMBL3577505)
Show SMILES CCN(CCCOc1ccc(cc1)-c1cc(=O)c2c(OC)c(OC)c(OC)cc2o1)Cc1ccccc1OC
Show InChI InChI=1S/C31H35NO7/c1-6-32(20-22-10-7-8-11-25(22)34-2)16-9-17-38-23-14-12-21(13-15-23)26-18-24(33)29-27(39-26)19-28(35-3)30(36-4)31(29)37-5/h7-8,10-15,18-19H,6,9,16-17,20H2,1-5H3
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n/an/a 170n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of AChE in rat cortex using acetylthiocholine iodide as substrate after 15 mins by Ellman's method


Eur J Med Chem 94: 348-66 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.063
BindingDB Entry DOI: 10.7270/Q2GQ70HK
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))
BDBM50109372
PNG
(CHEMBL3601216)
Show SMILES OC(=O)CN(c1ccc(N(CC(O)=O)S(=O)(=O)c2ccc(OC(F)(F)F)cc2)c2ccccc12)S(=O)(=O)c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C28H20F6N2O10S2/c29-27(30,31)45-17-5-9-19(10-6-17)47(41,42)35(15-25(37)38)23-13-14-24(22-4-2-1-3-21(22)23)36(16-26(39)40)48(43,44)20-11-7-18(8-12-20)46-28(32,33)34/h1-14H,15-16H2,(H,37,38)(H,39,40)
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n/an/a 179n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of Keap1 Kelch domain-Nrf2 ETGE (unknown origin) protein-protein interaction incubated for 30 mins by fluorescence polarization competitio...


J Med Chem 58: 6410-21 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00185
BindingDB Entry DOI: 10.7270/Q2CR5W5H
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50088585
PNG
(CHEMBL3577505)
Show SMILES CCN(CCCOc1ccc(cc1)-c1cc(=O)c2c(OC)c(OC)c(OC)cc2o1)Cc1ccccc1OC
Show InChI InChI=1S/C31H35NO7/c1-6-32(20-22-10-7-8-11-25(22)34-2)16-9-17-38-23-14-12-21(13-15-23)26-18-24(33)29-27(39-26)19-28(35-3)30(36-4)31(29)37-5/h7-8,10-15,18-19H,6,9,16-17,20H2,1-5H3
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n/an/a 200n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as substrate after 15 mins by Ellman's method


Eur J Med Chem 94: 348-66 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.063
BindingDB Entry DOI: 10.7270/Q2GQ70HK
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50088685
PNG
(CHEMBL3577517)
Show SMILES CCN(CCCCCCOc1ccc(cc1)-c1cc(=O)c2c(OC)c(OC)c(OC)cc2o1)Cc1ccccc1OC
Show InChI InChI=1S/C34H41NO7/c1-6-35(23-25-13-9-10-14-28(25)37-2)19-11-7-8-12-20-41-26-17-15-24(16-18-26)29-21-27(36)32-30(42-29)22-31(38-3)33(39-4)34(32)40-5/h9-10,13-18,21-22H,6-8,11-12,19-20,23H2,1-5H3
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n/an/a 210n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of AChE in rat cortex using acetylthiocholine iodide as substrate after 15 mins by Ellman's method


Eur J Med Chem 94: 348-66 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.063
BindingDB Entry DOI: 10.7270/Q2GQ70HK
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50088620
PNG
(CHEMBL3577545)
Show SMILES CCN(CCCCCCOc1cccc(c1)-c1cc(=O)c2c(OC)c(OC)c(OC)cc2o1)Cc1ccccc1OC
Show InChI InChI=1S/C34H41NO7/c1-6-35(23-25-14-9-10-17-28(25)37-2)18-11-7-8-12-19-41-26-16-13-15-24(20-26)29-21-27(36)32-30(42-29)22-31(38-3)33(39-4)34(32)40-5/h9-10,13-17,20-22H,6-8,11-12,18-19,23H2,1-5H3
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n/an/a 220n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of AChE in rat cortex using acetylthiocholine iodide as substrate after 15 mins by Ellman's method


Eur J Med Chem 94: 348-66 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.063
BindingDB Entry DOI: 10.7270/Q2GQ70HK
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50088784
PNG
(CHEMBL3577522)
Show SMILES CCN(CCCCOc1ccc(cc1)-c1cc(=O)c2c(O)c(OC)c(OC)cc2o1)Cc1ccccc1OC
Show InChI InChI=1S/C31H35NO7/c1-5-32(20-22-10-6-7-11-25(22)35-2)16-8-9-17-38-23-14-12-21(13-15-23)26-18-24(33)29-27(39-26)19-28(36-3)31(37-4)30(29)34/h6-7,10-15,18-19,34H,5,8-9,16-17,20H2,1-4H3
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n/an/a 250n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as substrate after 15 mins by Ellman's method


Eur J Med Chem 94: 348-66 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.063
BindingDB Entry DOI: 10.7270/Q2GQ70HK
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50088613
PNG
(CHEMBL3577541)
Show SMILES COc1cc2oc(cc(=O)c2c(OC)c1OC)-c1cccc(OCCCCN2CCN(C)CC2)c1
Show InChI InChI=1S/C27H34N2O6/c1-28-11-13-29(14-12-28)10-5-6-15-34-20-9-7-8-19(16-20)22-17-21(30)25-23(35-22)18-24(31-2)26(32-3)27(25)33-4/h7-9,16-18H,5-6,10-15H2,1-4H3
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n/an/a 250n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of AChE in rat cortex using acetylthiocholine iodide as substrate after 15 mins by Ellman's method


Eur J Med Chem 94: 348-66 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.063
BindingDB Entry DOI: 10.7270/Q2GQ70HK
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50088599
PNG
(CHEMBL3577533)
Show SMILES CCN(CCCOc1cccc(c1)-c1cc(=O)c2c(OC)c(OC)c(OC)cc2o1)Cc1ccccc1OC
Show InChI InChI=1S/C31H35NO7/c1-6-32(20-22-11-7-8-14-25(22)34-2)15-10-16-38-23-13-9-12-21(17-23)26-18-24(33)29-27(39-26)19-28(35-3)30(36-4)31(29)37-5/h7-9,11-14,17-19H,6,10,15-16,20H2,1-5H3
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n/an/a 330n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of AChE in rat cortex using acetylthiocholine iodide as substrate after 15 mins by Ellman's method


Eur J Med Chem 94: 348-66 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.063
BindingDB Entry DOI: 10.7270/Q2GQ70HK
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50088668
PNG
(CHEMBL3577515)
Show SMILES CCN(CCCCCCOc1ccc(cc1)-c1cc(=O)c2c(OC)c(OC)c(OC)cc2o1)Cc1ccccc1
Show InChI InChI=1S/C33H39NO6/c1-5-34(23-24-13-9-8-10-14-24)19-11-6-7-12-20-39-26-17-15-25(16-18-26)28-21-27(35)31-29(40-28)22-30(36-2)32(37-3)33(31)38-4/h8-10,13-18,21-22H,5-7,11-12,19-20,23H2,1-4H3
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n/an/a 340n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of AChE in rat cortex using acetylthiocholine iodide as substrate after 15 mins by Ellman's method


Eur J Med Chem 94: 348-66 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.063
BindingDB Entry DOI: 10.7270/Q2GQ70HK
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50088598
PNG
(CHEMBL3577532)
Show SMILES COc1ccccc1CN(C)CCCOc1cccc(c1)-c1cc(=O)c2c(OC)c(OC)c(OC)cc2o1
Show InChI InChI=1S/C30H33NO7/c1-31(19-21-10-6-7-13-24(21)33-2)14-9-15-37-22-12-8-11-20(16-22)25-17-23(32)28-26(38-25)18-27(34-3)29(35-4)30(28)36-5/h6-8,10-13,16-18H,9,14-15,19H2,1-5H3
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n/an/a 380n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of AChE in rat cortex using acetylthiocholine iodide as substrate after 15 mins by Ellman's method


Eur J Med Chem 94: 348-66 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.063
BindingDB Entry DOI: 10.7270/Q2GQ70HK
More data for this
Ligand-Target Pair
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