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Compile Data Set for Download or QSAR

Found 48 hits with Last Name = 'akhtar' and Initial = 'n'   
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
Estrogen receptor


(Homo sapiens (Human))
BDBM50125052
PNG
(CHEMBL3623004 | US10130617, Example 1)
Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F
Show InChI InChI=1S/C25H25F3N2O2/c1-14-10-17-16-6-4-5-7-20(16)29-23(17)24(30(14)13-25(2,3)28)22-18(26)11-15(12-19(22)27)8-9-21(31)32/h4-9,11-12,14,24,29H,10,13H2,1-3H3,(H,31,32)/b9-8+/t14-,24-/m1/s1
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n/an/a 140n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
The ability of compounds to down-regulate Estrogen Receptor (ER) numbers was assessed in a cell based immuno-fluorescence assay using the MCF-7 human...


US Patent US10130617 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM292004
PNG
((E)-3-(3,5-difluoro-4-(2-((S)-3-fluoro-2-methylpro...)
Show SMILES C[C@H](CF)CN1C(c2[nH]c3ccccc3c2CC1(C)C)c1c(F)cc(\C=C\C(O)=O)cc1F
Show InChI InChI=1S/C26H27F3N2O2/c1-15(13-27)14-31-25(23-19(28)10-16(11-20(23)29)8-9-22(32)33)24-18(12-26(31,2)3)17-6-4-5-7-21(17)30-24/h4-11,15,25,30H,12-14H2,1-3H3,(H,32,33)/b9-8+/t15-,25?/m1/s1
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n/an/a 200n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
The ability of compounds to bind to isolated Estrogen Receptor Alpha Ligand binding domain (ER alpha LBD (GST)) was assessed in competition assays us...


US Patent US10130617 (2018)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)
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n/an/a 250n/an/an/an/an/an/a



University Putra Malaysia

Curated by ChEMBL


Assay Description
Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate after 10 mins by Ellman's spectrophotometric method


Bioorg Med Chem Lett 21: 4097-103 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.065
BindingDB Entry DOI: 10.7270/Q21Z44RM
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM289785
PNG
((E)-3-(3,5-Difluoro-4-((1R,3R)-2-((S)-3-fluoro-2-m...)
Show SMILES C[C@H](CF)CN1[C@H](C)Cc2c([nH]c3ccccc23)[C@H]1c1c(F)cc(\C=C\C(O)=O)cc1F
Show InChI InChI=1S/C25H25F3N2O2/c1-14(12-26)13-30-15(2)9-18-17-5-3-4-6-21(17)29-24(18)25(30)23-19(27)10-16(11-20(23)28)7-8-22(31)32/h3-8,10-11,14-15,25,29H,9,12-13H2,1-2H3,(H,31,32)/b8-7+/t14-,15-,25-/m1/s1
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n/an/a 400n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
The ability of compounds to down-regulate Estrogen Receptor (ER) numbers was assessed in a cell based immuno-fluorescence assay using the MCF-7 human...


US Patent US10130617 (2018)

More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM292005
PNG
((E)-3-(3,5-difluoro-4-(2-(2-fluoro-2-methylpropyl)...)
Show SMILES CC(C)(F)CN1C(c2[nH]c3ccccc3c2CC1(C)C)c1c(F)cc(\C=C\C(O)=O)cc1F
Show InChI InChI=1S/C26H27F3N2O2/c1-25(2,29)14-31-24(22-18(27)11-15(12-19(22)28)9-10-21(32)33)23-17(13-26(31,3)4)16-7-5-6-8-20(16)30-23/h5-12,24,30H,13-14H2,1-4H3,(H,32,33)/b10-9+
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n/an/a 440n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
The ability of compounds to down-regulate Estrogen Receptor (ER) numbers was assessed in a cell based immuno-fluorescence assay using the MCF-7 human...


US Patent US10130617 (2018)

More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM292004
PNG
((E)-3-(3,5-difluoro-4-(2-((S)-3-fluoro-2-methylpro...)
Show SMILES C[C@H](CF)CN1C(c2[nH]c3ccccc3c2CC1(C)C)c1c(F)cc(\C=C\C(O)=O)cc1F
Show InChI InChI=1S/C26H27F3N2O2/c1-15(13-27)14-31-25(23-19(28)10-16(11-20(23)29)8-9-22(32)33)24-18(12-26(31,2)3)17-6-4-5-7-21(17)30-24/h4-11,15,25,30H,12-14H2,1-3H3,(H,32,33)/b9-8+/t15-,25?/m1/s1
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n/an/a 570n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
The ability of compounds to down-regulate Estrogen Receptor (ER) numbers was assessed in a cell based immuno-fluorescence assay using the MCF-7 human...


US Patent US10130617 (2018)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50259930
PNG
(6-(10'Z-heptadecenyl)-salicylicacid | 6-[10'(Z)-he...)
Show SMILES CCCCCC\C=C/CCCCCCCCCc1cccc(O)c1C(O)=O
Show InChI InChI=1S/C24H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(25)23(21)24(26)27/h7-8,17,19-20,25H,2-6,9-16,18H2,1H3,(H,26,27)/b8-7-
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n/an/a 573n/an/an/an/an/an/a



University Putra Malaysia

Curated by ChEMBL


Assay Description
Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate after 10 mins by Ellman's spectrophotometric method


Bioorg Med Chem Lett 21: 4097-103 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.065
BindingDB Entry DOI: 10.7270/Q21Z44RM
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50125052
PNG
(CHEMBL3623004 | US10130617, Example 1)
Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F
Show InChI InChI=1S/C25H25F3N2O2/c1-14-10-17-16-6-4-5-7-20(16)29-23(17)24(30(14)13-25(2,3)28)22-18(26)11-15(12-19(22)27)8-9-21(31)32/h4-9,11-12,14,24,29H,10,13H2,1-3H3,(H,31,32)/b9-8+/t14-,24-/m1/s1
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n/an/a<640n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
The ability of compounds to bind to isolated Estrogen Receptor Alpha Ligand binding domain (ER alpha LBD (GST)) was assessed in competition assays us...


US Patent US10130617 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50125054
PNG
(CHEMBL3623003 | US10130617, Example 2)
Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(C)(C)F)c1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C25H27FN2O2/c1-16-14-20-19-6-4-5-7-21(19)27-23(20)24(28(16)15-25(2,3)26)18-11-8-17(9-12-18)10-13-22(29)30/h4-13,16,24,27H,14-15H2,1-3H3,(H,29,30)/b13-10+/t16-,24-/m1/s1
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n/an/a 850n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
The ability of compounds to down-regulate Estrogen Receptor (ER) numbers was assessed in a cell based immuno-fluorescence assay using the MCF-7 human...


US Patent US10130617 (2018)

More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM292003
PNG
((E)-3-(4-((1R,3R)-2-((S)-3-fluoro-2-methylpropyl)-...)
Show SMILES C[C@H](CF)CN1[C@H](C)Cc2c([nH]c3ccccc23)[C@H]1c1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C25H27FN2O2/c1-16(14-26)15-28-17(2)13-21-20-5-3-4-6-22(20)27-24(21)25(28)19-10-7-18(8-11-19)9-12-23(29)30/h3-12,16-17,25,27H,13-15H2,1-2H3,(H,29,30)/b12-9+/t16-,17-,25-/m1/s1
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n/an/a 990n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
The ability of compounds to down-regulate Estrogen Receptor (ER) numbers was assessed in a cell based immuno-fluorescence assay using the MCF-7 human...


US Patent US10130617 (2018)

More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM289785
PNG
((E)-3-(3,5-Difluoro-4-((1R,3R)-2-((S)-3-fluoro-2-m...)
Show SMILES C[C@H](CF)CN1[C@H](C)Cc2c([nH]c3ccccc23)[C@H]1c1c(F)cc(\C=C\C(O)=O)cc1F
Show InChI InChI=1S/C25H25F3N2O2/c1-14(12-26)13-30-15(2)9-18-17-5-3-4-6-21(17)29-24(18)25(30)23-19(27)10-16(11-20(23)28)7-8-22(31)32/h3-8,10-11,14-15,25,29H,9,12-13H2,1-2H3,(H,31,32)/b8-7+/t14-,15-,25-/m1/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
The ability of compounds to bind to isolated Estrogen Receptor Alpha Ligand binding domain (ER alpha LBD (GST)) was assessed in competition assays us...


US Patent US10130617 (2018)

More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50125054
PNG
(CHEMBL3623003 | US10130617, Example 2)
Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(C)(C)F)c1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C25H27FN2O2/c1-16-14-20-19-6-4-5-7-21(19)27-23(20)24(28(16)15-25(2,3)26)18-11-8-17(9-12-18)10-13-22(29)30/h4-13,16,24,27H,14-15H2,1-3H3,(H,29,30)/b13-10+/t16-,24-/m1/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
The ability of compounds to bind to isolated Estrogen Receptor Alpha Ligand binding domain (ER alpha LBD (GST)) was assessed in competition assays us...


US Patent US10130617 (2018)

More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM299742
PNG
((E)-3-(3-fluoro-4-(2-((S)-3-fluoro-2-methylpropyl)...)
Show SMILES C[C@H](CF)CN1C(c2[nH]c3ccccc3c2CC1(C)C)c1ccc(\C=C\C(O)=O)cc1F
Show InChI InChI=1S/C26H28F2N2O2/c1-16(14-27)15-30-25(19-10-8-17(12-21(19)28)9-11-23(31)32)24-20(13-26(30,2)3)18-6-4-5-7-22(18)29-24/h4-12,16,25,29H,13-15H2,1-3H3,(H,31,32)/b11-9+/t16-,25?/m1/s1
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n/an/a<1.20E+3n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
The ability of compounds to bind to isolated Estrogen Receptor Alpha Ligand binding domain (ER alpha LBD (GST)) was assessed in competition assays us...


US Patent US10130617 (2018)

More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM292005
PNG
((E)-3-(3,5-difluoro-4-(2-(2-fluoro-2-methylpropyl)...)
Show SMILES CC(C)(F)CN1C(c2[nH]c3ccccc3c2CC1(C)C)c1c(F)cc(\C=C\C(O)=O)cc1F
Show InChI InChI=1S/C26H27F3N2O2/c1-25(2,29)14-31-24(22-18(27)11-15(12-19(22)28)9-10-21(32)33)23-17(13-26(31,3)4)16-7-5-6-8-20(16)30-23/h5-12,24,30H,13-14H2,1-4H3,(H,32,33)/b10-9+
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n/an/a<1.30E+3n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
The ability of compounds to bind to isolated Estrogen Receptor Alpha Ligand binding domain (ER alpha LBD (GST)) was assessed in competition assays us...


US Patent US10130617 (2018)

More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM299742
PNG
((E)-3-(3-fluoro-4-(2-((S)-3-fluoro-2-methylpropyl)...)
Show SMILES C[C@H](CF)CN1C(c2[nH]c3ccccc3c2CC1(C)C)c1ccc(\C=C\C(O)=O)cc1F
Show InChI InChI=1S/C26H28F2N2O2/c1-16(14-27)15-30-25(19-10-8-17(12-21(19)28)9-11-23(31)32)24-20(13-26(30,2)3)18-6-4-5-7-22(18)29-24/h4-12,16,25,29H,13-15H2,1-3H3,(H,31,32)/b11-9+/t16-,25?/m1/s1
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n/an/a 1.50E+3n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
The ability of compounds to down-regulate Estrogen Receptor (ER) numbers was assessed in a cell based immuno-fluorescence assay using the MCF-7 human...


US Patent US10130617 (2018)

More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM292003
PNG
((E)-3-(4-((1R,3R)-2-((S)-3-fluoro-2-methylpropyl)-...)
Show SMILES C[C@H](CF)CN1[C@H](C)Cc2c([nH]c3ccccc23)[C@H]1c1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C25H27FN2O2/c1-16(14-26)15-28-17(2)13-21-20-5-3-4-6-22(20)27-24(21)25(28)19-10-7-18(8-11-19)9-12-23(29)30/h3-12,16-17,25,27H,13-15H2,1-2H3,(H,29,30)/b12-9+/t16-,17-,25-/m1/s1
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n/an/a 1.60E+3n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
The ability of compounds to bind to isolated Estrogen Receptor Alpha Ligand binding domain (ER alpha LBD (GST)) was assessed in competition assays us...


US Patent US10130617 (2018)

More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM298313
PNG
((E)-3-(4-(2-((S)-3-fluoro-2-methylpropyl)-3,3-dime...)
Show SMILES C[C@H](CF)CN1C(c2[nH]c3ccccc3c2CC1(C)C)c1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C26H29FN2O2/c1-17(15-27)16-29-25(19-11-8-18(9-12-19)10-13-23(30)31)24-21(14-26(29,2)3)20-6-4-5-7-22(20)28-24/h4-13,17,25,28H,14-16H2,1-3H3,(H,30,31)/b13-10+/t17-,25?/m1/s1
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n/an/a 1.70E+3n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
The ability of compounds to down-regulate Estrogen Receptor (ER) numbers was assessed in a cell based immuno-fluorescence assay using the MCF-7 human...


US Patent US10130617 (2018)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50292424
PNG
(Anacardic acid 10'Z-monoene | CHEMBL470264)
Show SMILES CCCC\C=C/CCCCCCCCCc1cccc(O)c1C(O)=O
Show InChI InChI=1S/C22H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h5-6,15,17-18,23H,2-4,7-14,16H2,1H3,(H,24,25)/b6-5-
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n/an/a 2.17E+3n/an/an/an/an/an/a



University Putra Malaysia

Curated by ChEMBL


Assay Description
Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate after 10 mins by Ellman's spectrophotometric method


Bioorg Med Chem Lett 21: 4097-103 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.065
BindingDB Entry DOI: 10.7270/Q21Z44RM
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM298314
PNG
((E)-3-(4-(2-(2-fluoro-2-methylpropyl)-3,3-dimethyl...)
Show SMILES CC(C)(F)CN1C(c2[nH]c3ccccc3c2CC1(C)C)c1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C26H29FN2O2/c1-25(2,27)16-29-24(18-12-9-17(10-13-18)11-14-22(30)31)23-20(15-26(29,3)4)19-7-5-6-8-21(19)28-23/h5-14,24,28H,15-16H2,1-4H3,(H,30,31)/b14-11+
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n/an/a 2.20E+3n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
The ability of compounds to bind to isolated Estrogen Receptor Alpha Ligand binding domain (ER alpha LBD (GST)) was assessed in competition assays us...


US Patent US10130617 (2018)

More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM298314
PNG
((E)-3-(4-(2-(2-fluoro-2-methylpropyl)-3,3-dimethyl...)
Show SMILES CC(C)(F)CN1C(c2[nH]c3ccccc3c2CC1(C)C)c1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C26H29FN2O2/c1-25(2,27)16-29-24(18-12-9-17(10-13-18)11-14-22(30)31)23-20(15-26(29,3)4)19-7-5-6-8-21(19)28-23/h5-14,24,28H,15-16H2,1-4H3,(H,30,31)/b14-11+
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n/an/a 3.00E+3n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
The ability of compounds to down-regulate Estrogen Receptor (ER) numbers was assessed in a cell based immuno-fluorescence assay using the MCF-7 human...


US Patent US10130617 (2018)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50347127
PNG
(CHEMBL1797234)
Show SMILES CCCCC[C@H](O)\C=C\CCCCCCCc1cccc(O)c1C(O)=O
Show InChI InChI=1S/C22H34O4/c1-2-3-9-15-19(23)16-11-8-6-4-5-7-10-13-18-14-12-17-20(24)21(18)22(25)26/h11-12,14,16-17,19,23-24H,2-10,13,15H2,1H3,(H,25,26)/b16-11+/t19-/m0/s1
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n/an/a 3.18E+3n/an/an/an/an/an/a



University Putra Malaysia

Curated by ChEMBL


Assay Description
Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate after 10 mins by Ellman's spectrophotometric method


Bioorg Med Chem Lett 21: 4097-103 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.065
BindingDB Entry DOI: 10.7270/Q21Z44RM
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM298313
PNG
((E)-3-(4-(2-((S)-3-fluoro-2-methylpropyl)-3,3-dime...)
Show SMILES C[C@H](CF)CN1C(c2[nH]c3ccccc3c2CC1(C)C)c1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C26H29FN2O2/c1-17(15-27)16-29-25(19-11-8-18(9-12-19)10-13-23(30)31)24-21(14-26(29,2)3)20-6-4-5-7-22(20)28-24/h4-13,17,25,28H,14-16H2,1-3H3,(H,30,31)/b13-10+/t17-,25?/m1/s1
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US Patent
n/an/a 5.00E+3n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
The ability of compounds to bind to isolated Estrogen Receptor Alpha Ligand binding domain (ER alpha LBD (GST)) was assessed in competition assays us...


US Patent US10130617 (2018)

More data for this
Ligand-Target Pair
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM50106912
PNG
(CHEMBL3601761)
Show SMILES OC(=O)c1ccc(cc1NC=C1C(=O)NC(=S)NC1=O)[N+]([O-])=O
Show InChI InChI=1S/C12H8N4O6S/c17-9-7(10(18)15-12(23)14-9)4-13-8-3-5(16(21)22)1-2-6(8)11(19)20/h1-4,13H,(H,19,20)(H2,14,15,17,18,23)
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n/an/a 8.53E+3n/an/an/an/an/an/a



The Islamia University of Bahawalpur

Curated by ChEMBL


Assay Description
Inhibition of jack bean Urease assessed as ammonia production after 15 mins by indophenol method


Bioorg Med Chem 23: 6049-58 (2015)


Article DOI: 10.1016/j.bmc.2015.05.038
BindingDB Entry DOI: 10.7270/Q2V40WZ2
More data for this
Ligand-Target Pair
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM50106914
PNG
(CHEMBL3601759)
Show SMILES OC(=O)c1ccc(NC=C2C(=O)NC(=S)NC2=O)cc1
Show InChI InChI=1S/C12H9N3O4S/c16-9-8(10(17)15-12(20)14-9)5-13-7-3-1-6(2-4-7)11(18)19/h1-5,13H,(H,18,19)(H2,14,15,16,17,20)
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n/an/a 8.93E+3n/an/an/an/an/an/a



The Islamia University of Bahawalpur

Curated by ChEMBL


Assay Description
Inhibition of jack bean Urease assessed as ammonia production after 15 mins by indophenol method


Bioorg Med Chem 23: 6049-58 (2015)


Article DOI: 10.1016/j.bmc.2015.05.038
BindingDB Entry DOI: 10.7270/Q2V40WZ2
More data for this
Ligand-Target Pair
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM50106916
PNG
(CHEMBL3601757)
Show SMILES OC(=O)c1ccccc1NC=C1C(=O)NC(=S)NC1=O
Show InChI InChI=1S/C12H9N3O4S/c16-9-7(10(17)15-12(20)14-9)5-13-8-4-2-1-3-6(8)11(18)19/h1-5,13H,(H,18,19)(H2,14,15,16,17,20)
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n/an/a 1.30E+4n/an/an/an/an/an/a



The Islamia University of Bahawalpur

Curated by ChEMBL


Assay Description
Inhibition of jack bean Urease assessed as ammonia production after 15 mins by indophenol method


Bioorg Med Chem 23: 6049-58 (2015)


Article DOI: 10.1016/j.bmc.2015.05.038
BindingDB Entry DOI: 10.7270/Q2V40WZ2
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50259927
PNG
(3-[10'(Z)-heptadecenyl]phenol | CHEMBL470127)
Show SMILES CCCCCC\C=C/CCCCCCCCCc1cccc(O)c1
Show InChI InChI=1S/C23H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-22-19-17-20-23(24)21-22/h7-8,17,19-21,24H,2-6,9-16,18H2,1H3/b8-7-
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n/an/a 1.31E+4n/an/an/an/an/an/a



University Putra Malaysia

Curated by ChEMBL


Assay Description
Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate after 10 mins by Ellman's spectrophotometric method


Bioorg Med Chem Lett 21: 4097-103 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.065
BindingDB Entry DOI: 10.7270/Q21Z44RM
More data for this
Ligand-Target Pair
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM50106878
PNG
(CHEMBL3601773)
Show SMILES Sc1ccccc1NC=C1C(=O)NC(=S)NC1=O
Show InChI InChI=1S/C11H9N3O2S2/c15-9-6(10(16)14-11(18)13-9)5-12-7-3-1-2-4-8(7)17/h1-5,12,17H,(H2,13,14,15,16,18)
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n/an/a 1.50E+4n/an/an/an/an/an/a



The Islamia University of Bahawalpur

Curated by ChEMBL


Assay Description
Inhibition of jack bean Urease assessed as ammonia production after 15 mins by indophenol method


Bioorg Med Chem 23: 6049-58 (2015)


Article DOI: 10.1016/j.bmc.2015.05.038
BindingDB Entry DOI: 10.7270/Q2V40WZ2
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50347129
PNG
(CHEMBL1797236)
Show SMILES CCCC\C=C/CCCCCCCCCc1cccc(O)c1
Show InChI InChI=1S/C21H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20/h5-6,15,17-19,22H,2-4,7-14,16H2,1H3/b6-5-
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n/an/a 1.72E+4n/an/an/an/an/an/a



University Putra Malaysia

Curated by ChEMBL


Assay Description
Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate after 10 mins by Ellman's spectrophotometric method


Bioorg Med Chem Lett 21: 4097-103 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.065
BindingDB Entry DOI: 10.7270/Q21Z44RM
More data for this
Ligand-Target Pair
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM50106911
PNG
(CHEMBL3601762)
Show SMILES OC(=O)c1ccc(O)c(NC=C2C(=O)NC(=S)NC2=O)c1
Show InChI InChI=1S/C12H9N3O5S/c16-8-2-1-5(11(19)20)3-7(8)13-4-6-9(17)14-12(21)15-10(6)18/h1-4,13,16H,(H,19,20)(H2,14,15,17,18,21)
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n/an/a 1.89E+4n/an/an/an/an/an/a



The Islamia University of Bahawalpur

Curated by ChEMBL


Assay Description
Inhibition of jack bean Urease assessed as ammonia production after 15 mins by indophenol method


Bioorg Med Chem 23: 6049-58 (2015)


Article DOI: 10.1016/j.bmc.2015.05.038
BindingDB Entry DOI: 10.7270/Q2V40WZ2
More data for this
Ligand-Target Pair
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM50106879
PNG
(CHEMBL3601772)
Show SMILES Oc1ccccc1NC=C1C(=O)NC(=S)NC1=O
Show InChI InChI=1S/C11H9N3O3S/c15-8-4-2-1-3-7(8)12-5-6-9(16)13-11(18)14-10(6)17/h1-5,12,15H,(H2,13,14,16,17,18)
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n/an/a 1.97E+4n/an/an/an/an/an/a



The Islamia University of Bahawalpur

Curated by ChEMBL


Assay Description
Inhibition of jack bean Urease assessed as ammonia production after 15 mins by indophenol method


Bioorg Med Chem 23: 6049-58 (2015)


Article DOI: 10.1016/j.bmc.2015.05.038
BindingDB Entry DOI: 10.7270/Q2V40WZ2
More data for this
Ligand-Target Pair
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM50229993
PNG
(2-thiourea | CHEMBL260876 | Thiocarbamid | Thiohar...)
Show SMILES NC(N)=S
Show InChI InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4)
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n/an/a 2.10E+4n/an/an/an/an/an/a



The Islamia University of Bahawalpur

Curated by ChEMBL


Assay Description
Inhibition of jack bean Urease assessed as ammonia production after 15 mins by indophenol method


Bioorg Med Chem 23: 6049-58 (2015)


Article DOI: 10.1016/j.bmc.2015.05.038
BindingDB Entry DOI: 10.7270/Q2V40WZ2
More data for this
Ligand-Target Pair
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM50106915
PNG
(CHEMBL3601758)
Show SMILES OC(=O)c1cccc(NC=C2C(=O)NC(=S)NC2=O)c1
Show InChI InChI=1S/C12H9N3O4S/c16-9-8(10(17)15-12(20)14-9)5-13-7-3-1-2-6(4-7)11(18)19/h1-5,13H,(H,18,19)(H2,14,15,16,17,20)
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n/an/a 2.18E+4n/an/an/an/an/an/a



The Islamia University of Bahawalpur

Curated by ChEMBL


Assay Description
Inhibition of jack bean Urease assessed as ammonia production after 15 mins by indophenol method


Bioorg Med Chem 23: 6049-58 (2015)


Article DOI: 10.1016/j.bmc.2015.05.038
BindingDB Entry DOI: 10.7270/Q2V40WZ2
More data for this
Ligand-Target Pair
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM50106906
PNG
(CHEMBL3601767)
Show SMILES FC(F)(F)c1cccc(NC=C2C(=O)NC(=S)NC2=O)c1
Show InChI InChI=1S/C12H8F3N3O2S/c13-12(14,15)6-2-1-3-7(4-6)16-5-8-9(19)17-11(21)18-10(8)20/h1-5,16H,(H2,17,18,19,20,21)
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n/an/a 2.46E+4n/an/an/an/an/an/a



The Islamia University of Bahawalpur

Curated by ChEMBL


Assay Description
Inhibition of jack bean Urease assessed as ammonia production after 15 mins by indophenol method


Bioorg Med Chem 23: 6049-58 (2015)


Article DOI: 10.1016/j.bmc.2015.05.038
BindingDB Entry DOI: 10.7270/Q2V40WZ2
More data for this
Ligand-Target Pair
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM50106917
PNG
(CHEMBL3601756)
Show SMILES OC(=O)c1cc(NC=C2C(=O)NC(=O)NC2=O)ccc1[N+]([O-])=O
Show InChI InChI=1S/C12H8N4O7/c17-9-7(10(18)15-12(21)14-9)4-13-5-1-2-8(16(22)23)6(3-5)11(19)20/h1-4,13H,(H,19,20)(H2,14,15,17,18,21)
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n/an/a 2.58E+4n/an/an/an/an/an/a



The Islamia University of Bahawalpur

Curated by ChEMBL


Assay Description
Inhibition of jack bean Urease assessed as ammonia production after 15 mins by indophenol method


Bioorg Med Chem 23: 6049-58 (2015)


Article DOI: 10.1016/j.bmc.2015.05.038
BindingDB Entry DOI: 10.7270/Q2V40WZ2
More data for this
Ligand-Target Pair
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM50106909
PNG
(CHEMBL3601764)
Show SMILES OC(=O)c1ccc(Cl)c(NC=C2C(=O)NC(=S)NC2=O)c1
Show InChI InChI=1S/C12H8ClN3O4S/c13-7-2-1-5(11(19)20)3-8(7)14-4-6-9(17)15-12(21)16-10(6)18/h1-4,14H,(H,19,20)(H2,15,16,17,18,21)
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n/an/a 2.67E+4n/an/an/an/an/an/a



The Islamia University of Bahawalpur

Curated by ChEMBL


Assay Description
Inhibition of jack bean Urease assessed as ammonia production after 15 mins by indophenol method


Bioorg Med Chem 23: 6049-58 (2015)


Article DOI: 10.1016/j.bmc.2015.05.038
BindingDB Entry DOI: 10.7270/Q2V40WZ2
More data for this
Ligand-Target Pair
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM50106904
PNG
(CHEMBL3601769)
Show SMILES [O-][N+](=O)c1ccc(c(NC=C2C(=O)NC(=S)NC2=O)c1)C(F)(F)F
Show InChI InChI=1S/C12H7F3N4O4S/c13-12(14,15)7-2-1-5(19(22)23)3-8(7)16-4-6-9(20)17-11(24)18-10(6)21/h1-4,16H,(H2,17,18,20,21,24)
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n/an/a 2.87E+4n/an/an/an/an/an/a



The Islamia University of Bahawalpur

Curated by ChEMBL


Assay Description
Inhibition of jack bean Urease assessed as ammonia production after 15 mins by indophenol method


Bioorg Med Chem 23: 6049-58 (2015)


Article DOI: 10.1016/j.bmc.2015.05.038
BindingDB Entry DOI: 10.7270/Q2V40WZ2
More data for this
Ligand-Target Pair
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM50106913
PNG
(CHEMBL3601760)
Show SMILES OC(=O)c1ccc(NC=C2C(=O)NC(=S)NC2=O)cc1O
Show InChI InChI=1S/C12H9N3O5S/c16-8-3-5(1-2-6(8)11(19)20)13-4-7-9(17)14-12(21)15-10(7)18/h1-4,13,16H,(H,19,20)(H2,14,15,17,18,21)
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n/an/a 3.23E+4n/an/an/an/an/an/a



The Islamia University of Bahawalpur

Curated by ChEMBL


Assay Description
Inhibition of jack bean Urease assessed as ammonia production after 15 mins by indophenol method


Bioorg Med Chem 23: 6049-58 (2015)


Article DOI: 10.1016/j.bmc.2015.05.038
BindingDB Entry DOI: 10.7270/Q2V40WZ2
More data for this
Ligand-Target Pair
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM50106910
PNG
(CHEMBL3601763)
Show SMILES OC(=O)c1cc(NC=C2C(=O)NC(=S)NC2=O)ccc1[N+]([O-])=O
Show InChI InChI=1S/C12H8N4O6S/c17-9-7(10(18)15-12(23)14-9)4-13-5-1-2-8(16(21)22)6(3-5)11(19)20/h1-4,13H,(H,19,20)(H2,14,15,17,18,23)
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n/an/a 3.98E+4n/an/an/an/an/an/a



The Islamia University of Bahawalpur

Curated by ChEMBL


Assay Description
Inhibition of jack bean Urease assessed as ammonia production after 15 mins by indophenol method


Bioorg Med Chem 23: 6049-58 (2015)


Article DOI: 10.1016/j.bmc.2015.05.038
BindingDB Entry DOI: 10.7270/Q2V40WZ2
More data for this
Ligand-Target Pair
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM50106880
PNG
(CHEMBL3601771)
Show SMILES Ic1ccc(NC=C2C(=O)NC(=S)NC2=O)cc1
Show InChI InChI=1S/C11H8IN3O2S/c12-6-1-3-7(4-2-6)13-5-8-9(16)14-11(18)15-10(8)17/h1-5,13H,(H2,14,15,16,17,18)
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n/an/a 4.13E+4n/an/an/an/an/an/a



The Islamia University of Bahawalpur

Curated by ChEMBL


Assay Description
Inhibition of jack bean Urease assessed as ammonia production after 15 mins by indophenol method


Bioorg Med Chem 23: 6049-58 (2015)


Article DOI: 10.1016/j.bmc.2015.05.038
BindingDB Entry DOI: 10.7270/Q2V40WZ2
More data for this
Ligand-Target Pair
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM50106908
PNG
(CHEMBL3601765)
Show SMILES Sc1ccccc1NC=C1C(=O)NC(=O)NC1=O
Show InChI InChI=1S/C11H9N3O3S/c15-9-6(10(16)14-11(17)13-9)5-12-7-3-1-2-4-8(7)18/h1-5,12,18H,(H2,13,14,15,16,17)
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n/an/a 5.26E+4n/an/an/an/an/an/a



The Islamia University of Bahawalpur

Curated by ChEMBL


Assay Description
Inhibition of jack bean Urease assessed as ammonia production after 15 mins by indophenol method


Bioorg Med Chem 23: 6049-58 (2015)


Article DOI: 10.1016/j.bmc.2015.05.038
BindingDB Entry DOI: 10.7270/Q2V40WZ2
More data for this
Ligand-Target Pair
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM50106907
PNG
(CHEMBL3601766)
Show SMILES FC(F)(F)c1ccccc1NC=C1C(=O)NC(=S)NC1=O
Show InChI InChI=1S/C12H8F3N3O2S/c13-12(14,15)7-3-1-2-4-8(7)16-5-6-9(19)17-11(21)18-10(6)20/h1-5,16H,(H2,17,18,19,20,21)
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n/an/a 6.53E+4n/an/an/an/an/an/a



The Islamia University of Bahawalpur

Curated by ChEMBL


Assay Description
Inhibition of jack bean Urease assessed as ammonia production after 15 mins by indophenol method


Bioorg Med Chem 23: 6049-58 (2015)


Article DOI: 10.1016/j.bmc.2015.05.038
BindingDB Entry DOI: 10.7270/Q2V40WZ2
More data for this
Ligand-Target Pair
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM50106918
PNG
(CHEMBL3601372)
Show SMILES OC(=O)c1ccc(NC=C2C(=O)NC(=O)NC2=O)cc1O
Show InChI InChI=1S/C12H9N3O6/c16-8-3-5(1-2-6(8)11(19)20)13-4-7-9(17)14-12(21)15-10(7)18/h1-4,13,16H,(H,19,20)(H2,14,15,17,18,21)
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n/an/a 8.83E+4n/an/an/an/an/an/a



The Islamia University of Bahawalpur

Curated by ChEMBL


Assay Description
Inhibition of jack bean Urease assessed as ammonia production after 15 mins by indophenol method


Bioorg Med Chem 23: 6049-58 (2015)


Article DOI: 10.1016/j.bmc.2015.05.038
BindingDB Entry DOI: 10.7270/Q2V40WZ2
More data for this
Ligand-Target Pair
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM50106881
PNG
(CHEMBL3601770)
Show SMILES Clc1cc(Cl)cc(NC=C2C(=O)NC(=S)NC2=O)c1
Show InChI InChI=1S/C11H7Cl2N3O2S/c12-5-1-6(13)3-7(2-5)14-4-8-9(17)15-11(19)16-10(8)18/h1-4,14H,(H2,15,16,17,18,19)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
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UniChem

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Article
PubMed
n/an/a 8.92E+4n/an/an/an/an/an/a



The Islamia University of Bahawalpur

Curated by ChEMBL


Assay Description
Inhibition of jack bean Urease assessed as ammonia production after 15 mins by indophenol method


Bioorg Med Chem 23: 6049-58 (2015)


Article DOI: 10.1016/j.bmc.2015.05.038
BindingDB Entry DOI: 10.7270/Q2V40WZ2
More data for this
Ligand-Target Pair
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM50106905
PNG
(CHEMBL3601768)
Show SMILES FC(F)(F)c1ccc(NC=C2C(=O)NC(=S)NC2=O)cc1
Show InChI InChI=1S/C12H8F3N3O2S/c13-12(14,15)6-1-3-7(4-2-6)16-5-8-9(19)17-11(21)18-10(8)20/h1-5,16H,(H2,17,18,19,20,21)
PDB
MMDB

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PubMed
n/an/a 1.36E+5n/an/an/an/an/an/a



The Islamia University of Bahawalpur

Curated by ChEMBL


Assay Description
Inhibition of jack bean Urease assessed as ammonia production after 15 mins by indophenol method


Bioorg Med Chem 23: 6049-58 (2015)


Article DOI: 10.1016/j.bmc.2015.05.038
BindingDB Entry DOI: 10.7270/Q2V40WZ2
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50347130
PNG
(CHEMBL1797237)
Show SMILES CCCC\C=C/CCCCCCCCCc1cccc(OC)c1
Show InChI InChI=1S/C22H36O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-21-18-16-19-22(20-21)23-2/h6-7,16,18-20H,3-5,8-15,17H2,1-2H3/b7-6-
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PubMed
n/an/a 1.78E+5n/an/an/an/an/an/a



University Putra Malaysia

Curated by ChEMBL


Assay Description
Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate after 10 mins by Ellman's spectrophotometric method


Bioorg Med Chem Lett 21: 4097-103 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.065
BindingDB Entry DOI: 10.7270/Q21Z44RM
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50347132
PNG
(CHEMBL1797239)
Show SMILES CCCCCC\C=C/CCCCCCCCCc1cccc(OC)c1C(=O)OC
Show InChI InChI=1S/C26H42O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-21-19-22-24(28-2)25(23)26(27)29-3/h9-10,19,21-22H,4-8,11-18,20H2,1-3H3/b10-9-
UniProtKB/SwissProt

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CHEMBL
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Article
PubMed
n/an/a 3.03E+5n/an/an/an/an/an/a



University Putra Malaysia

Curated by ChEMBL


Assay Description
Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate after 10 mins by Ellman's spectrophotometric method


Bioorg Med Chem Lett 21: 4097-103 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.065
BindingDB Entry DOI: 10.7270/Q21Z44RM
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50347128
PNG
(CHEMBL1797235)
Show SMILES CCCCC[C@H](O)\C=C\CCCCCCCc1cccc(OC)c1C(=O)OC
Show InChI InChI=1S/C24H38O4/c1-4-5-11-17-21(25)18-13-10-8-6-7-9-12-15-20-16-14-19-22(27-2)23(20)24(26)28-3/h13-14,16,18-19,21,25H,4-12,15,17H2,1-3H3/b18-13+/t21-/m0/s1
UniProtKB/SwissProt

GoogleScholar
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Article
PubMed
n/an/a 3.42E+5n/an/an/an/an/an/a



University Putra Malaysia

Curated by ChEMBL


Assay Description
Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate after 10 mins by Ellman's spectrophotometric method


Bioorg Med Chem Lett 21: 4097-103 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.065
BindingDB Entry DOI: 10.7270/Q21Z44RM
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50347131
PNG
(CHEMBL1797238)
Show SMILES CCCC\C=C/CCCCCCCCCc1cccc(OC)c1C(=O)OC
Show InChI InChI=1S/C24H38O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(26-2)23(21)24(25)27-3/h7-8,17,19-20H,4-6,9-16,18H2,1-3H3/b8-7-
UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.58E+5n/an/an/an/an/an/a



University Putra Malaysia

Curated by ChEMBL


Assay Description
Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate after 10 mins by Ellman's spectrophotometric method


Bioorg Med Chem Lett 21: 4097-103 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.065
BindingDB Entry DOI: 10.7270/Q21Z44RM
More data for this
Ligand-Target Pair