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Compile Data Set for Download or QSAR

Found 417 hits with Last Name = 'amjad' and Initial = 'mw'   
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
Cholinesterase


(Equus caballus (Horse))		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 5.20n/an/an/an/an/an/a



Wuhan University of Technology

Curated by ChEMBL


Assay Description
Inhibition of horse serum BChE using butrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 10 min...

Bioorg Med Chem 24: 2352-9 (2016)


Article DOI: 10.1016/j.bmc.2016.04.015
BindingDB Entry DOI: 10.7270/Q2S46TVJ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Carboxylic ester hydrolase


(Equus caballus (Horse))		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 5.90n/an/an/an/a8.025



Wuhan University of Technology



Assay Description
This spectrophotometric assay is based on the reaction of 5,5-dithio-bis(2-nitrobenzoic)acid (DTNB) with thiocholine to yield a colored product. Sh...

Chem Biol Drug Des 88: 889-898 (2016)


Article DOI: 10.1111/cbdd.12822
BindingDB Entry DOI: 10.7270/Q2TX3D65
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50252035
PNG
(CHEMBL4064361)
Show SMILES COc1cc(Br)c(\C=C2/CN(C)C/C(=C\c3nc(C)c(C)nc3C)/C/2=N\O)cc1OC
Show InChI InChI=1S/C23H27BrN4O3/c1-13-14(2)26-20(15(3)25-13)8-18-12-28(4)11-17(23(18)27-29)7-16-9-21(30-5)22(31-6)10-19(16)24/h7-10,29H,11-12H2,1-6H3/b17-7+,18-8+,27-23-
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n/an/a 20n/an/an/an/an/an/a



Wuhan University of Technology

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged recombinant EGFR cytoplasmic domain (unknown origin) (645 to 1186 residues) expressed in baculovirus infected Sf-9 cells pr...

Eur J Med Chem 135: 34-48 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.025
BindingDB Entry DOI: 10.7270/Q2H41TV5
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50252033
PNG
(CHEMBL4078023)
Show SMILES [#6]-[#7]1-[#6]\[#6](=[#6]/c2nc(-[#6])c(-[#6])nc2-[#6])\[#6](=[#7]/[#8])\[#6](\[#6]-1)=[#6]\c1nc(-[#6])c(-[#6])nc1-[#6]
Show InChI InChI=1S/C22H28N6O/c1-12-14(3)25-20(16(5)23-12)8-18-10-28(7)11-19(22(18)27-29)9-21-17(6)24-13(2)15(4)26-21/h8-9,29H,10-11H2,1-7H3/b18-8+,19-9+
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n/an/a 20n/an/an/an/an/an/a



Wuhan University of Technology

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged recombinant EGFR cytoplasmic domain (unknown origin) (645 to 1186 residues) expressed in baculovirus infected Sf-9 cells pr...

Eur J Med Chem 135: 34-48 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.025
BindingDB Entry DOI: 10.7270/Q2H41TV5
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 32n/an/an/an/a8.025



Wuhan University of Technology



Assay Description
This spectrophotometric assay is based on the reaction of 5,5-dithio-bis(2-nitrobenzoic)acid (DTNB) with thiocholine to yield a colored product. Sh...

Chem Biol Drug Des 88: 889-898 (2016)


Article DOI: 10.1111/cbdd.12822
BindingDB Entry DOI: 10.7270/Q2TX3D65
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50161803
PNG
(CHEMBL3785375)
Show SMILES COc1cc(\C=C2/CN(C)C\C(=C/c3cc(OC)c(OC)c(OC)c3Br)C2=O)c(Br)c(OC)c1OC
Show InChI InChI=1S/C26H29Br2NO7/c1-29-12-16(8-14-10-18(31-2)23(33-4)25(35-6)20(14)27)22(30)17(13-29)9-15-11-19(32-3)24(34-5)26(36-7)21(15)28/h8-11H,12-13H2,1-7H3/b16-8+,17-9+
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n/an/a 37n/an/an/an/an/an/a



Wuhan University of Technology

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 10 mi...

Bioorg Med Chem 24: 2352-9 (2016)


Article DOI: 10.1016/j.bmc.2016.04.015
BindingDB Entry DOI: 10.7270/Q2S46TVJ
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 38n/an/an/an/an/an/a



Wuhan University of Technology

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 10 mi...

Bioorg Med Chem 24: 2352-9 (2016)


Article DOI: 10.1016/j.bmc.2016.04.015
BindingDB Entry DOI: 10.7270/Q2S46TVJ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50252089
PNG
(CHEMBL4083642)
Show SMILES CN1C\C(=C/c2nc(C)c(C)nc2C)C(=O)\C(C1)=C\c1nc(C)c(C)nc1C
Show InChI InChI=1S/C22H27N5O/c1-12-14(3)25-20(16(5)23-12)8-18-10-27(7)11-19(22(18)28)9-21-17(6)24-13(2)15(4)26-21/h8-9H,10-11H2,1-7H3/b18-8+,19-9+
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n/an/a 40n/an/an/an/an/an/a



Wuhan University of Technology

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged recombinant EGFR cytoplasmic domain (unknown origin) (645 to 1186 residues) expressed in baculovirus infected Sf-9 cells pr...

Eur J Med Chem 135: 34-48 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.025
BindingDB Entry DOI: 10.7270/Q2H41TV5
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50021461
PNG
(CHEMBL3289927)
Show SMILES CCOC(OCC)c1ccc(\C=C2/CN(C)C\C(=C/c3ccc(cc3)C(OCC)OCC)C2=O)cc1
Show InChI InChI=1S/C30H39NO5/c1-6-33-29(34-7-2)24-14-10-22(11-15-24)18-26-20-31(5)21-27(28(26)32)19-23-12-16-25(17-13-23)30(35-8-3)36-9-4/h10-19,29-30H,6-9,20-21H2,1-5H3/b26-18+,27-19+
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n/an/a 42n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) after 5 mins by Ellman's method

Eur J Med Chem 83: 355-65 (2014)


Article DOI: 10.1016/j.ejmech.2014.06.034
BindingDB Entry DOI: 10.7270/Q2862J10
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM203833
PNG
(2-(2-Bromo-3,4,5-trimethoxy-benzylidene)-4-methyl-...)
Show SMILES COc1cc(\C=C2/CC(C)c3ccccc3C2=O)c(Br)c(OC)c1OC
Show InChI InChI=1S/C21H21BrO4/c1-12-9-14(19(23)16-8-6-5-7-15(12)16)10-13-11-17(24-2)20(25-3)21(26-4)18(13)22/h5-8,10-12H,9H2,1-4H3/b14-10+
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n/an/a 45n/an/an/an/a8.025



Wuhan University of Technology



Assay Description
This spectrophotometric assay is based on the reaction of 5,5-dithio-bis(2-nitrobenzoic)acid (DTNB) with thiocholine to yield a colored product. Sh...

Chem Biol Drug Des 88: 889-898 (2016)


Article DOI: 10.1111/cbdd.12822
BindingDB Entry DOI: 10.7270/Q2TX3D65
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Rattus norvegicus (rat))		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 47n/an/an/an/a7.438



Wuhan University of Technology



Assay Description
A fluorimetric method reported by Matsumoto et al.[T. Matsumoto, O. Suzuki, T. Furuta, M. Asai, Y. Kurokawa, Y. Nimura, Y. Katsumata, I. Takahashi. C...

Chem Biol Drug Des 88: 889-898 (2016)


Article DOI: 10.1111/cbdd.12822
BindingDB Entry DOI: 10.7270/Q2TX3D65
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50614390
PNG
(CHEMBL5271106)
Show SMILES [#6]-[#6]-[#7](-[#6]-[#6])-[#6]-[#6]-[#8]\[#7]=[#6]1\[#6](\[#6]-[#7](-[#6])-[#6]\[#6]\1=[#6]/c1cc(-[#8]-[#6])c(-[#8]-[#6])c(-[#8]-[#6])c1Br)=[#6]\c1cc(-[#8]-[#6])c(-[#8]-[#6])c(-[#8]-[#6])c1Br
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n/an/a 50n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM5446
PNG
(CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...)
Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
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n/an/a 50n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50021471
PNG
(CHEMBL3289937)
Show SMILES CN(C)c1ccc(\C=C2\CN(C)C\C(=C/c3ccc(cc3[N+]([O-])=O)N(C)C)C2=O)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C24H27N5O5/c1-25(2)20-8-6-16(22(12-20)28(31)32)10-18-14-27(5)15-19(24(18)30)11-17-7-9-21(26(3)4)13-23(17)29(33)34/h6-13H,14-15H2,1-5H3/b18-10-,19-11+
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n/an/a 57n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) after 5 mins by Ellman's method

Eur J Med Chem 83: 355-65 (2014)


Article DOI: 10.1016/j.ejmech.2014.06.034
BindingDB Entry DOI: 10.7270/Q2862J10
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 57n/an/an/an/an/an/a



Wuhan University of Technology

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 10 mi...

Bioorg Med Chem 24: 2352-9 (2016)


Article DOI: 10.1016/j.bmc.2016.04.015
BindingDB Entry DOI: 10.7270/Q2S46TVJ
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 59n/an/an/an/a8.025



Wuhan University of Technology



Assay Description
This spectrophotometric assay is based on the reaction of 5,5-dithio-bis(2-nitrobenzoic)acid (DTNB) with thiocholine to yield a colored product. Sh...

Chem Biol Drug Des 88: 889-898 (2016)


Article DOI: 10.1111/cbdd.12822
BindingDB Entry DOI: 10.7270/Q2TX3D65
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50252090
PNG
(CHEMBL4063890)
Show SMILES COc1cc(Br)c(\C=C2/CN(C)C\C(=C/c3nc(C)c(C)nc3C)C2=O)cc1OC
Show InChI InChI=1S/C23H26BrN3O3/c1-13-14(2)26-20(15(3)25-13)8-18-12-27(4)11-17(23(18)28)7-16-9-21(29-5)22(30-6)10-19(16)24/h7-10H,11-12H2,1-6H3/b17-7+,18-8+
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n/an/a 60n/an/an/an/an/an/a



Wuhan University of Technology

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged recombinant EGFR cytoplasmic domain (unknown origin) (645 to 1186 residues) expressed in baculovirus infected Sf-9 cells pr...

Eur J Med Chem 135: 34-48 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.025
BindingDB Entry DOI: 10.7270/Q2H41TV5
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM5446
PNG
(CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...)
Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
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n/an/a 60n/an/an/an/an/an/a



Wuhan University of Technology

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged recombinant EGFR cytoplasmic domain (unknown origin) (645 to 1186 residues) expressed in baculovirus infected Sf-9 cells pr...

Eur J Med Chem 135: 34-48 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.025
BindingDB Entry DOI: 10.7270/Q2H41TV5
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Acetylcholinesterase


(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 62n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) after 5 mins by Ellman's method

Eur J Med Chem 83: 355-65 (2014)


Article DOI: 10.1016/j.ejmech.2014.06.034
BindingDB Entry DOI: 10.7270/Q2862J10
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50614382
PNG
(CHEMBL5279636)
Show SMILES [#6]-[#8]-c1cc(\[#6]=[#6]2/[#6]-[#7](-[#6])-[#6]/[#6](=[#6]\c3cc(-[#8]-[#6])c(-[#8]-[#6])c(-[#8]-[#6])c3Br)/[#6]/2=[#7]/[#8])c(Br)c(-[#8]-[#6])c1-[#8]-[#6]
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Rattus norvegicus (rat))		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 120n/an/an/an/a7.438



Wuhan University of Technology



Assay Description
A fluorimetric method reported by Matsumoto et al.[T. Matsumoto, O. Suzuki, T. Furuta, M. Asai, Y. Kurokawa, Y. Nimura, Y. Katsumata, I. Takahashi. C...

Chem Biol Drug Des 88: 889-898 (2016)


Article DOI: 10.1111/cbdd.12822
BindingDB Entry DOI: 10.7270/Q2TX3D65
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM203832
PNG
((2E)-2-[(2-chloro-3,4-dimethoxyphenyl)methylidene]...)
Show SMILES COc1ccc(\C=C2/CC(C)c3ccccc3C2=O)c(Cl)c1OC
Show InChI InChI=1S/C20H19ClO3/c1-12-10-14(19(22)16-7-5-4-6-15(12)16)11-13-8-9-17(23-2)20(24-3)18(13)21/h4-9,11-12H,10H2,1-3H3/b14-11+
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n/an/a 120n/an/an/an/a8.025



Wuhan University of Technology



Assay Description
This spectrophotometric assay is based on the reaction of 5,5-dithio-bis(2-nitrobenzoic)acid (DTNB) with thiocholine to yield a colored product. Sh...

Chem Biol Drug Des 88: 889-898 (2016)


Article DOI: 10.1111/cbdd.12822
BindingDB Entry DOI: 10.7270/Q2TX3D65
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))		BDBM17638
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1
Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
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n/an/a 210n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 using arachidonic acid substrate assessed as PGE2 production ELISA method after 2 mins

Bioorg Med Chem 22: 4151-61 (2014)


Article DOI: 10.1016/j.bmc.2014.05.052
BindingDB Entry DOI: 10.7270/Q2GX4D6F
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))		BDBM17638
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1
Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
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n/an/a 220n/an/an/an/a8.025



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz



Assay Description
100 mM Tris¿HCl buffer, pH 8.0 containing 1 µM heme and COX-1 (ovine) or COX-2(human recombinant), which was preincubated for 10 min in a water bath ...

Chem Biol Drug Des 85: 729-42 (2015)


Article DOI: 10.1111/cbdd.12457
BindingDB Entry DOI: 10.7270/Q26W98TX
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM203851
PNG
(2-(2-Bromo-3,4,5-trimethoxy-benzylidene)-5,8-dimet...)
Show SMILES COc1ccc(OC)c2C(=O)\C(CCc12)=C\c1cc(OC)c(OC)c(OC)c1Br
Show InChI InChI=1S/C22H23BrO6/c1-25-15-8-9-16(26-2)18-14(15)7-6-12(20(18)24)10-13-11-17(27-3)21(28-4)22(29-5)19(13)23/h8-11H,6-7H2,1-5H3/b12-10+
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n/an/a 270n/an/an/an/a8.025



Wuhan University of Technology



Assay Description
This spectrophotometric assay is based on the reaction of 5,5-dithio-bis(2-nitrobenzoic)acid (DTNB) with thiocholine to yield a colored product. Sh...

Chem Biol Drug Des 88: 889-898 (2016)


Article DOI: 10.1111/cbdd.12822
BindingDB Entry DOI: 10.7270/Q2TX3D65
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))		BDBM50021461
PNG
(CHEMBL3289927)
Show SMILES CCOC(OCC)c1ccc(\C=C2/CN(C)C\C(=C/c3ccc(cc3)C(OCC)OCC)C2=O)cc1
Show InChI InChI=1S/C30H39NO5/c1-6-33-29(34-7-2)24-14-10-22(11-15-24)18-26-20-31(5)21-27(28(26)32)19-23-12-16-25(17-13-23)30(35-8-3)36-9-4/h10-19,29-30H,6-9,20-21H2,1-5H3/b26-18+,27-19+
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Universiti Kebangsaan Malaysia

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 using arachidonic acid substrate assessed as PGE2 production ELISA method after 2 mins

Bioorg Med Chem 22: 4151-61 (2014)


Article DOI: 10.1016/j.bmc.2014.05.052
BindingDB Entry DOI: 10.7270/Q2GX4D6F
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))		BDBM50021468
PNG
(CHEMBL3289934)
Show SMILES CN(C)c1ccc(\C=C2\CCC\C(=C/c3ccc(cc3[N+]([O-])=O)N(C)C)C2=O)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C24H26N4O5/c1-25(2)20-10-8-16(22(14-20)27(30)31)12-18-6-5-7-19(24(18)29)13-17-9-11-21(26(3)4)15-23(17)28(32)33/h8-15H,5-7H2,1-4H3/b18-12-,19-13+
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Universiti Kebangsaan Malaysia

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 using arachidonic acid substrate assessed as PGE2 production ELISA method after 2 mins

Bioorg Med Chem 22: 4151-61 (2014)


Article DOI: 10.1016/j.bmc.2014.05.052
BindingDB Entry DOI: 10.7270/Q2GX4D6F
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))		BDBM153295
PNG
(3-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-5-(4-dimethy...)
Show SMILES CN(C)c1ccc(C2CC(=NN2C(=O)Nc2ccc(Cl)cc2)c2ccc3OCCOc3c2)c2ccccc12 |c:9|
Show InChI InChI=1S/C30H27ClN4O3/c1-34(2)26-13-12-24(22-5-3-4-6-23(22)26)27-18-25(19-7-14-28-29(17-19)38-16-15-37-28)33-35(27)30(36)32-21-10-8-20(31)9-11-21/h3-14,17,27H,15-16,18H2,1-2H3,(H,32,36)
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n/an/a 440n/an/an/an/a8.025



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz



Assay Description
100 mM Tris¿HCl buffer, pH 8.0 containing 1 µM heme and COX-1 (ovine) or COX-2(human recombinant), which was preincubated for 10 min in a water bath ...

Chem Biol Drug Des 85: 729-42 (2015)


Article DOI: 10.1111/cbdd.12457
BindingDB Entry DOI: 10.7270/Q26W98TX
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))		BDBM50021447
PNG
(CHEMBL3289926)
Show SMILES CCOC(OCC)c1ccc(\C=C2/CNC\C(=C/c3ccc(cc3)C(OCC)OCC)C2=O)cc1
Show InChI InChI=1S/C29H37NO5/c1-5-32-28(33-6-2)23-13-9-21(10-14-23)17-25-19-30-20-26(27(25)31)18-22-11-15-24(16-12-22)29(34-7-3)35-8-4/h9-18,28-30H,5-8,19-20H2,1-4H3/b25-17+,26-18+
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Universiti Kebangsaan Malaysia

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 using arachidonic acid substrate assessed as PGE2 production ELISA method after 2 mins

Bioorg Med Chem 22: 4151-61 (2014)


Article DOI: 10.1016/j.bmc.2014.05.052
BindingDB Entry DOI: 10.7270/Q2GX4D6F
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50614381
PNG
(CHEMBL5275872)
Show SMILES [#6]-[#8]-c1cc(\[#6]=[#6]2/[#6]-[#6](-[#6])-[#6]/[#6](=[#6]\c3cc(-[#8]-[#6])c(-[#8]-[#6])c(-[#8]-[#6])c3Br)/[#6]/2=[#7]/[#8])c(Br)c(-[#8]-[#6])c1-[#8]-[#6]
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50161797
PNG
(CHEMBL3785402)
Show SMILES COc1cc(\C=C2/CC(C\C(=C/c3cc(OC)c(OC)c(OC)c3Br)C2=O)C(C)C)c(Br)c(OC)c1OC
Show InChI InChI=1S/C29H34Br2O7/c1-15(2)16-9-19(11-17-13-21(33-3)26(35-5)28(37-7)23(17)30)25(32)20(10-16)12-18-14-22(34-4)27(36-6)29(38-8)24(18)31/h11-16H,9-10H2,1-8H3/b19-11+,20-12+
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n/an/a 510n/an/an/an/an/an/a



Wuhan University of Technology

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 10 mi...

Bioorg Med Chem 24: 2352-9 (2016)


Article DOI: 10.1016/j.bmc.2016.04.015
BindingDB Entry DOI: 10.7270/Q2S46TVJ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM203860
PNG
(2-(2-Bromo-3,4,5-trimethoxy-benzylidene)-7-nitro-t...)
Show SMILES COc1cc(\C=C2/CCc3ccc(cc3C2=O)[N+]([O-])=O)c(Br)c(OC)c1OC
Show InChI InChI=1S/C20H18BrNO6/c1-26-16-9-13(17(21)20(28-3)19(16)27-2)8-12-5-4-11-6-7-14(22(24)25)10-15(11)18(12)23/h6-10H,4-5H2,1-3H3/b12-8+
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n/an/a 570n/an/an/an/a8.025



Wuhan University of Technology



Assay Description
This spectrophotometric assay is based on the reaction of 5,5-dithio-bis(2-nitrobenzoic)acid (DTNB) with thiocholine to yield a colored product. Sh...

Chem Biol Drug Des 88: 889-898 (2016)


Article DOI: 10.1111/cbdd.12822
BindingDB Entry DOI: 10.7270/Q2TX3D65
More data for this
Ligand-Target Pair
Phospholipase A2 group V


(Homo sapiens (Human))		BDBM18207
PNG
((1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-14,17-dih...)
Show SMILES [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C |c:28,t:24|
Show InChI InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
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n/an/a 620n/an/an/an/a7.525



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz



Assay Description
Briefly, sn-2ester bond of the substrate 1,2-bis(heptanoylthio)-glycerophosphocholine was hydrolyzed by PLA2-V followed by the exposure of free thiol...

Chem Biol Drug Des 85: 729-42 (2015)


Article DOI: 10.1111/cbdd.12457
BindingDB Entry DOI: 10.7270/Q26W98TX
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50161802
PNG
(CHEMBL3787299)
Show SMILES COc1ccc(\C=C2/CN(C)C\C(=C/c3ccc(OC)c(OC)c3Cl)C2=O)c(Cl)c1OC
Show InChI InChI=1S/C24H25Cl2NO5/c1-27-12-16(10-14-6-8-18(29-2)23(31-4)20(14)25)22(28)17(13-27)11-15-7-9-19(30-3)24(32-5)21(15)26/h6-11H,12-13H2,1-5H3/b16-10+,17-11+
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n/an/a 630n/an/an/an/an/an/a



Wuhan University of Technology

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 10 mi...

Bioorg Med Chem 24: 2352-9 (2016)


Article DOI: 10.1016/j.bmc.2016.04.015
BindingDB Entry DOI: 10.7270/Q2S46TVJ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))		BDBM50045848
PNG
(CHEMBL3309948)
Show SMILES CN(C)c1ccc(\C=C2/CNC\C(=C/c3ccc(cc3[N+]([O-])=O)N(C)C)C2=O)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C23H25N5O5/c1-25(2)19-7-5-15(21(11-19)27(30)31)9-17-13-24-14-18(23(17)29)10-16-6-8-20(26(3)4)12-22(16)28(32)33/h5-12,24H,13-14H2,1-4H3/b17-9+,18-10+
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n/an/a 670n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 using arachidonic acid substrate assessed as PGE2 production ELISA method after 2 mins

Bioorg Med Chem 22: 4151-61 (2014)


Article DOI: 10.1016/j.bmc.2014.05.052
BindingDB Entry DOI: 10.7270/Q2GX4D6F
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))		BDBM50045847
PNG
(CHEMBL3309947)
Show SMILES CN(C)c1ccc(\C=C2/COC\C(=C/c3ccc(cc3[N+]([O-])=O)N(C)C)C2=O)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C23H24N4O6/c1-24(2)19-7-5-15(21(11-19)26(29)30)9-17-13-33-14-18(23(17)28)10-16-6-8-20(25(3)4)12-22(16)27(31)32/h5-12H,13-14H2,1-4H3/b17-9+,18-10+
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n/an/a 720n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 using arachidonic acid substrate assessed as PGE2 production ELISA method after 2 mins

Bioorg Med Chem 22: 4151-61 (2014)


Article DOI: 10.1016/j.bmc.2014.05.052
BindingDB Entry DOI: 10.7270/Q2GX4D6F
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50021470
PNG
(CHEMBL3289936)
Show SMILES CN(C)c1ccc(\C=C2\CNC\C(=C/c3ccc(cc3[N+]([O-])=O)N(C)C)C2=O)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C23H25N5O5/c1-25(2)19-7-5-15(21(11-19)27(30)31)9-17-13-24-14-18(23(17)29)10-16-6-8-20(26(3)4)12-22(16)28(32)33/h5-12,24H,13-14H2,1-4H3/b17-9-,18-10+
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n/an/a 880n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) after 5 mins by Ellman's method

Eur J Med Chem 83: 355-65 (2014)


Article DOI: 10.1016/j.ejmech.2014.06.034
BindingDB Entry DOI: 10.7270/Q2862J10
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Rattus norvegicus (rat))		BDBM203833
PNG
(2-(2-Bromo-3,4,5-trimethoxy-benzylidene)-4-methyl-...)
Show SMILES COc1cc(\C=C2/CC(C)c3ccccc3C2=O)c(Br)c(OC)c1OC
Show InChI InChI=1S/C21H21BrO4/c1-12-9-14(19(23)16-8-6-5-7-15(12)16)10-13-11-17(24-2)20(25-3)21(26-4)18(13)22/h5-8,10-12H,9H2,1-4H3/b14-10+
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n/an/a 880n/an/an/an/a7.438



Wuhan University of Technology



Assay Description
A fluorimetric method reported by Matsumoto et al.[T. Matsumoto, O. Suzuki, T. Furuta, M. Asai, Y. Kurokawa, Y. Nimura, Y. Katsumata, I. Takahashi. C...

Chem Biol Drug Des 88: 889-898 (2016)


Article DOI: 10.1111/cbdd.12822
BindingDB Entry DOI: 10.7270/Q2TX3D65
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Rattus norvegicus (rat))		BDBM203860
PNG
(2-(2-Bromo-3,4,5-trimethoxy-benzylidene)-7-nitro-t...)
Show SMILES COc1cc(\C=C2/CCc3ccc(cc3C2=O)[N+]([O-])=O)c(Br)c(OC)c1OC
Show InChI InChI=1S/C20H18BrNO6/c1-26-16-9-13(17(21)20(28-3)19(16)27-2)8-12-5-4-11-6-7-14(22(24)25)10-15(11)18(12)23/h6-10H,4-5H2,1-3H3/b12-8+
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n/an/a 910n/an/an/an/a7.438



Wuhan University of Technology



Assay Description
A fluorimetric method reported by Matsumoto et al.[T. Matsumoto, O. Suzuki, T. Furuta, M. Asai, Y. Kurokawa, Y. Nimura, Y. Katsumata, I. Takahashi. C...

Chem Biol Drug Des 88: 889-898 (2016)


Article DOI: 10.1111/cbdd.12822
BindingDB Entry DOI: 10.7270/Q2TX3D65
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50161796
PNG
(CHEMBL3787250)
Show SMILES COc1ccc(\C=C2/CC(C\C(=C/c3ccc(OC)c(OC)c3Cl)C2=O)C(C)C)c(Cl)c1OC
Show InChI InChI=1S/C27H30Cl2O5/c1-15(2)18-13-19(11-16-7-9-21(31-3)26(33-5)23(16)28)25(30)20(14-18)12-17-8-10-22(32-4)27(34-6)24(17)29/h7-12,15,18H,13-14H2,1-6H3/b19-11+,20-12+
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n/an/a 920n/an/an/an/an/an/a



Wuhan University of Technology

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 10 mi...

Bioorg Med Chem 24: 2352-9 (2016)


Article DOI: 10.1016/j.bmc.2016.04.015
BindingDB Entry DOI: 10.7270/Q2S46TVJ
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Rattus norvegicus (rat))		BDBM203833
PNG
(2-(2-Bromo-3,4,5-trimethoxy-benzylidene)-4-methyl-...)
Show SMILES COc1cc(\C=C2/CC(C)c3ccccc3C2=O)c(Br)c(OC)c1OC
Show InChI InChI=1S/C21H21BrO4/c1-12-9-14(19(23)16-8-6-5-7-15(12)16)10-13-11-17(24-2)20(25-3)21(26-4)18(13)22/h5-8,10-12H,9H2,1-4H3/b14-10+
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n/an/a 920n/an/an/an/a7.438



Wuhan University of Technology



Assay Description
A fluorimetric method reported by Matsumoto et al.[T. Matsumoto, O. Suzuki, T. Furuta, M. Asai, Y. Kurokawa, Y. Nimura, Y. Katsumata, I. Takahashi. C...

Chem Biol Drug Des 88: 889-898 (2016)


Article DOI: 10.1111/cbdd.12822
BindingDB Entry DOI: 10.7270/Q2TX3D65
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50021447
PNG
(CHEMBL3289926)
Show SMILES CCOC(OCC)c1ccc(\C=C2/CNC\C(=C/c3ccc(cc3)C(OCC)OCC)C2=O)cc1
Show InChI InChI=1S/C29H37NO5/c1-5-32-28(33-6-2)23-13-9-21(10-14-23)17-25-19-30-20-26(27(25)31)18-22-11-15-24(16-12-22)29(34-7-3)35-8-4/h9-18,28-30H,5-8,19-20H2,1-4H3/b25-17+,26-18+
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n/an/a 920n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) after 5 mins by Ellman's method

Eur J Med Chem 83: 355-65 (2014)


Article DOI: 10.1016/j.ejmech.2014.06.034
BindingDB Entry DOI: 10.7270/Q2862J10
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))		BDBM153297
PNG
(3-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-5-(4,7- dime...)
Show SMILES COc1ccc2c(OC)ccc(C3CC(=NN3C(=O)Nc3ccc(Cl)cc3)c3ccc4OCCOc4c3)c2c1 |c:14|
Show InChI InChI=1S/C30H26ClN3O5/c1-36-21-8-9-23-24(16-21)22(10-12-27(23)37-2)26-17-25(18-3-11-28-29(15-18)39-14-13-38-28)33-34(26)30(35)32-20-6-4-19(31)5-7-20/h3-12,15-16,26H,13-14,17H2,1-2H3,(H,32,35)
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n/an/a 940n/an/an/an/a8.025



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz



Assay Description
100 mM Tris¿HCl buffer, pH 8.0 containing 1 µM heme and COX-1 (ovine) or COX-2(human recombinant), which was preincubated for 10 min in a water bath ...

Chem Biol Drug Des 85: 729-42 (2015)


Article DOI: 10.1111/cbdd.12457
BindingDB Entry DOI: 10.7270/Q26W98TX
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Rattus norvegicus (rat))		BDBM203860
PNG
(2-(2-Bromo-3,4,5-trimethoxy-benzylidene)-7-nitro-t...)
Show SMILES COc1cc(\C=C2/CCc3ccc(cc3C2=O)[N+]([O-])=O)c(Br)c(OC)c1OC
Show InChI InChI=1S/C20H18BrNO6/c1-26-16-9-13(17(21)20(28-3)19(16)27-2)8-12-5-4-11-6-7-14(22(24)25)10-15(11)18(12)23/h6-10H,4-5H2,1-3H3/b12-8+
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n/an/a 990n/an/an/an/a7.438



Wuhan University of Technology



Assay Description
A fluorimetric method reported by Matsumoto et al.[T. Matsumoto, O. Suzuki, T. Furuta, M. Asai, Y. Kurokawa, Y. Nimura, Y. Katsumata, I. Takahashi. C...

Chem Biol Drug Des 88: 889-898 (2016)


Article DOI: 10.1111/cbdd.12822
BindingDB Entry DOI: 10.7270/Q2TX3D65
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))		BDBM50021418
PNG
(CHEMBL3289925)
Show SMILES CCOC(OCC)c1ccc(\C=C2/COC\C(=C/c3ccc(cc3)C(OCC)OCC)C2=O)cc1
Show InChI InChI=1S/C29H36O6/c1-5-32-28(33-6-2)23-13-9-21(10-14-23)17-25-19-31-20-26(27(25)30)18-22-11-15-24(16-12-22)29(34-7-3)35-8-4/h9-18,28-29H,5-8,19-20H2,1-4H3/b25-17+,26-18+
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n/an/a 990n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 using arachidonic acid substrate assessed as PGE2 production ELISA method after 2 mins

Bioorg Med Chem 22: 4151-61 (2014)


Article DOI: 10.1016/j.bmc.2014.05.052
BindingDB Entry DOI: 10.7270/Q2GX4D6F
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))		BDBM153294
PNG
(3-Benzofuran-2-yl-5-(2,3-dimethoxy-naphthalen-1-yl...)
Show SMILES COc1cc2ccccc2c(C2CC(=NN2C(=O)Nc2ccc(Cl)cc2)c2cc3ccccc3o2)c1OC |c:14|
Show InChI InChI=1S/C30H24ClN3O4/c1-36-27-15-18-7-3-5-9-22(18)28(29(27)37-2)24-17-23(26-16-19-8-4-6-10-25(19)38-26)33-34(24)30(35)32-21-13-11-20(31)12-14-21/h3-16,24H,17H2,1-2H3,(H,32,35)
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n/an/a 990n/an/an/an/a8.025



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz



Assay Description
100 mM Tris¿HCl buffer, pH 8.0 containing 1 µM heme and COX-1 (ovine) or COX-2(human recombinant), which was preincubated for 10 min in a water bath ...

Chem Biol Drug Des 85: 729-42 (2015)


Article DOI: 10.1111/cbdd.12457
BindingDB Entry DOI: 10.7270/Q26W98TX
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))		BDBM50252091
PNG
(CHEMBL4102284)
Show SMILES [#6]-[#6](-[#6])-[#7]1-[#6]\[#6](=[#6]/c2nc(-[#6])c(-[#6])nc2-[#6])\[#6](=[#7]/[#8])\[#6](\[#6]-1)=[#6]\c1nc(-[#6])c(-[#6])nc1-[#6]
Show InChI InChI=1S/C24H32N6O/c1-13(2)30-11-20(9-22-18(7)25-14(3)16(5)27-22)24(29-31)21(12-30)10-23-19(8)26-15(4)17(6)28-23/h9-10,13,31H,11-12H2,1-8H3/b20-9+,21-10+
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n/an/a 1.00E+3n/an/an/an/an/an/a



Wuhan University of Technology

Curated by ChEMBL


Assay Description
Inhibition of FAK (unknown origin) assembly preincubated with enzyme followed by GTP addition measured after 20 mins by spectrophotometric analysis

Eur J Med Chem 135: 34-48 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.025
BindingDB Entry DOI: 10.7270/Q2H41TV5
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50251945
PNG
(CHEMBL4100075)
Show SMILES CC1C\C(=C/c2nc(C)c(C)nc2C)C(=O)\C(C1)=C\c1nc(C)c(C)nc1C
Show InChI InChI=1S/C23H28N4O/c1-12-8-19(10-21-17(6)24-13(2)15(4)26-21)23(28)20(9-12)11-22-18(7)25-14(3)16(5)27-22/h10-12H,8-9H2,1-7H3/b19-10+,20-11+
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n/an/a 1.10E+3n/an/an/an/an/an/a



Wuhan University of Technology

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged recombinant EGFR cytoplasmic domain (unknown origin) (645 to 1186 residues) expressed in baculovirus infected Sf-9 cells pr...

Eur J Med Chem 135: 34-48 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.025
BindingDB Entry DOI: 10.7270/Q2H41TV5
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))		BDBM153289
PNG
(3-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-5-(4-dimethy...)
Show SMILES CN(C)c1ccc(C2CC(=NN2C(N)=S)c2ccc3OCCOc3c2)c2ccccc12 |c:9|
Show InChI InChI=1S/C24H24N4O2S/c1-27(2)20-9-8-18(16-5-3-4-6-17(16)20)21-14-19(26-28(21)24(25)31)15-7-10-22-23(13-15)30-12-11-29-22/h3-10,13,21H,11-12,14H2,1-2H3,(H2,25,31)
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n/an/a 1.12E+3n/an/an/an/a8.025



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz



Assay Description
100 mM Tris¿HCl buffer, pH 8.0 containing 1 µM heme and COX-1 (ovine) or COX-2(human recombinant), which was preincubated for 10 min in a water bath ...

Chem Biol Drug Des 85: 729-42 (2015)


Article DOI: 10.1111/cbdd.12457
BindingDB Entry DOI: 10.7270/Q26W98TX
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))		BDBM50021467
PNG
(CHEMBL3289933)
Show SMILES CCOC(OCC)c1ccc(\C=C\C(=O)C2CCc3ccccc3C2=O)cc1
Show InChI InChI=1S/C24H26O4/c1-3-27-24(28-4-2)19-12-9-17(10-13-19)11-16-22(25)21-15-14-18-7-5-6-8-20(18)23(21)26/h5-13,16,21,24H,3-4,14-15H2,1-2H3/b16-11+
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n/an/a 1.12E+3n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 using arachidonic acid substrate assessed as PGE2 production ELISA method after 2 mins

Bioorg Med Chem 22: 4151-61 (2014)


Article DOI: 10.1016/j.bmc.2014.05.052
BindingDB Entry DOI: 10.7270/Q2GX4D6F
More data for this
Ligand-Target Pair
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