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Compile Data Set for Download or QSAR

Found 455 hits with Last Name = 'zaib' and Initial = 's'   
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
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM218829
PNG
(1,4-Bis(2-pentanoylimino-5-(2-methoxy-2-oxoethylid...)
Show SMILES CCCCC(=O)\N=C1/S\C(=C/C(=O)OC)C(=O)N1c1ccc(cc1)N1\C(S\C(=C/C(=O)OC)C1=O)=N\C(=O)CCCC
Show InChI InChI=1S/C28H30N4O8S2/c1-5-7-9-21(33)29-27-31(25(37)19(41-27)15-23(35)39-3)17-11-13-18(14-12-17)32-26(38)20(16-24(36)40-4)42-28(32)30-22(34)10-8-6-2/h11-16H,5-10H2,1-4H3/b19-15-,20-16-,29-27-,30-28-
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n/an/a 1n/an/an/an/a7.4n/a



Quaid-i-Azam University



Assay Description
The assay was performed in a polystyrene 96-well plate having flat bottom containing 200 μL of the total reaction mixture. For each assay, mixtu...


Bioorg Chem 70: 17-26 (2017)


Article DOI: 10.1016/j.bioorg.2016.11.004
BindingDB Entry DOI: 10.7270/Q2WM1C7Z
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM15581
PNG
(CHEMBL8706 | CLG | CLORGILINE | Clorgyline | N-[3-...)
Show SMILES CN(CCCOc1ccc(Cl)cc1Cl)CC#C
Show InChI InChI=1S/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3
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n/an/a 4.5n/an/an/an/a7.4n/a



Quaid-i-Azam University



Assay Description
The assay was performed in a polystyrene 96-well plate having flat bottom containing 200 μL of the total reaction mixture. For each assay, mixtu...


Bioorg Chem 70: 17-26 (2017)


Article DOI: 10.1016/j.bioorg.2016.11.004
BindingDB Entry DOI: 10.7270/Q2WM1C7Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Amine oxidase [flavin-containing] A


(Rattus norvegicus (rat))
BDBM15581
PNG
(CHEMBL8706 | CLG | CLORGILINE | Clorgyline | N-[3-...)
Show SMILES CN(CCCOc1ccc(Cl)cc1Cl)CC#C
Show InChI InChI=1S/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3
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n/an/a 4.5n/an/an/an/an/an/a



Government College University

Curated by ChEMBL


Assay Description
Inhibition of MAO-A in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30...


Eur J Med Chem 143: 1373-1386 (2018)


Article DOI: 10.1016/j.ejmech.2017.10.036
BindingDB Entry DOI: 10.7270/Q21V5HHC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM218826
PNG
(1,2-Bis(2-(2-chlorobenzoylimino)-5-(2-methoxy-2-ox...)
Show SMILES COC(=O)\C=C1/S\C(=N/C(=O)c2ccccc2Cl)N(C1=O)c1ccccc1N1\C(S\C(=C/C(=O)OC)C1=O)=N\C(=O)c1ccccc1Cl
Show InChI InChI=1S/C32H20Cl2N4O8S2/c1-45-25(39)15-23-29(43)37(31(47-23)35-27(41)17-9-3-5-11-19(17)33)21-13-7-8-14-22(21)38-30(44)24(16-26(40)46-2)48-32(38)36-28(42)18-10-4-6-12-20(18)34/h3-16H,1-2H3/b23-15-,24-16-,35-31-,36-32-
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n/an/a 9n/an/an/an/a7.4n/a



Quaid-i-Azam University



Assay Description
The assay was performed in a polystyrene 96-well plate having flat bottom containing 200 μL of the total reaction mixture. For each assay, mixtu...


Bioorg Chem 70: 17-26 (2017)


Article DOI: 10.1016/j.bioorg.2016.11.004
BindingDB Entry DOI: 10.7270/Q2WM1C7Z
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Bos taurus)
BDBM50004262
PNG
(CHEMBL1438301)
Show SMILES NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccs2)cc1
Show InChI InChI=1S/C12H11N3O3S3/c13-21(17,18)9-5-3-8(4-6-9)14-12(19)15-11(16)10-2-1-7-20-10/h1-7H,(H2,13,17,18)(H2,14,15,16,19)
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n/an/a 11n/an/an/an/an/an/a



COMSATS Institute of Information Technology

Curated by ChEMBL


Assay Description
Inhibition of bovine erythrocyte carbonic anhydrase 2 using p-nitrophenyl acetate as substrate preincubated for 10 mins before substrate addition mea...


Eur J Med Chem 78: 140-50 (2014)


Article DOI: 10.1016/j.ejmech.2014.03.023
BindingDB Entry DOI: 10.7270/Q2PN975X
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))
BDBM50004244
PNG
(CHEMBL3237461)
Show SMILES CN1c2c(C)n(nc2-c2ccccc2S1(=O)=O)-c1ccc(cc1)-c1nc2ccccc2o1
Show InChI InChI=1S/C24H18N4O3S/c1-15-23-22(18-7-3-6-10-21(18)32(29,30)27(23)2)26-28(15)17-13-11-16(12-14-17)24-25-19-8-4-5-9-20(19)31-24/h3-14H,1-2H3
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n/an/a 17n/an/an/an/an/an/a



Government College Women University

Curated by ChEMBL


Assay Description
Inhibition of BuChE in equine serum using butyrylthiocholine chloride as substrate preincubated with enzyme for 10 mins prior to substrate challenge ...


Eur J Med Chem 78: 106-17 (2014)


Article DOI: 10.1016/j.ejmech.2014.03.035
BindingDB Entry DOI: 10.7270/Q2TD9ZVD
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM39862
PNG
(Deprenyl | METHYL-(1-METHYL-2-PHENYL-ETHYL)-PROP-2...)
Show SMILES CC(Cc1ccccc1)N(C)CC#C
Show InChI InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3
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n/an/a 19.6n/an/an/an/a7.4n/a



Quaid-i-Azam University



Assay Description
The assay was performed in a polystyrene 96-well plate having flat bottom containing 200 μL of the total reaction mixture. For each assay, mixtu...


Bioorg Chem 70: 17-26 (2017)


Article DOI: 10.1016/j.bioorg.2016.11.004
BindingDB Entry DOI: 10.7270/Q2WM1C7Z
More data for this
Ligand-Target Pair
Cholinesterase


(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 20n/an/an/an/an/an/a



Quaid-i-Azam University

Curated by ChEMBL


Assay Description
Inhibition of human BChE by Ellman's method


Bioorg Med Chem 22: 6163-73 (2014)


Article DOI: 10.1016/j.bmc.2014.08.026
BindingDB Entry DOI: 10.7270/Q2JQ12M3
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Rattus norvegicus (rat))
BDBM39862
PNG
(Deprenyl | METHYL-(1-METHYL-2-PHENYL-ETHYL)-PROP-2...)
Show SMILES CC(Cc1ccccc1)N(C)CC#C
Show InChI InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3
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n/an/a 20n/an/an/an/an/an/a



Government College University

Curated by ChEMBL


Assay Description
Inhibition of MAO-B in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30...


Eur J Med Chem 143: 1373-1386 (2018)


Article DOI: 10.1016/j.ejmech.2017.10.036
BindingDB Entry DOI: 10.7270/Q21V5HHC
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))
BDBM50004238
PNG
(CHEMBL3237453)
Show SMILES CN1c2c(C)n(nc2-c2ccccc2S1(=O)=O)-c1ccc(cc1)-c1nc2cc(ccc2[nH]1)C(O)=O
Show InChI InChI=1S/C25H19N5O4S/c1-14-23-22(18-5-3-4-6-21(18)35(33,34)29(23)2)28-30(14)17-10-7-15(8-11-17)24-26-19-12-9-16(25(31)32)13-20(19)27-24/h3-13H,1-2H3,(H,26,27)(H,31,32)
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n/an/a 26n/an/an/an/an/an/a



Government College Women University

Curated by ChEMBL


Assay Description
Inhibition of BuChE in equine serum using butyrylthiocholine chloride as substrate preincubated with enzyme for 10 mins prior to substrate challenge ...


Eur J Med Chem 78: 106-17 (2014)


Article DOI: 10.1016/j.ejmech.2014.03.035
BindingDB Entry DOI: 10.7270/Q2TD9ZVD
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 30n/an/an/an/an/an/a



Quaid-I-Azam University

Curated by ChEMBL


Assay Description
Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after ...


Eur J Med Chem 78: 43-53 (2014)


Article DOI: 10.1016/j.ejmech.2014.03.015
BindingDB Entry DOI: 10.7270/Q2KW5HKK
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 30n/an/an/an/an/an/a



Quaid-I-Azam University



Assay Description
Newly synthesized coumarin thioureas were tested against electric eel AChE and horse serum BChE. The cholinesterase inhibitory activity was measured ...


Bioorg Chem 63: 58-63 (2015)


Article DOI: 10.1016/j.bioorg.2015.09.009
BindingDB Entry DOI: 10.7270/Q2W957Z4
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 30n/an/an/an/an/an/a



Quaid-i-Azam University

Curated by ChEMBL


Assay Description
Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after ...


Eur J Med Chem 78: 167-77 (2014)


Article DOI: 10.1016/j.ejmech.2014.03.046
BindingDB Entry DOI: 10.7270/Q2F76F32
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM173566
PNG
(1-(2-Oxo-2H-chromene-3-carbonyl)-3-(3-chlorophenyl...)
Show SMILES Clc1cccc(NC(=S)NC(=O)c2cc3ccccc3oc2=O)c1
Show InChI InChI=1S/C17H11ClN2O3S/c18-11-5-3-6-12(9-11)19-17(24)20-15(21)13-8-10-4-1-2-7-14(10)23-16(13)22/h1-9H,(H2,19,20,21,24)
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n/an/a 40n/an/an/an/an/an/a



Quaid-I-Azam University



Assay Description
Newly synthesized coumarin thioureas were tested against electric eel AChE and horse serum BChE. The cholinesterase inhibitory activity was measured ...


Bioorg Chem 63: 58-63 (2015)


Article DOI: 10.1016/j.bioorg.2015.09.009
BindingDB Entry DOI: 10.7270/Q2W957Z4
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))
BDBM50004241
PNG
(CHEMBL3233057)
Show SMILES CN1c2c(C)n(nc2-c2ccccc2S1(=O)=O)-c1ccc(cc1)-c1nc2cc(C)ccc2[nH]1
Show InChI InChI=1S/C25H21N5O2S/c1-15-8-13-20-21(14-15)27-25(26-20)17-9-11-18(12-10-17)30-16(2)24-23(28-30)19-6-4-5-7-22(19)33(31,32)29(24)3/h4-14H,1-3H3,(H,26,27)
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n/an/a 41n/an/an/an/an/an/a



Government College Women University

Curated by ChEMBL


Assay Description
Inhibition of BuChE in equine serum using butyrylthiocholine chloride as substrate preincubated with enzyme for 10 mins prior to substrate challenge ...


Eur J Med Chem 78: 106-17 (2014)


Article DOI: 10.1016/j.ejmech.2014.03.035
BindingDB Entry DOI: 10.7270/Q2TD9ZVD
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))
BDBM50004248
PNG
(CHEMBL3237466)
Show SMILES CN1c2c(nn(c2-c2ccccc2)-c2ccc(cc2)-c2nc3ccccc3[nH]2)-c2ccccc2S1(=O)=O
Show InChI InChI=1S/C29H21N5O2S/c1-33-28-26(22-11-5-8-14-25(22)37(33,35)36)32-34(27(28)19-9-3-2-4-10-19)21-17-15-20(16-18-21)29-30-23-12-6-7-13-24(23)31-29/h2-18H,1H3,(H,30,31)
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n/an/a 43n/an/an/an/an/an/a



Government College Women University

Curated by ChEMBL


Assay Description
Inhibition of BuChE in equine serum using butyrylthiocholine chloride as substrate preincubated with enzyme for 10 mins prior to substrate challenge ...


Eur J Med Chem 78: 106-17 (2014)


Article DOI: 10.1016/j.ejmech.2014.03.035
BindingDB Entry DOI: 10.7270/Q2TD9ZVD
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))
BDBM50004240
PNG
(CHEMBL3237456)
Show SMILES CN1c2c(C)n(nc2-c2ccccc2S1(=O)=O)-c1ccc(cc1)-c1nc2ccccc2[nH]1
Show InChI InChI=1S/C24H19N5O2S/c1-15-23-22(18-7-3-6-10-21(18)32(30,31)28(23)2)27-29(15)17-13-11-16(12-14-17)24-25-19-8-4-5-9-20(19)26-24/h3-14H,1-2H3,(H,25,26)
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n/an/a 43n/an/an/an/an/an/a



Government College Women University

Curated by ChEMBL


Assay Description
Inhibition of BuChE in equine serum using butyrylthiocholine chloride as substrate preincubated with enzyme for 10 mins prior to substrate challenge ...


Eur J Med Chem 78: 106-17 (2014)


Article DOI: 10.1016/j.ejmech.2014.03.035
BindingDB Entry DOI: 10.7270/Q2TD9ZVD
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))
BDBM50004239
PNG
(CHEMBL3237455)
Show SMILES CN1c2c(C)n(nc2-c2ccccc2S1(=O)=O)-c1ccc(cc1)-c1nc2cc(Br)ccc2[nH]1
Show InChI InChI=1S/C24H18BrN5O2S/c1-14-23-22(18-5-3-4-6-21(18)33(31,32)29(23)2)28-30(14)17-10-7-15(8-11-17)24-26-19-12-9-16(25)13-20(19)27-24/h3-13H,1-2H3,(H,26,27)
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n/an/a 49n/an/an/an/an/an/a



Government College Women University

Curated by ChEMBL


Assay Description
Inhibition of BuChE in equine serum using butyrylthiocholine chloride as substrate preincubated with enzyme for 10 mins prior to substrate challenge ...


Eur J Med Chem 78: 106-17 (2014)


Article DOI: 10.1016/j.ejmech.2014.03.035
BindingDB Entry DOI: 10.7270/Q2TD9ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Bos taurus)
BDBM50004258
PNG
(CHEMBL3237498)
Show SMILES NS(=O)(=O)c1cccc(NC(=S)NC(=O)c2cccs2)c1
Show InChI InChI=1S/C12H11N3O3S3/c13-21(17,18)9-4-1-3-8(7-9)14-12(19)15-11(16)10-5-2-6-20-10/h1-7H,(H2,13,17,18)(H2,14,15,16,19)
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n/an/a 52n/an/an/an/an/an/a



COMSATS Institute of Information Technology

Curated by ChEMBL


Assay Description
Inhibition of bovine erythrocyte carbonic anhydrase 2 using p-nitrophenyl acetate as substrate preincubated for 10 mins before substrate addition mea...


Eur J Med Chem 78: 140-50 (2014)


Article DOI: 10.1016/j.ejmech.2014.03.023
BindingDB Entry DOI: 10.7270/Q2PN975X
More data for this
Ligand-Target Pair
Carboxylic ester hydrolase


(Equus caballus (Horse))
BDBM173563
PNG
(1-(2-Oxo-2H-chromene-3-carbonyl)-3-(2-methoxypheny...)
Show SMILES COc1ccccc1NC(=S)NC(=O)c1cc2ccccc2oc1=O
Show InChI InChI=1S/C18H14N2O4S/c1-23-15-9-5-3-7-13(15)19-18(25)20-16(21)12-10-11-6-2-4-8-14(11)24-17(12)22/h2-10H,1H3,(H2,19,20,21,25)
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n/an/a 60n/an/an/an/an/an/a



Quaid-I-Azam University



Assay Description
Newly synthesized coumarin thioureas were tested against electric eel AChE and horse serum BChE. The cholinesterase inhibitory activity was measured ...


Bioorg Chem 63: 58-63 (2015)


Article DOI: 10.1016/j.bioorg.2015.09.009
BindingDB Entry DOI: 10.7270/Q2W957Z4
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Rattus norvegicus (rat))
BDBM50283860
PNG
(CHEMBL4169543)
Show SMILES C\C(=N/NC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1)c1ccccc1 |c:6|
Show InChI InChI=1S/C17H15N3O4S/c1-11(12-7-3-2-4-8-12)18-19-17(22)15-16(21)13-9-5-6-10-14(13)25(23,24)20-15/h2-10,20-21H,1H3,(H,19,22)/b18-11+
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n/an/a 110n/an/an/an/an/an/a



Government College University

Curated by ChEMBL


Assay Description
Inhibition of MAO-A in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30...


Eur J Med Chem 143: 1373-1386 (2018)


Article DOI: 10.1016/j.ejmech.2017.10.036
BindingDB Entry DOI: 10.7270/Q21V5HHC
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Rattus norvegicus (rat))
BDBM50283916
PNG
(CHEMBL1782842)
Show SMILES CN1C(C(=O)NN)=C(O)c2ccccc2S1(=O)=O |t:6|
Show InChI InChI=1S/C10H11N3O4S/c1-13-8(10(15)12-11)9(14)6-4-2-3-5-7(6)18(13,16)17/h2-5,14H,11H2,1H3,(H,12,15)
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n/an/a 120n/an/an/an/an/an/a



Government College University

Curated by ChEMBL


Assay Description
Inhibition of MAO-A in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30...


Eur J Med Chem 143: 1373-1386 (2018)


Article DOI: 10.1016/j.ejmech.2017.10.036
BindingDB Entry DOI: 10.7270/Q21V5HHC
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50524779
PNG
(CHEMBL4447079)
Show SMILES Fc1ccc(cc1)S(=O)(=O)Oc1ccc(cc1)-c1ccc2occc2c1
Show InChI InChI=1S/C20H13FO4S/c21-17-4-8-19(9-5-17)26(22,23)25-18-6-1-14(2-7-18)15-3-10-20-16(13-15)11-12-24-20/h1-13H
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n/an/a 140n/an/an/an/an/an/a



University of Sharjah

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-HA-tagged carbonic anhydrase 2 expressed in HEK293T cells using p-nitrophenyl acetate as substrate measured after 3...


Bioorg Med Chem 27: 3889-3901 (2019)


Article DOI: 10.1016/j.bmc.2019.07.026
BindingDB Entry DOI: 10.7270/Q2GX4G0K
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50524773
PNG
(CHEMBL4533978)
Show SMILES CN(C)S(=O)(=O)Oc1ccc(cc1)-c1ccc2occc2c1
Show InChI InChI=1S/C16H15NO4S/c1-17(2)22(18,19)21-15-6-3-12(4-7-15)13-5-8-16-14(11-13)9-10-20-16/h3-11H,1-2H3
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n/an/a 170n/an/an/an/an/an/a



University of Sharjah

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-HA--tagged carbonic anhydrase 12 expressed in HEK293T cells using p-nitrophenyl acetate as substrate measured after...


Bioorg Med Chem 27: 3889-3901 (2019)


Article DOI: 10.1016/j.bmc.2019.07.026
BindingDB Entry DOI: 10.7270/Q2GX4G0K
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50524777
PNG
(CHEMBL4452931)
Show SMILES O=S(=O)(Oc1ccc(cc1)-c1ccc2occc2c1)C1CCCCC1
Show InChI InChI=1S/C20H20O4S/c21-25(22,19-4-2-1-3-5-19)24-18-9-6-15(7-10-18)16-8-11-20-17(14-16)12-13-23-20/h6-14,19H,1-5H2
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n/an/a 170n/an/an/an/an/an/a



University of Sharjah

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-HA--tagged carbonic anhydrase 12 expressed in HEK293T cells using p-nitrophenyl acetate as substrate measured after...


Bioorg Med Chem 27: 3889-3901 (2019)


Article DOI: 10.1016/j.bmc.2019.07.026
BindingDB Entry DOI: 10.7270/Q2GX4G0K
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Rattus norvegicus (rat))
BDBM50283866
PNG
(CHEMBL475017)
Show SMILES OC1=C(NS(=O)(=O)c2ccccc12)C(=O)N\N=C\c1ccc(Cl)cc1 |t:1|
Show InChI InChI=1S/C16H12ClN3O4S/c17-11-7-5-10(6-8-11)9-18-19-16(22)14-15(21)12-3-1-2-4-13(12)25(23,24)20-14/h1-9,20-21H,(H,19,22)/b18-9+
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n/an/a 177n/an/an/an/an/an/a



Government College University

Curated by ChEMBL


Assay Description
Inhibition of MAO-A in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30...


Eur J Med Chem 143: 1373-1386 (2018)


Article DOI: 10.1016/j.ejmech.2017.10.036
BindingDB Entry DOI: 10.7270/Q21V5HHC
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))
BDBM50004250
PNG
(CHEMBL3237473)
Show SMILES CCOC(=O)c1ccc2[nH]c(nc2c1)-c1ccc(cc1)-n1nc-2c(N(C)S(=O)(=O)c3ccccc-23)c1-c1ccccc1
Show InChI InChI=1S/C32H25N5O4S/c1-3-41-32(38)22-15-18-25-26(19-22)34-31(33-25)21-13-16-23(17-14-21)37-29(20-9-5-4-6-10-20)30-28(35-37)24-11-7-8-12-27(24)42(39,40)36(30)2/h4-19H,3H2,1-2H3,(H,33,34)
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n/an/a 180n/an/an/an/an/an/a



Government College Women University

Curated by ChEMBL


Assay Description
Inhibition of BuChE in equine serum using butyrylthiocholine chloride as substrate preincubated with enzyme for 10 mins prior to substrate challenge ...


Eur J Med Chem 78: 106-17 (2014)


Article DOI: 10.1016/j.ejmech.2014.03.035
BindingDB Entry DOI: 10.7270/Q2TD9ZVD
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM218824
PNG
(1,2-Bis(2-octanoylimino-5-(2-methoxy-2-oxoethylide...)
Show SMILES CCCCCCCC(=O)\N=C1/S\C(=C/C(=O)OC)C(=O)N1c1ccccc1N1\C(S\C(=C/C(=O)OC)C1=O)=N\C(=O)CCCCCCC
Show InChI InChI=1S/C34H42N4O8S2/c1-5-7-9-11-13-19-27(39)35-33-37(31(43)25(47-33)21-29(41)45-3)23-17-15-16-18-24(23)38-32(44)26(22-30(42)46-4)48-34(38)36-28(40)20-14-12-10-8-6-2/h15-18,21-22H,5-14,19-20H2,1-4H3/b25-21-,26-22-,35-33-,36-34-
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n/an/a 200n/an/an/an/a7.4n/a



Quaid-i-Azam University



Assay Description
The assay was performed in a polystyrene 96-well plate having flat bottom containing 200 μL of the total reaction mixture. For each assay, mixtu...


Bioorg Chem 70: 17-26 (2017)


Article DOI: 10.1016/j.bioorg.2016.11.004
BindingDB Entry DOI: 10.7270/Q2WM1C7Z
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM218823
PNG
(1,2-Bis(2-pentanoylimino-5-(2-methoxy-2-oxoethylid...)
Show SMILES CCCCC(=O)\N=C1/S\C(=C/C(=O)OC)C(=O)N1c1ccccc1N1\C(S\C(=C/C(=O)OC)C1=O)=N\C(=O)CCCC
Show InChI InChI=1S/C28H30N4O8S2/c1-5-7-13-21(33)29-27-31(25(37)19(41-27)15-23(35)39-3)17-11-9-10-12-18(17)32-26(38)20(16-24(36)40-4)42-28(32)30-22(34)14-8-6-2/h9-12,15-16H,5-8,13-14H2,1-4H3/b19-15-,20-16-,29-27-,30-28-
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n/an/a 210n/an/an/an/a7.4n/a



Quaid-i-Azam University



Assay Description
The assay was performed in a polystyrene 96-well plate having flat bottom containing 200 μL of the total reaction mixture. For each assay, mixtu...


Bioorg Chem 70: 17-26 (2017)


Article DOI: 10.1016/j.bioorg.2016.11.004
BindingDB Entry DOI: 10.7270/Q2WM1C7Z
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Rattus norvegicus (rat))
BDBM50283933
PNG
(CHEMBL4163328)
Show SMILES COC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1 |c:4|
Show InChI InChI=1S/C10H9NO5S/c1-16-10(13)8-9(12)6-4-2-3-5-7(6)17(14,15)11-8/h2-5,11-12H,1H3
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n/an/a 210n/an/an/an/an/an/a



Government College University

Curated by ChEMBL


Assay Description
Inhibition of MAO-B in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30...


Eur J Med Chem 143: 1373-1386 (2018)


Article DOI: 10.1016/j.ejmech.2017.10.036
BindingDB Entry DOI: 10.7270/Q21V5HHC
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 3


(Homo sapiens (Human))
BDBM50510596
PNG
(CHEMBL4573280)
Show SMILES FC(F)(F)c1ccc(cc1)S(=O)(=O)Oc1ccc(NC(=O)C2CCCCCCC2)cc1
Show InChI InChI=1S/C22H24F3NO4S/c23-22(24,25)17-8-14-20(15-9-17)31(28,29)30-19-12-10-18(11-13-19)26-21(27)16-6-4-2-1-3-5-7-16/h8-16H,1-7H2,(H,26,27)
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n/an/a 214n/an/an/an/an/an/a



University of Sharjah

Curated by ChEMBL


Assay Description
Inhibition of human NPP3 expressed in African green monkey COS7 cell membranes pre-incubated for 10 mins before pNP-TMP substrate addition and furthe...


Bioorg Med Chem 27: 2741-2752 (2019)


Article DOI: 10.1016/j.bmc.2019.04.031
BindingDB Entry DOI: 10.7270/Q2Q52SX7
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Bos taurus)
BDBM50004252
PNG
(CHEMBL3237493)
Show SMILES NS(=O)(=O)c1cccc(NC(=S)NC(=O)c2cccc(Cl)c2)c1
Show InChI InChI=1S/C14H12ClN3O3S2/c15-10-4-1-3-9(7-10)13(19)18-14(22)17-11-5-2-6-12(8-11)23(16,20)21/h1-8H,(H2,16,20,21)(H2,17,18,19,22)
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n/an/a 220n/an/an/an/an/an/a



COMSATS Institute of Information Technology

Curated by ChEMBL


Assay Description
Inhibition of bovine erythrocyte carbonic anhydrase 2 using p-nitrophenyl acetate as substrate preincubated for 10 mins before substrate addition mea...


Eur J Med Chem 78: 140-50 (2014)


Article DOI: 10.1016/j.ejmech.2014.03.023
BindingDB Entry DOI: 10.7270/Q2PN975X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM173571
PNG
(1-(2-Oxo-2H-chromene-3-carbonyl)-3-(2-nitrophenyl)...)
Show SMILES [O-][N+](=O)c1ccccc1NC(=S)NC(=O)c1cc2ccccc2oc1=O
Show InChI InChI=1S/C17H11N3O5S/c21-15(11-9-10-5-1-4-8-14(10)25-16(11)22)19-17(26)18-12-6-2-3-7-13(12)20(23)24/h1-9H,(H2,18,19,21,26)
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n/an/a 230n/an/an/an/an/an/a



Quaid-I-Azam University



Assay Description
Newly synthesized coumarin thioureas were tested against electric eel AChE and horse serum BChE. The cholinesterase inhibitory activity was measured ...


Bioorg Chem 63: 58-63 (2015)


Article DOI: 10.1016/j.bioorg.2015.09.009
BindingDB Entry DOI: 10.7270/Q2W957Z4
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 3


(Homo sapiens (Human))
BDBM50504119
PNG
(CHEMBL4540180)
Show SMILES FC(F)(F)c1ccc(cc1)S(=O)(=O)Oc1ccc(cc1)-c1sc2cc(OS(=O)(=O)c3ccc(cc3)C(F)(F)F)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C42H33F6NO8S3/c43-41(44,45)29-8-17-34(18-9-29)59(51,52)56-32-14-6-28(7-15-32)40-38(39(50)27-4-12-31(13-5-27)55-25-24-49-22-2-1-3-23-49)36-21-16-33(26-37(36)58-40)57-60(53,54)35-19-10-30(11-20-35)42(46,47)48/h4-21,26H,1-3,22-25H2
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n/an/a 230n/an/an/an/an/an/a



University of Sharjah

Curated by ChEMBL


Assay Description
Inhibition of human NPP3 expressed in COS-7 cell membranes assessed as reduction in p-nitrophenol production using pNP-TMP as substrate preincubated ...


Eur J Med Chem 181: (2019)


Article DOI: 10.1016/j.ejmech.2019.07.063
BindingDB Entry DOI: 10.7270/Q2B85CD9
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Rattus norvegicus (rat))
BDBM50283915
PNG
(CHEMBL4167042)
Show SMILES COc1ccc(\C=N\NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2Cc2ccccc2)cc1 |c:11|
Show InChI InChI=1S/C24H21N3O5S/c1-32-19-13-11-17(12-14-19)15-25-26-24(29)22-23(28)20-9-5-6-10-21(20)33(30,31)27(22)16-18-7-3-2-4-8-18/h2-15,28H,16H2,1H3,(H,26,29)/b25-15+
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n/an/a 240n/an/an/an/an/an/a



Government College University

Curated by ChEMBL


Assay Description
Inhibition of MAO-A in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30...


Eur J Med Chem 143: 1373-1386 (2018)


Article DOI: 10.1016/j.ejmech.2017.10.036
BindingDB Entry DOI: 10.7270/Q21V5HHC
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50524780
PNG
(CHEMBL4540118)
Show SMILES O=S(=O)(Oc1ccc(cc1)-c1ccc2sccc2c1)c1ccccc1
Show InChI InChI=1S/C20H14O3S2/c21-25(22,19-4-2-1-3-5-19)23-18-9-6-15(7-10-18)16-8-11-20-17(14-16)12-13-24-20/h1-14H
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n/an/a 250n/an/an/an/an/an/a



University of Sharjah

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-HA--tagged carbonic anhydrase 12 expressed in HEK293T cells using p-nitrophenyl acetate as substrate measured after...


Bioorg Med Chem 27: 3889-3901 (2019)


Article DOI: 10.1016/j.bmc.2019.07.026
BindingDB Entry DOI: 10.7270/Q2GX4G0K
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 3


(Homo sapiens (Human))
BDBM50510619
PNG
(CHEMBL4585698)
Show SMILES Fc1ccc(cc1)S(=O)(=O)Oc1ccc(NC(=O)C2CCCCC2)cc1
Show InChI InChI=1S/C19H20FNO4S/c20-15-6-12-18(13-7-15)26(23,24)25-17-10-8-16(9-11-17)21-19(22)14-4-2-1-3-5-14/h6-14H,1-5H2,(H,21,22)
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n/an/a 254n/an/an/an/an/an/a



University of Sharjah

Curated by ChEMBL


Assay Description
Inhibition of human NPP3 expressed in African green monkey COS7 cell membranes pre-incubated for 10 mins before pNP-TMP substrate addition and furthe...


Bioorg Med Chem 27: 2741-2752 (2019)


Article DOI: 10.1016/j.bmc.2019.04.031
BindingDB Entry DOI: 10.7270/Q2Q52SX7
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 3


(Homo sapiens (Human))
BDBM50510594
PNG
(CHEMBL4451311)
Show SMILES Cc1ccc(cc1)S(=O)(=O)Oc1ccc(NC(=O)C2CCCCCC2)cc1
Show InChI InChI=1S/C21H25NO4S/c1-16-8-14-20(15-9-16)27(24,25)26-19-12-10-18(11-13-19)22-21(23)17-6-4-2-3-5-7-17/h8-15,17H,2-7H2,1H3,(H,22,23)
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n/an/a 255n/an/an/an/an/an/a



University of Sharjah

Curated by ChEMBL


Assay Description
Inhibition of human NPP3 expressed in African green monkey COS7 cell membranes pre-incubated for 10 mins before pNP-TMP substrate addition and furthe...


Bioorg Med Chem 27: 2741-2752 (2019)


Article DOI: 10.1016/j.bmc.2019.04.031
BindingDB Entry DOI: 10.7270/Q2Q52SX7
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50524779
PNG
(CHEMBL4447079)
Show SMILES Fc1ccc(cc1)S(=O)(=O)Oc1ccc(cc1)-c1ccc2occc2c1
Show InChI InChI=1S/C20H13FO4S/c21-17-4-8-19(9-5-17)26(22,23)25-18-6-1-14(2-7-18)15-3-10-20-16(13-15)11-12-24-20/h1-13H
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n/an/a 270n/an/an/an/an/an/a



University of Sharjah

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-HA--tagged carbonic anhydrase 12 expressed in HEK293T cells using p-nitrophenyl acetate as substrate measured after...


Bioorg Med Chem 27: 3889-3901 (2019)


Article DOI: 10.1016/j.bmc.2019.07.026
BindingDB Entry DOI: 10.7270/Q2GX4G0K
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Rattus norvegicus (rat))
BDBM50283855
PNG
(CHEMBL4167829)
Show SMILES COC(=O)CN1C(=O)c2ccccc2S1(=O)=O
Show InChI InChI=1S/C10H9NO5S/c1-16-9(12)6-11-10(13)7-4-2-3-5-8(7)17(11,14)15/h2-5H,6H2,1H3
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n/an/a 270n/an/an/an/an/an/a



Government College University

Curated by ChEMBL


Assay Description
Inhibition of MAO-B in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30...


Eur J Med Chem 143: 1373-1386 (2018)


Article DOI: 10.1016/j.ejmech.2017.10.036
BindingDB Entry DOI: 10.7270/Q21V5HHC
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))
BDBM50004242
PNG
(CHEMBL3237457)
Show SMILES CN1c2c(C)n(nc2-c2ccccc2S1(=O)=O)-c1ccc(cc1)-c1nc2cc(C)c(C)cc2[nH]1
Show InChI InChI=1S/C26H23N5O2S/c1-15-13-21-22(14-16(15)2)28-26(27-21)18-9-11-19(12-10-18)31-17(3)25-24(29-31)20-7-5-6-8-23(20)34(32,33)30(25)4/h5-14H,1-4H3,(H,27,28)
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n/an/a 273n/an/an/an/an/an/a



Government College Women University

Curated by ChEMBL


Assay Description
Inhibition of BuChE in equine serum using butyrylthiocholine chloride as substrate preincubated with enzyme for 10 mins prior to substrate challenge ...


Eur J Med Chem 78: 106-17 (2014)


Article DOI: 10.1016/j.ejmech.2014.03.035
BindingDB Entry DOI: 10.7270/Q2TD9ZVD
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Rattus norvegicus (rat))
BDBM50283915
PNG
(CHEMBL4167042)
Show SMILES COc1ccc(\C=N\NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2Cc2ccccc2)cc1 |c:11|
Show InChI InChI=1S/C24H21N3O5S/c1-32-19-13-11-17(12-14-19)15-25-26-24(29)22-23(28)20-9-5-6-10-21(20)33(30,31)27(22)16-18-7-3-2-4-8-18/h2-15,28H,16H2,1H3,(H,26,29)/b25-15+
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n/an/a 290n/an/an/an/an/an/a



Government College University

Curated by ChEMBL


Assay Description
Inhibition of MAO-B in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30...


Eur J Med Chem 143: 1373-1386 (2018)


Article DOI: 10.1016/j.ejmech.2017.10.036
BindingDB Entry DOI: 10.7270/Q21V5HHC
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50003958
PNG
(CHEMBL3236084)
Show SMILES COc1cc(NC(=O)\C=C\c2ccccc2OCc2ccccc2)cc(OC)c1OC
Show InChI InChI=1S/C25H25NO5/c1-28-22-15-20(16-23(29-2)25(22)30-3)26-24(27)14-13-19-11-7-8-12-21(19)31-17-18-9-5-4-6-10-18/h4-16H,17H2,1-3H3,(H,26,27)/b14-13+
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n/an/a 290n/an/an/an/an/an/a



Quaid-I-Azam University

Curated by ChEMBL


Assay Description
Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after ...


Eur J Med Chem 78: 43-53 (2014)


Article DOI: 10.1016/j.ejmech.2014.03.015
BindingDB Entry DOI: 10.7270/Q2KW5HKK
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50504116
PNG
(CHEMBL4473374)
Show SMILES CC(C)(C)c1ccc(cc1)S(=O)(=O)Oc1ccc(cc1)-c1sc2cc(OS(=O)(=O)c3ccc(cc3)C(C)(C)C)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C48H51NO8S3/c1-47(2,3)35-14-23-40(24-15-35)59(51,52)56-38-20-12-34(13-21-38)46-44(45(50)33-10-18-37(19-11-33)55-31-30-49-28-8-7-9-29-49)42-27-22-39(32-43(42)58-46)57-60(53,54)41-25-16-36(17-26-41)48(4,5)6/h10-27,32H,7-9,28-31H2,1-6H3
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n/an/a 290n/an/an/an/an/an/a



University of Sharjah

Curated by ChEMBL


Assay Description
Inhibition of human NPP1 expressed in COS-7 cell membranes assessed as reduction in p-nitrophenol production using pNP-TMP as substrate preincubated ...


Eur J Med Chem 181: (2019)


Article DOI: 10.1016/j.ejmech.2019.07.063
BindingDB Entry DOI: 10.7270/Q2B85CD9
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Rattus norvegicus (rat))
BDBM50283851
PNG
(CHEMBL4167325)
Show SMILES COC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1Cc1ccccc1 |c:4|
Show InChI InChI=1S/C17H15NO5S/c1-23-17(20)15-16(19)13-9-5-6-10-14(13)24(21,22)18(15)11-12-7-3-2-4-8-12/h2-10,19H,11H2,1H3
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n/an/a 290n/an/an/an/an/an/a



Government College University

Curated by ChEMBL


Assay Description
Inhibition of MAO-B in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30...


Eur J Med Chem 143: 1373-1386 (2018)


Article DOI: 10.1016/j.ejmech.2017.10.036
BindingDB Entry DOI: 10.7270/Q21V5HHC
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Rattus norvegicus (rat))
BDBM50283866
PNG
(CHEMBL475017)
Show SMILES OC1=C(NS(=O)(=O)c2ccccc12)C(=O)N\N=C\c1ccc(Cl)cc1 |t:1|
Show InChI InChI=1S/C16H12ClN3O4S/c17-11-7-5-10(6-8-11)9-18-19-16(22)14-15(21)12-3-1-2-4-13(12)25(23,24)20-14/h1-9,20-21H,(H,19,22)/b18-9+
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n/an/a 310n/an/an/an/an/an/a



Government College University

Curated by ChEMBL


Assay Description
Inhibition of MAO-B in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30...


Eur J Med Chem 143: 1373-1386 (2018)


Article DOI: 10.1016/j.ejmech.2017.10.036
BindingDB Entry DOI: 10.7270/Q21V5HHC
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50524768
PNG
(CHEMBL4469527)
Show SMILES CCCS(=O)(=O)Oc1ccc(cc1)-c1ccc2sccc2c1
Show InChI InChI=1S/C17H16O3S2/c1-2-11-22(18,19)20-16-6-3-13(4-7-16)14-5-8-17-15(12-14)9-10-21-17/h3-10,12H,2,11H2,1H3
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n/an/a 310n/an/an/an/an/an/a



University of Sharjah

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-HA--tagged carbonic anhydrase 12 expressed in HEK293T cells using p-nitrophenyl acetate as substrate measured after...


Bioorg Med Chem 27: 3889-3901 (2019)


Article DOI: 10.1016/j.bmc.2019.07.026
BindingDB Entry DOI: 10.7270/Q2GX4G0K
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50524768
PNG
(CHEMBL4469527)
Show SMILES CCCS(=O)(=O)Oc1ccc(cc1)-c1ccc2sccc2c1
Show InChI InChI=1S/C17H16O3S2/c1-2-11-22(18,19)20-16-6-3-13(4-7-16)14-5-8-17-15(12-14)9-10-21-17/h3-10,12H,2,11H2,1H3
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n/an/a 310n/an/an/an/an/an/a



University of Sharjah

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-HA-tagged carbonic anhydrase 2 expressed in HEK293T cells using p-nitrophenyl acetate as substrate measured after 3...


Bioorg Med Chem 27: 3889-3901 (2019)


Article DOI: 10.1016/j.bmc.2019.07.026
BindingDB Entry DOI: 10.7270/Q2GX4G0K
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Rattus norvegicus (rat))
BDBM50283853
PNG
(CHEMBL4172849)
Show SMILES CCOc1ccc(\C=N\NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)cc1 |c:12|
Show InChI InChI=1S/C19H19N3O5S/c1-3-27-14-10-8-13(9-11-14)12-20-21-19(24)17-18(23)15-6-4-5-7-16(15)28(25,26)22(17)2/h4-12,23H,3H2,1-2H3,(H,21,24)/b20-12+
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n/an/a 320n/an/an/an/an/an/a



Government College University

Curated by ChEMBL


Assay Description
Inhibition of MAO-A in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30...


Eur J Med Chem 143: 1373-1386 (2018)


Article DOI: 10.1016/j.ejmech.2017.10.036
BindingDB Entry DOI: 10.7270/Q21V5HHC
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM218822
PNG
(1,2-Bis(2-butanoylimino-5-(2-methoxy-2-oxoethylide...)
Show SMILES CCCC(=O)\N=C1/S\C(=C/C(=O)OC)C(=O)N1c1ccccc1N1\C(S\C(=C/C(=O)OC)C1=O)=N\C(=O)CCC
Show InChI InChI=1S/C26H26N4O8S2/c1-5-9-19(31)27-25-29(23(35)17(39-25)13-21(33)37-3)15-11-7-8-12-16(15)30-24(36)18(14-22(34)38-4)40-26(30)28-20(32)10-6-2/h7-8,11-14H,5-6,9-10H2,1-4H3/b17-13-,18-14-,27-25-,28-26-
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n/an/a 330n/an/an/an/a7.4n/a



Quaid-i-Azam University



Assay Description
The assay was performed in a polystyrene 96-well plate having flat bottom containing 200 μL of the total reaction mixture. For each assay, mixtu...


Bioorg Chem 70: 17-26 (2017)


Article DOI: 10.1016/j.bioorg.2016.11.004
BindingDB Entry DOI: 10.7270/Q2WM1C7Z
More data for this
Ligand-Target Pair
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