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Compile Data Set for Download or QSAR

Found 136 hits with Last Name = 'ali' and Initial = 'mr'   
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
Dual specificity protein phosphatase 5 [180-384]


(Homo sapiens (Human))
BDBM50336799
PNG
(5,5',5''-[1,3,6-naphthalenetriyltris(sulfonylimino...)
Show SMILES Cc1ccc(cc1NC(=O)c1cccc(NC(=O)Nc2cccc(c2)C(=O)Nc2cc(ccc2C)C(=O)Nc2ccc(c3cc(cc(c23)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O)c1)C(=O)Nc1ccc(c2cc(cc(c12)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O
Show InChI InChI=1S/C51H40N6O23S6/c1-25-9-11-29(49(60)54-37-13-15-41(83(69,70)71)35-21-33(81(63,64)65)23-43(45(35)37)85(75,76)77)19-39(25)56-47(58)27-5-3-7-31(17-27)52-51(62)53-32-8-4-6-28(18-32)48(59)57-40-20-30(12-10-26(40)2)50(61)55-38-14-16-42(84(72,73)74)36-22-34(82(66,67)68)24-44(46(36)38)86(78,79)80/h3-24H,1-2H3,(H,54,60)(H,55,61)(H,56,58)(H,57,59)(H2,52,53,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)
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25 -43.4 4.40E+4n/an/an/an/an/a25



Texas Wesleyan University



Assay Description
For the 96-well plate validation assay, sodium orthovanadate (Sigma Aldrich) was utilized as a positive control for inhibition [Swarup et al., Bioche...


BMC Biochem 16: 19 (2015)


Article DOI: 10.1186/s12858-015-0048-3
BindingDB Entry DOI: 10.7270/Q26972FW
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50406864
PNG
(CHEMBL4161244)
Show SMILES COc1ccc(cc1OC)-c1cc2ccc(OCCCn3cc(CNC(=O)CCCCC4CCSS4)nn3)cc2oc1=O
Show InChI InChI=1S/C31H36N4O6S2/c1-38-27-11-9-21(17-29(27)39-2)26-16-22-8-10-24(18-28(22)41-31(26)37)40-14-5-13-35-20-23(33-34-35)19-32-30(36)7-4-3-6-25-12-15-42-43-25/h8-11,16-18,20,25H,3-7,12-15,19H2,1-2H3,(H,32,36)
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6.91E+3n/an/an/an/an/an/an/an/a



Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Non-competitive inhibition of electric eel AChE using varying levels of acetylthiocholine iodide as substrate pretreated for 5 mins followed by subst...


Eur J Med Chem 152: 600-614 (2018)


Article DOI: 10.1016/j.ejmech.2018.04.058
BindingDB Entry DOI: 10.7270/Q2WW7M8B
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM50065646
PNG
(CHEMBL3087181)
Show SMILES O=C(N1CCC(CC1)C(c1ccc2OCOc2c1)c1ccc2OCOc2c1)n1cncn1
Show InChI InChI=1S/C23H22N4O5/c28-23(27-12-24-11-25-27)26-7-5-15(6-8-26)22(16-1-3-18-20(9-16)31-13-29-18)17-2-4-19-21(10-17)32-14-30-19/h1-4,9-12,15,22H,5-8,13-14H2
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n/an/a<0.400n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human MAGL


Citation and Details

Article DOI: 10.1016/j.ejmech.2016.05.038
BindingDB Entry DOI: 10.7270/Q28056BZ
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM50242634
PNG
(5-((biphenyl-4-yl)methyl)-N,N-dimethyl-2H-tetrazol...)
Show SMILES CN(C)C(=O)n1nnc(Cc2ccc(cc2)-c2ccccc2)n1
Show InChI InChI=1S/C17H17N5O/c1-21(2)17(23)22-19-16(18-20-22)12-13-8-10-15(11-9-13)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3
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n/an/a 0.900n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of MAGL (unknown origin)


Citation and Details

Article DOI: 10.1016/j.ejmech.2016.05.038
BindingDB Entry DOI: 10.7270/Q28056BZ
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM179929
PNG
(US9133148, 1a)
Show SMILES OC(C1CCN(CC1)C(=O)OC(C(F)(F)F)C(F)(F)F)(c1ccc2OCOc2c1)c1ccc2OCOc2c1
Show InChI InChI=1S/C24H21F6NO7/c25-23(26,27)20(24(28,29)30)38-21(32)31-7-5-13(6-8-31)22(33,14-1-3-16-18(9-14)36-11-34-16)15-2-4-17-19(10-15)37-12-35-17/h1-4,9-10,13,20,33H,5-8,11-12H2
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n/an/a 5.90n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human MAGL transfected in human HEK293T cells assessed as reduction in ABPP binding by competitive binding assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2016.05.038
BindingDB Entry DOI: 10.7270/Q28056BZ
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM60622
PNG
(BDBM50300355 | US11753371, Compound JZL-184 | US91...)
Show SMILES OC(C1CCN(CC1)C(=O)Oc1ccc(cc1)[N+]([O-])=O)(c1ccc2OCOc2c1)c1ccc2OCOc2c1
Show InChI InChI=1S/C27H24N2O9/c30-26(38-21-5-3-20(4-6-21)29(32)33)28-11-9-17(10-12-28)27(31,18-1-7-22-24(13-18)36-15-34-22)19-2-8-23-25(14-19)37-16-35-23/h1-8,13-14,17,31H,9-12,15-16H2
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n/an/a 6n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of MAGL (unknown origin)


Citation and Details

Article DOI: 10.1016/j.ejmech.2016.05.038
BindingDB Entry DOI: 10.7270/Q28056BZ
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM50563791
PNG
(CHEMBL4778803)
Show SMILES Fc1ccc(NCC(=O)Nc2ccc(cc2)-c2nc3ccccc3s2)cc1Cl
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n/an/a 6.5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human MAGL using 4-Nitrophenylacetate as substrate


Citation and Details

Article DOI: 10.1016/j.ejmech.2016.05.038
BindingDB Entry DOI: 10.7270/Q28056BZ
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM50563794
PNG
(CHEMBL4793668)
Show SMILES Fc1ccc(NCC(=O)Nc2ccc(cc2)-c2nc3ccccc3s2)cc1
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n/an/a 8n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human MAGL using 4-Nitrophenylacetate as substrate


Citation and Details

Article DOI: 10.1016/j.ejmech.2016.05.038
BindingDB Entry DOI: 10.7270/Q28056BZ
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM50563792
PNG
(CHEMBL4788586)
Show SMILES Clc1cccc(Cl)c1NCC(=O)Nc1ccc(cc1)-c1nc2ccccc2s1
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n/an/a 8n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human MAGL using 4-Nitrophenylacetate as substrate


Citation and Details

Article DOI: 10.1016/j.ejmech.2016.05.038
BindingDB Entry DOI: 10.7270/Q28056BZ
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM50563793
PNG
(CHEMBL4793997)
Show SMILES Clc1ccc(NCC(=O)Nc2ccc(cc2)-c2nc3ccccc3s2)cc1
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n/an/a 9n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human MAGL using 4-Nitrophenylacetate as substrate


Citation and Details

Article DOI: 10.1016/j.ejmech.2016.05.038
BindingDB Entry DOI: 10.7270/Q28056BZ
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM50563790
PNG
(CHEMBL4780294)
Show SMILES Brc1ccc(NCC(=O)Nc2ccc(cc2)-c2nc3ccccc3s2)cc1
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n/an/a 9n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human MAGL using 4-Nitrophenylacetate as substrate


Citation and Details

Article DOI: 10.1016/j.ejmech.2016.05.038
BindingDB Entry DOI: 10.7270/Q28056BZ
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM50563801
PNG
(CHEMBL4779678)
Show SMILES Cc1cc(C)n(CC(=O)Nc2ccc(cc2)-c2nc3ccccc3s2)n1
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n/an/a 16n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human MAGL using 4-Nitrophenylacetate as substrate


Citation and Details

Article DOI: 10.1016/j.ejmech.2016.05.038
BindingDB Entry DOI: 10.7270/Q28056BZ
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM50563802
PNG
(CHEMBL4793265)
Show SMILES O=C(Cn1cncn1)Nc1ccc(cc1)-c1nc2ccccc2s1
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n/an/a 17n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human MAGL using 4-Nitrophenylacetate as substrate


Citation and Details

Article DOI: 10.1016/j.ejmech.2016.05.038
BindingDB Entry DOI: 10.7270/Q28056BZ
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 20n/an/an/an/an/an/a



Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition by Ellman's method


Eur J Med Chem 152: 600-614 (2018)


Article DOI: 10.1016/j.ejmech.2018.04.058
BindingDB Entry DOI: 10.7270/Q2WW7M8B
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM50414921
PNG
(CHEMBL570812)
Show SMILES COc1nn(-c2ccc(NC(=O)OCc3ccccc3)c(C)c2)c(=O)o1
Show InChI InChI=1S/C18H17N3O5/c1-12-10-14(21-18(23)26-17(20-21)24-2)8-9-15(12)19-16(22)25-11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,19,22)
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n/an/a 20n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of MAGL (unknown origin)


Citation and Details

Article DOI: 10.1016/j.ejmech.2016.05.038
BindingDB Entry DOI: 10.7270/Q28056BZ
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM50563803
PNG
(CHEMBL4797565)
Show SMILES O=C(Cn1ccnc1)Nc1ccc(cc1)-c1nc2ccccc2s1
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n/an/a 22n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human MAGL using 4-Nitrophenylacetate as substrate


Citation and Details

Article DOI: 10.1016/j.ejmech.2016.05.038
BindingDB Entry DOI: 10.7270/Q28056BZ
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Bos taurus (Bovine))
BDBM50320491
PNG
(2-(3-CYANO-4-ISOBUTOXY-PHENYL)-4-METHYL-5-THIAZOLE...)
Show SMILES CC(C)COc1ccc(cc1C#N)-c1nc(C)c(s1)C(O)=O
Show InChI InChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20)
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n/an/a 30n/an/an/an/a7.4n/a



Jamia Hamdard



Assay Description
Xanthine oxidase (XO) assay of 2-(benzylamino)-4-methyl-1,3-thiazole-5-carboxylic acid derivatives 5a-p was evaluated using Bovine milk XO (grade 1, ...


Chem Biol Drug Des 87: 508-16 (2016)


Article DOI: 10.1111/cbdd.12686
BindingDB Entry DOI: 10.7270/Q24F1PHQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Monoglyceride lipase


(Homo sapiens (Human))
BDBM50563795
PNG
(CHEMBL4786239)
Show SMILES O=C(CNc1ccccc1)Nc1ccc(cc1)-c1nc2ccccc2s1
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n/an/a 68n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human MAGL using 4-Nitrophenylacetate as substrate


Citation and Details

Article DOI: 10.1016/j.ejmech.2016.05.038
BindingDB Entry DOI: 10.7270/Q28056BZ
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM50563785
PNG
(CHEMBL4792393)
Show SMILES NS(=O)(=O)c1ccc(NCC(=O)Nc2ccc(cc2)-c2nc3ccccc3s2)cc1
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n/an/a 74n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human MAGL using 4-Nitrophenylacetate as substrate


Citation and Details

Article DOI: 10.1016/j.ejmech.2016.05.038
BindingDB Entry DOI: 10.7270/Q28056BZ
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM50432829
PNG
(CHEMBL2171700)
Show SMILES COc1nn(-c2ccc(Oc3ccccc3)cc2)c(=O)o1
Show InChI InChI=1S/C15H12N2O4/c1-19-14-16-17(15(18)21-14)11-7-9-13(10-8-11)20-12-5-3-2-4-6-12/h2-10H,1H3
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n/an/a 78n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of MAGL (unknown origin)


Citation and Details

Article DOI: 10.1016/j.ejmech.2016.05.038
BindingDB Entry DOI: 10.7270/Q28056BZ
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM50563809
PNG
(CHEMBL4794817)
Show SMILES O=C(Cn1cnc2ccccc12)Nc1ccc(cc1)-c1nc2ccccc2s1
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n/an/a 117n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human MAGL using 4-Nitrophenylacetate as substrate


Citation and Details

Article DOI: 10.1016/j.ejmech.2016.05.038
BindingDB Entry DOI: 10.7270/Q28056BZ
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM50563797
PNG
(CHEMBL4777523)
Show SMILES O=C(CNC1CCCCC1)Nc1ccc(cc1)-c1nc2ccccc2s1
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n/an/a 151n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human MAGL using 4-Nitrophenylacetate as substrate


Citation and Details

Article DOI: 10.1016/j.ejmech.2016.05.038
BindingDB Entry DOI: 10.7270/Q28056BZ
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM50563808
PNG
(CHEMBL4793077)
Show SMILES O=C(Cn1ccc2ccccc12)Nc1ccc(cc1)-c1nc2ccccc2s1
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n/an/a 196n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human MAGL using 4-Nitrophenylacetate as substrate


Citation and Details

Article DOI: 10.1016/j.ejmech.2016.05.038
BindingDB Entry DOI: 10.7270/Q28056BZ
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM50563796
PNG
(CHEMBL4780477)
Show SMILES O=C(CNCc1ccccc1)Nc1ccc(cc1)-c1nc2ccccc2s1
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n/an/a 242n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human MAGL using 4-Nitrophenylacetate as substrate


Citation and Details

Article DOI: 10.1016/j.ejmech.2016.05.038
BindingDB Entry DOI: 10.7270/Q28056BZ
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM50563800
PNG
(CHEMBL4776276)
Show SMILES O=C(CN1CCCCC1)Nc1ccc(cc1)-c1nc2ccccc2s1
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n/an/a 282n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human MAGL using 4-Nitrophenylacetate as substrate


Citation and Details

Article DOI: 10.1016/j.ejmech.2016.05.038
BindingDB Entry DOI: 10.7270/Q28056BZ
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM50414921
PNG
(CHEMBL570812)
Show SMILES COc1nn(-c2ccc(NC(=O)OCc3ccccc3)c(C)c2)c(=O)o1
Show InChI InChI=1S/C18H17N3O5/c1-12-10-14(21-18(23)26-17(20-21)24-2)8-9-15(12)19-16(22)25-11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,19,22)
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n/an/a 424n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human MAGL using 4-Nitrophenylacetate as substrate


Citation and Details

Article DOI: 10.1016/j.ejmech.2016.05.038
BindingDB Entry DOI: 10.7270/Q28056BZ
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM50563799
PNG
(CHEMBL4785038)
Show SMILES O=C(CN1CCOCC1)Nc1ccc(cc1)-c1nc2ccccc2s1
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TBA

Assay Description
Inhibition of human MAGL using 4-Nitrophenylacetate as substrate


Citation and Details

Article DOI: 10.1016/j.ejmech.2016.05.038
BindingDB Entry DOI: 10.7270/Q28056BZ
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM50563798
PNG
(CHEMBL4800406)
Show SMILES CN1CCN(CC(=O)Nc2ccc(cc2)-c2nc3ccccc3s2)CC1
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TBA

Assay Description
Inhibition of human MAGL using 4-Nitrophenylacetate as substrate


Citation and Details

Article DOI: 10.1016/j.ejmech.2016.05.038
BindingDB Entry DOI: 10.7270/Q28056BZ
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11


(Homo sapiens (Human))
BDBM231697
PNG
(RR601)
Show SMILES Oc1cc(cc2c(cccc12)\N=N\c1cccc2c(O)cc(cc12)S(O)(=O)=O)S(O)(=O)=O
Show InChI InChI=1S/C20H14N2O8S2/c23-19-9-11(31(25,26)27)7-15-13(19)3-1-5-17(15)21-22-18-6-2-4-14-16(18)8-12(10-20(14)24)32(28,29)30/h1-10,23-24H,(H,25,26,27)(H,28,29,30)/b22-21+
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n/an/a 1.10E+3n/an/an/an/a7.025



Concordia University of Wisconsin



Assay Description
Assays with and without inhibitor were performed in Corning 96-well clear bottom plates having a nonbinding surface, with a total assay volume of 200...


BMC Biochem 18: 10 (2017)


Article DOI: 10.1186/s12858-017-0083-3
BindingDB Entry DOI: 10.7270/Q2JW8CSF
More data for this
Ligand-Target Pair
Dual specificity protein phosphatase 5


(Homo sapiens (Human))
BDBM231694
PNG
(1-Amin-5-Naphthol-7-Sulfonic acid | NCI2602 | RR53...)
Show SMILES Nc1cccc2c(O)cc(cc12)S(O)(=O)=O
Show InChI InChI=1S/C10H9NO4S/c11-9-3-1-2-7-8(9)4-6(5-10(7)12)16(13,14)15/h1-5,12H,11H2,(H,13,14,15)
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n/an/a 1.70E+3n/an/an/an/an/an/a



Concordia University of Wisconsin



Assay Description
This assay was done with full-length protein (containing both domains), andusing pERK as substrate.


BMC Biochem 18: 10 (2017)


Article DOI: 10.1186/s12858-017-0083-3
BindingDB Entry DOI: 10.7270/Q2JW8CSF
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM231697
PNG
(RR601)
Show SMILES Oc1cc(cc2c(cccc12)\N=N\c1cccc2c(O)cc(cc12)S(O)(=O)=O)S(O)(=O)=O
Show InChI InChI=1S/C20H14N2O8S2/c23-19-9-11(31(25,26)27)7-15-13(19)3-1-5-17(15)21-22-18-6-2-4-14-16(18)8-12(10-20(14)24)32(28,29)30/h1-10,23-24H,(H,25,26,27)(H,28,29,30)/b22-21+
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n/an/a 2.10E+3n/an/an/an/a7.025



Concordia University of Wisconsin



Assay Description
Assays with and without inhibitor were performed in Corning 96-well clear bottom plates having a nonbinding surface, with a total assay volume of 200...


BMC Biochem 18: 10 (2017)


Article DOI: 10.1186/s12858-017-0083-3
BindingDB Entry DOI: 10.7270/Q2JW8CSF
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM50563788
PNG
(CHEMBL4798413)
Show SMILES Cc1ccc(NCC(=O)Nc2ccc(cc2)-c2nc3ccccc3s2)cc1
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n/an/a 3.00E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human MAGL using 4-Nitrophenylacetate as substrate


Citation and Details

Article DOI: 10.1016/j.ejmech.2016.05.038
BindingDB Entry DOI: 10.7270/Q28056BZ
More data for this
Ligand-Target Pair
Dual specificity protein phosphatase 5


(Homo sapiens (Human))
BDBM231694
PNG
(1-Amin-5-Naphthol-7-Sulfonic acid | NCI2602 | RR53...)
Show SMILES Nc1cccc2c(O)cc(cc12)S(O)(=O)=O
Show InChI InChI=1S/C10H9NO4S/c11-9-3-1-2-7-8(9)4-6(5-10(7)12)16(13,14)15/h1-5,12H,11H2,(H,13,14,15)
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n/an/a 3.30E+3n/an/an/an/a7.525



Concordia University of Wisconsin



Assay Description
Upon the addition of 4 μL of these respective inhibitor stock solutions to the assay buffer, the resulting range in assay inhibitor concentratio...


BMC Biochem 18: 10 (2017)


Article DOI: 10.1186/s12858-017-0083-3
BindingDB Entry DOI: 10.7270/Q2JW8CSF
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))
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 3.40E+3n/an/an/an/an/an/a



Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition by Ellman's method


Eur J Med Chem 152: 600-614 (2018)


Article DOI: 10.1016/j.ejmech.2018.04.058
BindingDB Entry DOI: 10.7270/Q2WW7M8B
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Bos taurus (Bovine))
BDBM178040
PNG
(4-methyl-2-{[(2-methylphenyl)methyl]amino}-1,3-thi...)
Show SMILES Cc1nc(NCc2ccccc2C)sc1C(O)=O
Show InChI InChI=1S/C13H14N2O2S/c1-8-5-3-4-6-10(8)7-14-13-15-9(2)11(18-13)12(16)17/h3-6H,7H2,1-2H3,(H,14,15)(H,16,17)
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n/an/a 3.60E+3n/an/an/an/a7.4n/a



Jamia Hamdard



Assay Description
Xanthine oxidase (XO) assay of 2-(benzylamino)-4-methyl-1,3-thiazole-5-carboxylic acid derivatives 5a-p was evaluated using Bovine milk XO (grade 1, ...


Chem Biol Drug Des 87: 508-16 (2016)


Article DOI: 10.1111/cbdd.12686
BindingDB Entry DOI: 10.7270/Q24F1PHQ
More data for this
Ligand-Target Pair
Dual specificity protein phosphatase 5


(Homo sapiens (Human))
BDBM231697
PNG
(RR601)
Show SMILES Oc1cc(cc2c(cccc12)\N=N\c1cccc2c(O)cc(cc12)S(O)(=O)=O)S(O)(=O)=O
Show InChI InChI=1S/C20H14N2O8S2/c23-19-9-11(31(25,26)27)7-15-13(19)3-1-5-17(15)21-22-18-6-2-4-14-16(18)8-12(10-20(14)24)32(28,29)30/h1-10,23-24H,(H,25,26,27)(H,28,29,30)/b22-21+
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n/an/a 4.80E+3n/an/an/an/an/an/a



Concordia University of Wisconsin



Assay Description
This assay was done with full-length protein (containing both domains), andusing pERK as substrate.


BMC Biochem 18: 10 (2017)


Article DOI: 10.1186/s12858-017-0083-3
BindingDB Entry DOI: 10.7270/Q2JW8CSF
More data for this
Ligand-Target Pair
Dual specificity protein phosphatase 5


(Homo sapiens (Human))
BDBM231694
PNG
(1-Amin-5-Naphthol-7-Sulfonic acid | NCI2602 | RR53...)
Show SMILES Nc1cccc2c(O)cc(cc12)S(O)(=O)=O
Show InChI InChI=1S/C10H9NO4S/c11-9-3-1-2-7-8(9)4-6(5-10(7)12)16(13,14)15/h1-5,12H,11H2,(H,13,14,15)
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n/an/a 5.90E+3n/an/an/an/a7.525



Concordia University of Wisconsin



Assay Description
Upon the addition of 4 μL of these respective inhibitor stock solutions to the assay buffer, the resulting range in assay inhibitor concentratio...


BMC Biochem 18: 10 (2017)


Article DOI: 10.1186/s12858-017-0083-3
BindingDB Entry DOI: 10.7270/Q2JW8CSF
More data for this
Ligand-Target Pair
Dual specificity protein phosphatase 5


(Homo sapiens (Human))
BDBM231694
PNG
(1-Amin-5-Naphthol-7-Sulfonic acid | NCI2602 | RR53...)
Show SMILES Nc1cccc2c(O)cc(cc12)S(O)(=O)=O
Show InChI InChI=1S/C10H9NO4S/c11-9-3-1-2-7-8(9)4-6(5-10(7)12)16(13,14)15/h1-5,12H,11H2,(H,13,14,15)
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n/an/a 6.30E+3n/an/an/an/a7.525



Concordia University of Wisconsin



Assay Description
Upon the addition of 4 μL of these respective inhibitor stock solutions to the assay buffer, the resulting range in assay inhibitor concentratio...


BMC Biochem 18: 10 (2017)


Article DOI: 10.1186/s12858-017-0083-3
BindingDB Entry DOI: 10.7270/Q2JW8CSF
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM50563787
PNG
(CHEMBL4788417)
Show SMILES COc1ccc(NCC(=O)Nc2ccc(cc2)-c2nc3ccccc3s2)cc1
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n/an/a 6.50E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human MAGL using 4-Nitrophenylacetate as substrate


Citation and Details

Article DOI: 10.1016/j.ejmech.2016.05.038
BindingDB Entry DOI: 10.7270/Q28056BZ
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))
BDBM50406848
PNG
(CHEMBL4160630)
Show SMILES Clc1ccc(cc1Cl)-c1cc2ccc(OCCCCCn3cc(CNC(=O)CCCCC4CCSS4)nn3)cc2oc1=O
Show InChI InChI=1S/C31H34Cl2N4O4S2/c32-27-11-9-21(17-28(27)33)26-16-22-8-10-24(18-29(22)41-31(26)39)40-14-5-1-4-13-37-20-23(35-36-37)19-34-30(38)7-3-2-6-25-12-15-42-43-25/h8-11,16-18,20,25H,1-7,12-15,19H2,(H,34,38)
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n/an/a 7.80E+3n/an/an/an/an/an/a



Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition by Ellman's method


Eur J Med Chem 152: 600-614 (2018)


Article DOI: 10.1016/j.ejmech.2018.04.058
BindingDB Entry DOI: 10.7270/Q2WW7M8B
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Bos taurus (Bovine))
BDBM178041
PNG
(2-{[(2,4-dichlorophenyl)methyl]amino}-4-methyl-1,3...)
Show SMILES Cc1nc(NCc2ccc(Cl)cc2Cl)sc1C(O)=O
Show InChI InChI=1S/C12H10Cl2N2O2S/c1-6-10(11(17)18)19-12(16-6)15-5-7-2-3-8(13)4-9(7)14/h2-4H,5H2,1H3,(H,15,16)(H,17,18)
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n/an/a 8.10E+3n/an/an/an/a7.4n/a



Jamia Hamdard



Assay Description
Xanthine oxidase (XO) assay of 2-(benzylamino)-4-methyl-1,3-thiazole-5-carboxylic acid derivatives 5a-p was evaluated using Bovine milk XO (grade 1, ...


Chem Biol Drug Des 87: 508-16 (2016)


Article DOI: 10.1111/cbdd.12686
BindingDB Entry DOI: 10.7270/Q24F1PHQ
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Bos taurus (Bovine))
BDBM178039
PNG
(2-{[(2-chlorophenyl)methyl]amino}-4-methyl-1,3-thi...)
Show SMILES Cc1nc(NCc2ccccc2Cl)sc1C(O)=O
Show InChI InChI=1S/C12H11ClN2O2S/c1-7-10(11(16)17)18-12(15-7)14-6-8-4-2-3-5-9(8)13/h2-5H,6H2,1H3,(H,14,15)(H,16,17)
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n/an/a 9.90E+3n/an/an/an/a7.4n/a



Jamia Hamdard



Assay Description
Xanthine oxidase (XO) assay of 2-(benzylamino)-4-methyl-1,3-thiazole-5-carboxylic acid derivatives 5a-p was evaluated using Bovine milk XO (grade 1, ...


Chem Biol Drug Des 87: 508-16 (2016)


Article DOI: 10.1111/cbdd.12686
BindingDB Entry DOI: 10.7270/Q24F1PHQ
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))
BDBM50406860
PNG
(CHEMBL4159985)
Show SMILES Clc1ccc(cc1Cl)-c1cc2ccc(OCCCCn3cc(CNC(=O)CCCCC4CCSS4)nn3)cc2oc1=O
Show InChI InChI=1S/C30H32Cl2N4O4S2/c31-26-10-8-20(16-27(26)32)25-15-21-7-9-23(17-28(21)40-30(25)38)39-13-4-3-12-36-19-22(34-35-36)18-33-29(37)6-2-1-5-24-11-14-41-42-24/h7-10,15-17,19,24H,1-6,11-14,18H2,(H,33,37)
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n/an/a 1.03E+4n/an/an/an/an/an/a



Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition by Ellman's method


Eur J Med Chem 152: 600-614 (2018)


Article DOI: 10.1016/j.ejmech.2018.04.058
BindingDB Entry DOI: 10.7270/Q2WW7M8B
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM50563786
PNG
(CHEMBL4783652)
Show SMILES Oc1ccc(NCC(=O)Nc2ccc(cc2)-c2nc3ccccc3s2)cc1
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n/an/a 1.30E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human MAGL using 4-Nitrophenylacetate as substrate


Citation and Details

Article DOI: 10.1016/j.ejmech.2016.05.038
BindingDB Entry DOI: 10.7270/Q28056BZ
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Bos taurus (Bovine))
BDBM178043
PNG
(2-{[(2-methoxyphenyl)methyl]amino}-4-methyl-1,3-th...)
Show SMILES COc1ccccc1CNc1nc(C)c(s1)C(O)=O
Show InChI InChI=1S/C13H14N2O3S/c1-8-11(12(16)17)19-13(15-8)14-7-9-5-3-4-6-10(9)18-2/h3-6H,7H2,1-2H3,(H,14,15)(H,16,17)
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n/an/a 1.47E+4n/an/an/an/a7.4n/a



Jamia Hamdard



Assay Description
Xanthine oxidase (XO) assay of 2-(benzylamino)-4-methyl-1,3-thiazole-5-carboxylic acid derivatives 5a-p was evaluated using Bovine milk XO (grade 1, ...


Chem Biol Drug Des 87: 508-16 (2016)


Article DOI: 10.1111/cbdd.12686
BindingDB Entry DOI: 10.7270/Q24F1PHQ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50406864
PNG
(CHEMBL4161244)
Show SMILES COc1ccc(cc1OC)-c1cc2ccc(OCCCn3cc(CNC(=O)CCCCC4CCSS4)nn3)cc2oc1=O
Show InChI InChI=1S/C31H36N4O6S2/c1-38-27-11-9-21(17-29(27)39-2)26-16-22-8-10-24(18-28(22)41-31(26)37)40-14-5-13-35-20-23(33-34-35)19-32-30(36)7-4-3-6-25-12-15-42-43-25/h8-11,16-18,20,25H,3-7,12-15,19H2,1-2H3,(H,32,36)
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n/an/a 1.64E+4n/an/an/an/an/an/a



Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition by Ellman's method


Eur J Med Chem 152: 600-614 (2018)


Article DOI: 10.1016/j.ejmech.2018.04.058
BindingDB Entry DOI: 10.7270/Q2WW7M8B
More data for this
Ligand-Target Pair
Dual specificity protein phosphatase 5


(Homo sapiens (Human))
BDBM231694
PNG
(1-Amin-5-Naphthol-7-Sulfonic acid | NCI2602 | RR53...)
Show SMILES Nc1cccc2c(O)cc(cc12)S(O)(=O)=O
Show InChI InChI=1S/C10H9NO4S/c11-9-3-1-2-7-8(9)4-6(5-10(7)12)16(13,14)15/h1-5,12H,11H2,(H,13,14,15)
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n/an/a 1.65E+4n/an/an/an/a7.525



Concordia University of Wisconsin



Assay Description
Upon the addition of 4 μL of these respective inhibitor stock solutions to the assay buffer, the resulting range in assay inhibitor concentratio...


BMC Biochem 18: 10 (2017)


Article DOI: 10.1186/s12858-017-0083-3
BindingDB Entry DOI: 10.7270/Q2JW8CSF
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Bos taurus (Bovine))
BDBM178036
PNG
(2-{[(4-hydroxyphenyl)methyl]amino}-4-methyl-1,3-th...)
Show SMILES Cc1nc(NCc2ccc(O)cc2)sc1C(O)=O
Show InChI InChI=1S/C12H12N2O3S/c1-7-10(11(16)17)18-12(14-7)13-6-8-2-4-9(15)5-3-8/h2-5,15H,6H2,1H3,(H,13,14)(H,16,17)
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Article
PubMed
n/an/a 2.15E+4n/an/an/an/a7.4n/a



Jamia Hamdard



Assay Description
Xanthine oxidase (XO) assay of 2-(benzylamino)-4-methyl-1,3-thiazole-5-carboxylic acid derivatives 5a-p was evaluated using Bovine milk XO (grade 1, ...


Chem Biol Drug Des 87: 508-16 (2016)


Article DOI: 10.1111/cbdd.12686
BindingDB Entry DOI: 10.7270/Q24F1PHQ
More data for this
Ligand-Target Pair
Dual specificity protein phosphatase 5


(Homo sapiens (Human))
BDBM231694
PNG
(1-Amin-5-Naphthol-7-Sulfonic acid | NCI2602 | RR53...)
Show SMILES Nc1cccc2c(O)cc(cc12)S(O)(=O)=O
Show InChI InChI=1S/C10H9NO4S/c11-9-3-1-2-7-8(9)4-6(5-10(7)12)16(13,14)15/h1-5,12H,11H2,(H,13,14,15)
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PubMed
n/an/a 2.28E+4n/an/an/an/an/an/a



Concordia University of Wisconsin



Assay Description
This assay was done with full-length protein (containing both domains), andusing pERK as substrate.


BMC Biochem 18: 10 (2017)


Article DOI: 10.1186/s12858-017-0083-3
BindingDB Entry DOI: 10.7270/Q2JW8CSF
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM50563782
PNG
(CHEMBL4786879)
Show SMILES Cc1cc(NCC(=O)Nc2ccc(cc2)-c2nc3ccccc3s2)no1
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antibodypedia
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n/an/a 2.40E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human MAGL using 4-Nitrophenylacetate as substrate


Citation and Details

Article DOI: 10.1016/j.ejmech.2016.05.038
BindingDB Entry DOI: 10.7270/Q28056BZ
More data for this
Ligand-Target Pair
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