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Compile Data Set for Download or QSAR

Found 400 hits with Last Name = 'perveen' 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
Carbonic anhydrase


(Bos taurus)
BDBM222435
PNG
(N'',N'''-Bis[(E)-(2,6-dichlorophenyl)methylide...)
Show SMILES Clc1cccc(Cl)c1\C=N\NC(=O)N\N=C\c1c(Cl)cccc1Cl
Show InChI InChI=1S/C15H10Cl4N4O/c16-11-3-1-4-12(17)9(11)7-20-22-15(24)23-21-8-10-13(18)5-2-6-14(10)19/h1-8H,(H2,22,23,24)/b20-7+,21-8+
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1.78E+3n/an/an/an/an/an/a7.4n/a



University of Karachi; Government College University Faisalabad



Assay Description
Kinetic studies were performed by using different concentration of inhibitors over different concentrations of substrate (4-NPA) such as 0.175, 0.35,...


Bioorg Chem 72: 89-101 (2017)


Article DOI: 10.1016/j.bioorg.2017.03.014
BindingDB Entry DOI: 10.7270/Q2125RHB
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Bos taurus)
BDBM222429
PNG
(N'',N'''-Bis[(E)-(2-nitrophenyl)methylidene]ca...)
Show SMILES [O-][N+](=O)c1ccccc1\C=N\NC(=O)N\N=C\c1ccccc1[N+]([O-])=O
Show InChI InChI=1S/C15H12N6O5/c22-15(18-16-9-11-5-1-3-7-13(11)20(23)24)19-17-10-12-6-2-4-8-14(12)21(25)26/h1-10H,(H2,18,19,22)/b16-9+,17-10+
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1.81E+3n/an/an/an/an/an/a7.4n/a



University of Karachi; Government College University Faisalabad



Assay Description
Kinetic studies were performed by using different concentration of inhibitors over different concentrations of substrate (4-NPA) such as 0.175, 0.35,...


Bioorg Chem 72: 89-101 (2017)


Article DOI: 10.1016/j.bioorg.2017.03.014
BindingDB Entry DOI: 10.7270/Q2125RHB
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Bos taurus)
BDBM222428
PNG
(N'',N'''-Bis[(E)-(4-nitrophenyl)methylidene]ca...)
Show SMILES [O-][N+](=O)c1ccc(\C=N\NC(=O)N\N=C\c2ccc(cc2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C15H12N6O5/c22-15(18-16-9-11-1-5-13(6-2-11)20(23)24)19-17-10-12-3-7-14(8-4-12)21(25)26/h1-10H,(H2,18,19,22)/b16-9+,17-10+
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2.35E+3n/an/an/an/an/an/a7.4n/a



University of Karachi; Government College University Faisalabad



Assay Description
Kinetic studies were performed by using different concentration of inhibitors over different concentrations of substrate (4-NPA) such as 0.175, 0.35,...


Bioorg Chem 72: 89-101 (2017)


Article DOI: 10.1016/j.bioorg.2017.03.014
BindingDB Entry DOI: 10.7270/Q2125RHB
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Bos taurus)
BDBM222431
PNG
(N'',N'''-Bis[(E)-(4-bromophenyl)methylidene]ca...)
Show SMILES Brc1ccc(\C=N\NC(=O)N\N=C\c2ccc(Br)cc2)cc1
Show InChI InChI=1S/C15H12Br2N4O/c16-13-5-1-11(2-6-13)9-18-20-15(22)21-19-10-12-3-7-14(17)8-4-12/h1-10H,(H2,20,21,22)/b18-9+,19-10+
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2.52E+3n/an/an/an/an/an/a7.4n/a



University of Karachi; Government College University Faisalabad



Assay Description
Kinetic studies were performed by using different concentration of inhibitors over different concentrations of substrate (4-NPA) such as 0.175, 0.35,...


Bioorg Chem 72: 89-101 (2017)


Article DOI: 10.1016/j.bioorg.2017.03.014
BindingDB Entry DOI: 10.7270/Q2125RHB
More data for this
Ligand-Target Pair
Alpha-chymotrypsin


(Bos taurus (bovine))
BDBM222139
PNG
(Chymostatin)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)N[C@@H](Cc1ccccc1)C(O)=O)C1CCN=C(N)N1)C(=O)N[C@@H](Cc1ccccc1)C=O |t:28|
Show InChI InChI=1S/C31H41N7O6/c1-19(2)15-24(27(40)34-22(18-39)16-20-9-5-3-6-10-20)35-28(41)26(23-13-14-33-30(32)36-23)38-31(44)37-25(29(42)43)17-21-11-7-4-8-12-21/h3-12,18-19,22-26H,13-17H2,1-2H3,(H,34,40)(H,35,41)(H,42,43)(H3,32,33,36)(H2,37,38,44)/t22-,23?,24-,25-,26-/m0/s1
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2.60E+3n/an/an/an/an/an/an/an/a



University of Karachi



Assay Description
The change in optical density per minute (OD/min) was obtained by incorporating various concentrations of compounds over a range of substrate (SPpNA)...


Bioorg Chem 70: 210-221 (2017)


Article DOI: 10.1016/j.bioorg.2017.01.001
BindingDB Entry DOI: 10.7270/Q2QR4W00
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Bos taurus)
BDBM222430
PNG
(N'',N'''-Bis[(E)-(2-chloro-5-nitrophenyl)methy...)
Show SMILES [O-][N+](=O)c1ccc(Cl)c(\C=N\NC(=O)N\N=C\c2cc(ccc2Cl)[N+]([O-])=O)c1
Show InChI InChI=1S/C15H10Cl2N6O5/c16-13-3-1-11(22(25)26)5-9(13)7-18-20-15(24)21-19-8-10-6-12(23(27)28)2-4-14(10)17/h1-8H,(H2,20,21,24)/b18-7+,19-8+
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3.58E+3n/an/an/an/an/an/a7.4n/a



University of Karachi; Government College University Faisalabad



Assay Description
Kinetic studies were performed by using different concentration of inhibitors over different concentrations of substrate (4-NPA) such as 0.175, 0.35,...


Bioorg Chem 72: 89-101 (2017)


Article DOI: 10.1016/j.bioorg.2017.03.014
BindingDB Entry DOI: 10.7270/Q2125RHB
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Bos taurus)
BDBM222433
PNG
(N'',N'''-Bis[(E)-(2-chlorophenyl)methylidene]c...)
Show SMILES Clc1ccccc1\C=N\NC(=O)N\N=C\c1ccccc1Cl
Show InChI InChI=1S/C15H12Cl2N4O/c16-13-7-3-1-5-11(13)9-18-20-15(22)21-19-10-12-6-2-4-8-14(12)17/h1-10H,(H2,20,21,22)/b18-9+,19-10+
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4.12E+3n/an/an/an/an/an/a7.4n/a



University of Karachi; Government College University Faisalabad



Assay Description
Kinetic studies were performed by using different concentration of inhibitors over different concentrations of substrate (4-NPA) such as 0.175, 0.35,...


Bioorg Chem 72: 89-101 (2017)


Article DOI: 10.1016/j.bioorg.2017.03.014
BindingDB Entry DOI: 10.7270/Q2125RHB
More data for this
Ligand-Target Pair
Alpha-chymotrypsin


(Bos taurus (bovine))
BDBM50289012
PNG
(2-(2-Fluoro-phenyl)-benzo[d][1,3]oxazin-4-one | 2-...)
Show SMILES Fc1ccccc1-c1nc2ccccc2c(=O)o1
Show InChI InChI=1S/C14H8FNO2/c15-11-7-3-1-5-9(11)13-16-12-8-4-2-6-10(12)14(17)18-13/h1-8H
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4.70E+3n/an/an/an/an/an/an/an/a



University of Karachi



Assay Description
The change in optical density per minute (OD/min) was obtained by incorporating various concentrations of compounds over a range of substrate (SPpNA)...


Bioorg Chem 70: 210-221 (2017)


Article DOI: 10.1016/j.bioorg.2017.01.001
BindingDB Entry DOI: 10.7270/Q2QR4W00
More data for this
Ligand-Target Pair
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM50448175
PNG
(CHEMBL3120552)
Show SMILES S=C(Nc1ccccc1)Nc1cccnc1
Show InChI InChI=1S/C12H11N3S/c16-12(14-10-5-2-1-3-6-10)15-11-7-4-8-13-9-11/h1-9H,(H2,14,15,16)
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8.60E+3n/an/an/an/an/an/an/an/a



University Karachi

Curated by ChEMBL


Assay Description
Competitive inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by Lineweaver-Burk/Dixon plot analysi...


Eur J Med Chem 74: 314-23 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.001
BindingDB Entry DOI: 10.7270/Q2VH5QBM
More data for this
Ligand-Target Pair
Alpha-chymotrypsin


(Bos taurus (bovine))
BDBM50077011
PNG
(2-Phenyl-4H-3,1-benzoxazin-4-one (3) | 2-Phenyl-be...)
Show SMILES O=c1oc(nc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C14H9NO2/c16-14-11-8-4-5-9-12(11)15-13(17-14)10-6-2-1-3-7-10/h1-9H
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8.70E+3n/an/an/an/an/an/an/an/a



University of Karachi



Assay Description
The change in optical density per minute (OD/min) was obtained by incorporating various concentrations of compounds over a range of substrate (SPpNA)...


Bioorg Chem 70: 210-221 (2017)


Article DOI: 10.1016/j.bioorg.2017.01.001
BindingDB Entry DOI: 10.7270/Q2QR4W00
More data for this
Ligand-Target Pair
Alpha-chymotrypsin


(Bos taurus (bovine))
BDBM50289006
PNG
(2-(2-Bromo-phenyl)-benzo[d][1,3]oxazin-4-one | 2-(...)
Show SMILES Brc1ccccc1-c1nc2ccccc2c(=O)o1
Show InChI InChI=1S/C14H8BrNO2/c15-11-7-3-1-5-9(11)13-16-12-8-4-2-6-10(12)14(17)18-13/h1-8H
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9.10E+3n/an/an/an/an/an/an/an/a



University of Karachi



Assay Description
The change in optical density per minute (OD/min) was obtained by incorporating various concentrations of compounds over a range of substrate (SPpNA)...


Bioorg Chem 70: 210-221 (2017)


Article DOI: 10.1016/j.bioorg.2017.01.001
BindingDB Entry DOI: 10.7270/Q2QR4W00
More data for this
Ligand-Target Pair
Alpha-chymotrypsin


(Bos taurus (bovine))
BDBM222117
PNG
(2-(2-Thienyl)-4H-3,1-benzoxazin-4-one (4))
Show SMILES O=c1oc(nc2ccccc12)-c1cccs1
Show InChI InChI=1S/C12H7NO2S/c14-12-8-4-1-2-5-9(8)13-11(15-12)10-6-3-7-16-10/h1-7H
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9.10E+3n/an/an/an/an/an/an/an/a



University of Karachi



Assay Description
The change in optical density per minute (OD/min) was obtained by incorporating various concentrations of compounds over a range of substrate (SPpNA)...


Bioorg Chem 70: 210-221 (2017)


Article DOI: 10.1016/j.bioorg.2017.01.001
BindingDB Entry DOI: 10.7270/Q2QR4W00
More data for this
Ligand-Target Pair
Alpha-chymotrypsin


(Bos taurus (bovine))
BDBM222124
PNG
(2-(2-Methylphenyl)-4H-3,1-benzoxazin-4-one (13))
Show SMILES Cc1ccccc1-c1nc2ccccc2c(=O)o1
Show InChI InChI=1S/C15H11NO2/c1-10-6-2-3-7-11(10)14-16-13-9-5-4-8-12(13)15(17)18-14/h2-9H,1H3
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9.80E+3n/an/an/an/an/an/an/an/a



University of Karachi



Assay Description
The change in optical density per minute (OD/min) was obtained by incorporating various concentrations of compounds over a range of substrate (SPpNA)...


Bioorg Chem 70: 210-221 (2017)


Article DOI: 10.1016/j.bioorg.2017.01.001
BindingDB Entry DOI: 10.7270/Q2QR4W00
More data for this
Ligand-Target Pair
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM50448176
PNG
(CHEMBL3120570)
Show SMILES Clc1cccc(NC(=S)Nc2ccc(Cl)c(Cl)c2)c1
Show InChI InChI=1S/C13H9Cl3N2S/c14-8-2-1-3-9(6-8)17-13(19)18-10-4-5-11(15)12(16)7-10/h1-7H,(H2,17,18,19)
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1.17E+4n/an/an/an/an/an/an/an/a



University Karachi

Curated by ChEMBL


Assay Description
Competitive inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by Lineweaver-Burk/Dixon plot analysi...


Eur J Med Chem 74: 314-23 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.001
BindingDB Entry DOI: 10.7270/Q2VH5QBM
More data for this
Ligand-Target Pair
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM50448174
PNG
(CHEMBL3120548)
Show SMILES Cc1ccc(NC(=S)Nc2cccc(Cl)c2)cc1
Show InChI InChI=1S/C14H13ClN2S/c1-10-5-7-12(8-6-10)16-14(18)17-13-4-2-3-11(15)9-13/h2-9H,1H3,(H2,16,17,18)
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1.21E+4n/an/an/an/an/an/an/an/a



University Karachi

Curated by ChEMBL


Assay Description
Non-competitive inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by Lineweaver-Burk/Dixon plot ana...


Eur J Med Chem 74: 314-23 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.001
BindingDB Entry DOI: 10.7270/Q2VH5QBM
More data for this
Ligand-Target Pair
Alpha-chymotrypsin


(Bos taurus (bovine))
BDBM50289000
PNG
(2-(2-Methoxy-phenyl)-benzo[d][1,3]oxazin-4-one | 2...)
Show SMILES COc1ccccc1-c1nc2ccccc2c(=O)o1
Show InChI InChI=1S/C15H11NO3/c1-18-13-9-5-3-7-11(13)14-16-12-8-4-2-6-10(12)15(17)19-14/h2-9H,1H3
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1.25E+4n/an/an/an/an/an/an/an/a



University of Karachi



Assay Description
The change in optical density per minute (OD/min) was obtained by incorporating various concentrations of compounds over a range of substrate (SPpNA)...


Bioorg Chem 70: 210-221 (2017)


Article DOI: 10.1016/j.bioorg.2017.01.001
BindingDB Entry DOI: 10.7270/Q2QR4W00
More data for this
Ligand-Target Pair
Alpha-chymotrypsin


(Bos taurus (bovine))
BDBM222118
PNG
(2-(4-Methoxyphenyl)-4H-3,1-benzoxazin-4-one (5))
Show SMILES COc1ccc(cc1)-c1nc2ccccc2c(=O)o1
Show InChI InChI=1S/C15H11NO3/c1-18-11-8-6-10(7-9-11)14-16-13-5-3-2-4-12(13)15(17)19-14/h2-9H,1H3
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1.26E+4n/an/an/an/an/an/an/an/a



University of Karachi



Assay Description
The change in optical density per minute (OD/min) was obtained by incorporating various concentrations of compounds over a range of substrate (SPpNA)...


Bioorg Chem 70: 210-221 (2017)


Article DOI: 10.1016/j.bioorg.2017.01.001
BindingDB Entry DOI: 10.7270/Q2QR4W00
More data for this
Ligand-Target Pair
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM50448177
PNG
(CHEMBL1576403)
Show SMILES Brc1cccc(NC(=S)Nc2ccccc2)c1
Show InChI InChI=1S/C13H11BrN2S/c14-10-5-4-8-12(9-10)16-13(17)15-11-6-2-1-3-7-11/h1-9H,(H2,15,16,17)
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1.56E+4n/an/an/an/an/an/an/an/a



University Karachi

Curated by ChEMBL


Assay Description
Mixed-type inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by Lineweaver-Burk/Dixon plot analysis


Eur J Med Chem 74: 314-23 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.001
BindingDB Entry DOI: 10.7270/Q2VH5QBM
More data for this
Ligand-Target Pair
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM50448178
PNG
(CHEMBL3120574)
Show SMILES Cc1cccc(NC(=S)Nc2cccc(Cl)c2)c1
Show InChI InChI=1S/C14H13ClN2S/c1-10-4-2-6-12(8-10)16-14(18)17-13-7-3-5-11(15)9-13/h2-9H,1H3,(H2,16,17,18)
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1.57E+4n/an/an/an/an/an/an/an/a



University Karachi

Curated by ChEMBL


Assay Description
Mixed-type inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by Lineweaver-Burk/Dixon plot analysis


Eur J Med Chem 74: 314-23 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.001
BindingDB Entry DOI: 10.7270/Q2VH5QBM
More data for this
Ligand-Target Pair
Alpha-chymotrypsin


(Bos taurus (bovine))
BDBM222121
PNG
(2-(3-Methylphenyl)-4H-3,1-benzoxazin-4-one (10))
Show SMILES Cc1cccc(c1)-c1nc2ccccc2c(=O)o1
Show InChI InChI=1S/C15H11NO2/c1-10-5-4-6-11(9-10)14-16-13-8-3-2-7-12(13)15(17)18-14/h2-9H,1H3
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1.61E+4n/an/an/an/an/an/an/an/a



University of Karachi



Assay Description
The change in optical density per minute (OD/min) was obtained by incorporating various concentrations of compounds over a range of substrate (SPpNA)...


Bioorg Chem 70: 210-221 (2017)


Article DOI: 10.1016/j.bioorg.2017.01.001
BindingDB Entry DOI: 10.7270/Q2QR4W00
More data for this
Ligand-Target Pair
Alpha-chymotrypsin


(Bos taurus (bovine))
BDBM222119
PNG
(2-(4-Methylphenyl)-4H-3,1-benzoxazin-4-one (7))
Show SMILES Cc1ccc(cc1)-c1nc2ccccc2c(=O)o1
Show InChI InChI=1S/C15H11NO2/c1-10-6-8-11(9-7-10)14-16-13-5-3-2-4-12(13)15(17)18-14/h2-9H,1H3
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1.64E+4n/an/an/an/an/an/an/an/a



University of Karachi



Assay Description
The change in optical density per minute (OD/min) was obtained by incorporating various concentrations of compounds over a range of substrate (SPpNA)...


Bioorg Chem 70: 210-221 (2017)


Article DOI: 10.1016/j.bioorg.2017.01.001
BindingDB Entry DOI: 10.7270/Q2QR4W00
More data for this
Ligand-Target Pair
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM50448179
PNG
(CHEMBL1544729)
Show SMILES Fc1ccc(NC(=S)Nc2cccc(Cl)c2)cc1
Show InChI InChI=1S/C13H10ClFN2S/c14-9-2-1-3-12(8-9)17-13(18)16-11-6-4-10(15)5-7-11/h1-8H,(H2,16,17,18)
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1.68E+4n/an/an/an/an/an/an/an/a



University Karachi

Curated by ChEMBL


Assay Description
Mixed-type inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by Lineweaver-Burk/Dixon plot analysis


Eur J Med Chem 74: 314-23 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.001
BindingDB Entry DOI: 10.7270/Q2VH5QBM
More data for this
Ligand-Target Pair
Alpha-chymotrypsin


(Bos taurus (bovine))
BDBM222123
PNG
(2-(3-Fluorophenyl)-4H-3,1-benzoxazin-4-one (12))
Show SMILES Fc1cccc(c1)-c1nc2ccccc2c(=O)o1
Show InChI InChI=1S/C14H8FNO2/c15-10-5-3-4-9(8-10)13-16-12-7-2-1-6-11(12)14(17)18-13/h1-8H
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1.78E+4n/an/an/an/an/an/an/an/a



University of Karachi



Assay Description
The change in optical density per minute (OD/min) was obtained by incorporating various concentrations of compounds over a range of substrate (SPpNA)...


Bioorg Chem 70: 210-221 (2017)


Article DOI: 10.1016/j.bioorg.2017.01.001
BindingDB Entry DOI: 10.7270/Q2QR4W00
More data for this
Ligand-Target Pair
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM50448184
PNG
(CHEMBL3120558)
Show SMILES Clc1cccc(NC(=S)Nc2cccc(Cl)c2)c1
Show InChI InChI=1S/C13H10Cl2N2S/c14-9-3-1-5-11(7-9)16-13(18)17-12-6-2-4-10(15)8-12/h1-8H,(H2,16,17,18)
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1.81E+4n/an/an/an/an/an/an/an/a



University Karachi

Curated by ChEMBL


Assay Description
Mixed-type inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by Lineweaver-Burk/Dixon plot analysis


Eur J Med Chem 74: 314-23 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.001
BindingDB Entry DOI: 10.7270/Q2VH5QBM
More data for this
Ligand-Target Pair
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM50448182
PNG
(CHEMBL3120560)
Show SMILES Clc1ccc(NC(=S)Nc2cccc(Cl)c2)cc1
Show InChI InChI=1S/C13H10Cl2N2S/c14-9-4-6-11(7-5-9)16-13(18)17-12-3-1-2-10(15)8-12/h1-8H,(H2,16,17,18)
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1.81E+4n/an/an/an/an/an/an/an/a



University Karachi

Curated by ChEMBL


Assay Description
Mixed-type inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by Lineweaver-Burk/Dixon plot analysis


Eur J Med Chem 74: 314-23 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.001
BindingDB Entry DOI: 10.7270/Q2VH5QBM
More data for this
Ligand-Target Pair
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM50448180
PNG
(CHEMBL3120571)
Show SMILES Cc1ccc(Cl)cc1NC(=S)Nc1cccc(Cl)c1
Show InChI InChI=1S/C14H12Cl2N2S/c1-9-5-6-11(16)8-13(9)18-14(19)17-12-4-2-3-10(15)7-12/h2-8H,1H3,(H2,17,18,19)
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1.85E+4n/an/an/an/an/an/an/an/a



University Karachi

Curated by ChEMBL


Assay Description
Mixed-type inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by Lineweaver-Burk/Dixon plot analysis


Eur J Med Chem 74: 314-23 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.001
BindingDB Entry DOI: 10.7270/Q2VH5QBM
More data for this
Ligand-Target Pair
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM50448185
PNG
(CHEMBL3120566)
Show SMILES Cc1ccc(C)c(NC(=S)Nc2cccc(Cl)c2)c1
Show InChI InChI=1S/C15H15ClN2S/c1-10-6-7-11(2)14(8-10)18-15(19)17-13-5-3-4-12(16)9-13/h3-9H,1-2H3,(H2,17,18,19)
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1.93E+4n/an/an/an/an/an/an/an/a



University Karachi

Curated by ChEMBL


Assay Description
Mixed-type inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by Lineweaver-Burk/Dixon plot analysis


Eur J Med Chem 74: 314-23 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.001
BindingDB Entry DOI: 10.7270/Q2VH5QBM
More data for this
Ligand-Target Pair
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM50229993
PNG
(2-thiourea | CHEMBL260876 | Thiocarbamid | Thiohar...)
Show SMILES NC(N)=S
Show InChI InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4)
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2.00E+4n/an/an/an/an/an/an/an/a



University Karachi

Curated by ChEMBL


Assay Description
Competitive inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by Lineweaver-Burk/Dixon plot analysi...


Eur J Med Chem 74: 314-23 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.001
BindingDB Entry DOI: 10.7270/Q2VH5QBM
More data for this
Ligand-Target Pair
Alpha-chymotrypsin


(Bos taurus (bovine))
BDBM33703
PNG
(2-(2-Nitro-phenyl)-benzo[d][1,3]oxazin-4-one | 2-(...)
Show SMILES [O-][N+](=O)c1ccccc1-c1nc2ccccc2c(=O)o1
Show InChI InChI=1S/C14H8N2O4/c17-14-9-5-1-3-7-11(9)15-13(20-14)10-6-2-4-8-12(10)16(18)19/h1-8H
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2.24E+4n/an/an/an/an/an/an/an/a



University of Karachi



Assay Description
The change in optical density per minute (OD/min) was obtained by incorporating various concentrations of compounds over a range of substrate (SPpNA)...


Bioorg Chem 70: 210-221 (2017)


Article DOI: 10.1016/j.bioorg.2017.01.001
BindingDB Entry DOI: 10.7270/Q2QR4W00
More data for this
Ligand-Target Pair
Alpha-chymotrypsin


(Bos taurus (bovine))
BDBM222125
PNG
(2-(3-Chlorophenyl)-4H-3,1-benzoxazin-4-one (14))
Show SMILES Clc1cccc(c1)-c1nc2ccccc2c(=O)o1
Show InChI InChI=1S/C14H8ClNO2/c15-10-5-3-4-9(8-10)13-16-12-7-2-1-6-11(12)14(17)18-13/h1-8H
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2.26E+4n/an/an/an/an/an/an/an/a



University of Karachi



Assay Description
The change in optical density per minute (OD/min) was obtained by incorporating various concentrations of compounds over a range of substrate (SPpNA)...


Bioorg Chem 70: 210-221 (2017)


Article DOI: 10.1016/j.bioorg.2017.01.001
BindingDB Entry DOI: 10.7270/Q2QR4W00
More data for this
Ligand-Target Pair
α-glucosidase


(Saccharomyces cerevisiae S288c (Baker's yeast))
BDBM50018905
PNG
(2,6-Dimethyl-4-(3-nitro-phenyl)-1,4-dihydro-pyridi...)
Show SMILES CCOC([O-])=C1C(C(C(=[OH+])OCC)=C(C)N=C1C)c1cccc(c1)[N+]([O-])=O |w:3.3,c:15,t:12|
Show InChI InChI=1S/C19H22N2O6/c1-5-26-18(22)15-11(3)20-12(4)16(19(23)27-6-2)17(15)13-8-7-9-14(10-13)21(24)25/h7-10,17,22H,5-6H2,1-4H3
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2.50E+4n/an/an/an/an/an/an/an/a



University of Karachi

Curated by ChEMBL


Assay Description
Non-competitive inhibition of Saccharomyces cerevisiae alpha-glucosidase using p-nitrophenyl alpha-D-glucopyranoside as substrate preincubated for 15...


Eur J Med Chem 95: 199-209 (2015)


Article DOI: 10.1016/j.ejmech.2015.03.018
BindingDB Entry DOI: 10.7270/Q2K075Z5
More data for this
Ligand-Target Pair
Alpha-chymotrypsin


(Bos taurus (bovine))
BDBM222122
PNG
(2-(2,6-Dimethoxyphenyl)-4H-3,1-benzoxazin-4-one (1...)
Show SMILES COc1cccc(OC)c1-c1nc2ccccc2c(=O)o1
Show InChI InChI=1S/C16H13NO4/c1-19-12-8-5-9-13(20-2)14(12)15-17-11-7-4-3-6-10(11)16(18)21-15/h3-9H,1-2H3
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2.77E+4n/an/an/an/an/an/an/an/a



University of Karachi



Assay Description
The change in optical density per minute (OD/min) was obtained by incorporating various concentrations of compounds over a range of substrate (SPpNA)...


Bioorg Chem 70: 210-221 (2017)


Article DOI: 10.1016/j.bioorg.2017.01.001
BindingDB Entry DOI: 10.7270/Q2QR4W00
More data for this
Ligand-Target Pair
Alpha-chymotrypsin


(Bos taurus (bovine))
BDBM222120
PNG
(2-(2,6-Difluorophenyl)-4H-3,1-benzoxazin-4-one (8))
Show SMILES Fc1cccc(F)c1-c1nc2ccccc2c(=O)o1
Show InChI InChI=1S/C14H7F2NO2/c15-9-5-3-6-10(16)12(9)13-17-11-7-2-1-4-8(11)14(18)19-13/h1-7H
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3.01E+4n/an/an/an/an/an/an/an/a



University of Karachi



Assay Description
The change in optical density per minute (OD/min) was obtained by incorporating various concentrations of compounds over a range of substrate (SPpNA)...


Bioorg Chem 70: 210-221 (2017)


Article DOI: 10.1016/j.bioorg.2017.01.001
BindingDB Entry DOI: 10.7270/Q2QR4W00
More data for this
Ligand-Target Pair
α-glucosidase


(Saccharomyces cerevisiae S288c (Baker's yeast))
BDBM50074020
PNG
(CHEMBL1099206)
Show SMILES CCOC(=O)C1=C(C)NC(C)=C(C1c1ccc(cc1)[N+]([O-])=O)C(=O)OCC |c:5,10|
Show InChI InChI=1S/C19H22N2O6/c1-5-26-18(22)15-11(3)20-12(4)16(19(23)27-6-2)17(15)13-7-9-14(10-8-13)21(24)25/h7-10,17,20H,5-6H2,1-4H3
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6.80E+4n/an/an/an/an/an/an/an/a



University of Karachi

Curated by ChEMBL


Assay Description
Competitive inhibition of Saccharomyces cerevisiae alpha-glucosidase using p-nitrophenyl alpha-D-glucopyranoside as substrate preincubated for 15 min...


Eur J Med Chem 95: 199-209 (2015)


Article DOI: 10.1016/j.ejmech.2015.03.018
BindingDB Entry DOI: 10.7270/Q2K075Z5
More data for this
Ligand-Target Pair
Alpha-chymotrypsin


(Bos taurus (bovine))
BDBM222127
PNG
(2-(4-Fluorophenyl)-4H-3,1-benzoxazin-4-one (16))
Show SMILES Fc1ccc(cc1)-c1nc2ccccc2c(=O)o1
Show InChI InChI=1S/C14H8FNO2/c15-10-7-5-9(6-8-10)13-16-12-4-2-1-3-11(12)14(17)18-13/h1-8H
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9.41E+4n/an/an/an/an/an/an/an/a



University of Karachi



Assay Description
The change in optical density per minute (OD/min) was obtained by incorporating various concentrations of compounds over a range of substrate (SPpNA)...


Bioorg Chem 70: 210-221 (2017)


Article DOI: 10.1016/j.bioorg.2017.01.001
BindingDB Entry DOI: 10.7270/Q2QR4W00
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50304608
PNG
(5,5'-(propane-1,3-diyl)bis(1,3,4-oxadiazole-2(3H)-...)
Show SMILES Sc1nnc(CCCc2nnc(S)o2)o1
Show InChI InChI=1S/C7H8N4O2S2/c14-6-10-8-4(12-6)2-1-3-5-9-11-7(15)13-5/h1-3H2,(H,10,14)(H,11,15)
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1.50E+5n/an/an/an/an/an/an/an/a



University of Karachi

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of human recombinant NPP1 by Dixon plot analysis


Bioorg Med Chem 17: 7816-22 (2009)


Article DOI: 10.1016/j.bmc.2009.09.011
BindingDB Entry DOI: 10.7270/Q2ZC82X2
More data for this
Ligand-Target Pair
Alpha-chymotrypsin


(Bos taurus (bovine))
BDBM222126
PNG
(2-(3-Methylphenyl)-7-nitro-4H-3,1-benzoxazin-4-one...)
Show SMILES Cc1cccc(c1)-c1nc2cc(ccc2c(=O)o1)[N+]([O-])=O
Show InChI InChI=1S/C15H10N2O4/c1-9-3-2-4-10(7-9)14-16-13-8-11(17(19)20)5-6-12(13)15(18)21-14/h2-8H,1H3
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1.62E+5n/an/an/an/an/an/an/an/a



University of Karachi



Assay Description
The change in optical density per minute (OD/min) was obtained by incorporating various concentrations of compounds over a range of substrate (SPpNA)...


Bioorg Chem 70: 210-221 (2017)


Article DOI: 10.1016/j.bioorg.2017.01.001
BindingDB Entry DOI: 10.7270/Q2QR4W00
More data for this
Ligand-Target Pair
Alpha-chymotrypsin


(Bos taurus (bovine))
BDBM222128
PNG
(7-Chloro-2-(2-fluorophenyl)-4H-3,1-benzoxazin-4-on...)
Show SMILES Fc1ccccc1-c1nc2cc(Cl)ccc2c(=O)o1
Show InChI InChI=1S/C14H7ClFNO2/c15-8-5-6-10-12(7-8)17-13(19-14(10)18)9-3-1-2-4-11(9)16/h1-7H
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3.03E+5n/an/an/an/an/an/an/an/a



University of Karachi



Assay Description
The change in optical density per minute (OD/min) was obtained by incorporating various concentrations of compounds over a range of substrate (SPpNA)...


Bioorg Chem 70: 210-221 (2017)


Article DOI: 10.1016/j.bioorg.2017.01.001
BindingDB Entry DOI: 10.7270/Q2QR4W00
More data for this
Ligand-Target Pair
Alpha-chymotrypsin


(Bos taurus (bovine))
BDBM50449429
PNG
(2-(3-Nitrophenyl)-4H-3,1-benzoxazin-4-one (18) | C...)
Show SMILES [O-][N+](=O)c1cccc(c1)-c1nc2ccccc2c(=O)o1
Show InChI InChI=1S/C14H8N2O4/c17-14-11-6-1-2-7-12(11)15-13(20-14)9-4-3-5-10(8-9)16(18)19/h1-8H
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3.41E+5n/an/an/an/an/an/an/an/a



University of Karachi



Assay Description
The change in optical density per minute (OD/min) was obtained by incorporating various concentrations of compounds over a range of substrate (SPpNA)...


Bioorg Chem 70: 210-221 (2017)


Article DOI: 10.1016/j.bioorg.2017.01.001
BindingDB Entry DOI: 10.7270/Q2QR4W00
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50304607
PNG
(5-(3-(benzyloxy)phenyl)-1,3,4-oxadiazole-2(3H)-thi...)
Show SMILES Sc1nnc(o1)-c1cccc(OCc2ccccc2)c1
Show InChI InChI=1S/C15H12N2O2S/c20-15-17-16-14(19-15)12-7-4-8-13(9-12)18-10-11-5-2-1-3-6-11/h1-9H,10H2,(H,17,20)
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3.60E+5n/an/an/an/an/an/an/an/a



University of Karachi

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of human recombinant NPP1 by Dixon plot analysis


Bioorg Med Chem 17: 7816-22 (2009)


Article DOI: 10.1016/j.bmc.2009.09.011
BindingDB Entry DOI: 10.7270/Q2ZC82X2
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50304609
PNG
(5-[4-t-Butyldimethylsilyloxy phenyl]-1,3,4-oxadiaz...)
Show SMILES CC(C)(C)[Si](C)(C)Oc1ccc(cc1)-c1nnc(S)o1
Show InChI InChI=1S/C14H20N2O2SSi/c1-14(2,3)20(4,5)18-11-8-6-10(7-9-11)12-15-16-13(19)17-12/h6-9H,1-5H3,(H,16,19)
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3.60E+5n/an/an/an/an/an/an/an/a



University of Karachi

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of human recombinant NPP1 by Dixon plot analysis


Bioorg Med Chem 17: 7816-22 (2009)


Article DOI: 10.1016/j.bmc.2009.09.011
BindingDB Entry DOI: 10.7270/Q2ZC82X2
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50304606
PNG
(5-(4-(benzyloxy)phenyl)-1,3,4-oxadiazole-2(3H)-thi...)
Show SMILES Sc1nnc(o1)-c1ccc(OCc2ccccc2)cc1
Show InChI InChI=1S/C15H12N2O2S/c20-15-17-16-14(19-15)12-6-8-13(9-7-12)18-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,17,20)
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8.50E+5n/an/an/an/an/an/an/an/a



University of Karachi

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of human recombinant NPP1 by Dixon plot analysis


Bioorg Med Chem 17: 7816-22 (2009)


Article DOI: 10.1016/j.bmc.2009.09.011
BindingDB Entry DOI: 10.7270/Q2ZC82X2
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50304605
PNG
(5-(4-hydroxyphenyl)-1,3,4-thiadiazole-2(3H)-thione...)
Show SMILES Oc1ccc(cc1)-c1nnc(S)s1
Show InChI InChI=1S/C8H6N2OS2/c11-6-3-1-5(2-4-6)7-9-10-8(12)13-7/h1-4,11H,(H,10,12)
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8.50E+5n/an/an/an/an/an/an/an/a



University of Karachi

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of human recombinant NPP1 by Dixon plot analysis


Bioorg Med Chem 17: 7816-22 (2009)


Article DOI: 10.1016/j.bmc.2009.09.011
BindingDB Entry DOI: 10.7270/Q2ZC82X2
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
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 50n/an/an/an/an/an/a



University of Karachi

Curated by ChEMBL


Assay Description
Inhibition of COX1


Eur J Med Chem 45: 4058-64 (2010)


Article DOI: 10.1016/j.ejmech.2010.05.065
BindingDB Entry DOI: 10.7270/Q2GQ6ZQG
More data for this
Ligand-Target Pair
Alkaline phosphatase, tissue-nonspecific isozyme


(Homo sapiens (Human))
BDBM50237925
PNG
(CHEMBL4103223)
Show SMILES COc1ccc(cc1)S(=O)(=O)Oc1ccc2c(C)c(C#N)c(=O)oc2c1
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n/an/a 580n/an/an/an/an/an/a



University of Karachi

Curated by ChEMBL




Eur J Med Chem 131: 29-47 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.003
More data for this
Ligand-Target Pair
beta-Glucuronidase (β-glucuronidase)


(Homo sapiens (Human))
BDBM50019208
PNG
(CHEMBL137922)
Show SMILES COc1ccc(cc1OC)-c1nc(O)c2ccccc2n1
Show InChI InChI=1S/C16H14N2O3/c1-20-13-8-7-10(9-14(13)21-2)15-17-12-6-4-3-5-11(12)16(19)18-15/h3-9H,1-2H3,(H,17,18,19)
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n/an/a 600n/an/an/an/an/an/a



University of Karachi

Curated by ChEMBL


Assay Description
Inhibition of beta-glucuronidase activity (unknown origin) assessed as p-nitrophenol formation after 30 mins using p-nitrophenyl-beta-D-glucuronide a...


Bioorg Med Chem 22: 3449-54 (2014)


Article DOI: 10.1016/j.bmc.2014.04.039
BindingDB Entry DOI: 10.7270/Q2057HHX
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
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 670n/an/an/an/an/an/a



University of Karachi

Curated by ChEMBL


Assay Description
Inhibition of COX2


Eur J Med Chem 45: 4058-64 (2010)


Article DOI: 10.1016/j.ejmech.2010.05.065
BindingDB Entry DOI: 10.7270/Q2GQ6ZQG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
beta-Glucuronidase (β-glucuronidase)


(Homo sapiens (Human))
BDBM50019283
PNG
(CHEMBL3289121)
Show SMILES CCOc1ccccc1-c1nc2ccccc2c(=O)[nH]1
Show InChI InChI=1S/C16H14N2O2/c1-2-20-14-10-6-4-8-12(14)15-17-13-9-5-3-7-11(13)16(19)18-15/h3-10H,2H2,1H3,(H,17,18,19)
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n/an/a 700n/an/an/an/an/an/a



University of Karachi

Curated by ChEMBL


Assay Description
Inhibition of beta-glucuronidase activity (unknown origin) assessed as p-nitrophenol formation after 30 mins using p-nitrophenyl-beta-D-glucuronide a...


Bioorg Med Chem 22: 3449-54 (2014)


Article DOI: 10.1016/j.bmc.2014.04.039
BindingDB Entry DOI: 10.7270/Q2057HHX
More data for this
Ligand-Target Pair
Alkaline phosphatase, tissue-nonspecific isozyme


(Homo sapiens (Human))
BDBM50237961
PNG
(CHEMBL4060753)
Show SMILES CCCCS(=O)(=O)Oc1ccc2c(C)c(C#N)c(=O)oc2c1
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n/an/a 850n/an/an/an/an/an/a



University of Karachi

Curated by ChEMBL




Eur J Med Chem 131: 29-47 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.003
More data for this
Ligand-Target Pair
Alkaline phosphatase, tissue-nonspecific isozyme


(Homo sapiens (Human))
BDBM50237931
PNG
(CHEMBL4095459)
Show SMILES CCCCCCCCS(=O)(=O)Oc1ccc2c(C)cc(=O)oc2c1OS(=O)(=O)CCCCCCCC
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n/an/a 920n/an/an/an/an/an/a



University of Karachi

Curated by ChEMBL




Eur J Med Chem 131: 29-47 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.003
More data for this
Ligand-Target Pair
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