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Compile Data Set for Download or QSAR

Found 1140 hits with Last Name = 'iqbal' and Initial = 'j'   
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
Ecto-5'-nucleotidase (e5'NT)


(Rattus norvegicus (Rat))
BDBM50378656
PNG
(CHEMBL598619)
Show SMILES Nc1ncnc2n(cnc12)[C@H]1O[C@@H](COP(O)(=O)CP(O)(O)=O)[C@H](O)[C@@H]1O |r|
Show InChI InChI=1S/C11H17N5O9P2/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(25-11)1-24-27(22,23)4-26(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m0/s1
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0.870n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of rat ecto-5'-nucleotidase expressed in Sf9 cells by capillary electrophoresis method


J Med Chem 53: 2076-86 (2010)


Article DOI: 10.1021/jm901851t
BindingDB Entry DOI: 10.7270/Q2DZ097V
More data for this
Ligand-Target Pair
Ecto-5'-nucleotidase (e5'NT)


(Rattus norvegicus (Rat))
BDBM50368125
PNG
(ADENOSINE DIPHOSPHATE | ADP)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO[P@@](O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
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0.910n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of rat ecto-5'-nucleotidase expressed in Sf9 cells by capillary electrophoresis method


J Med Chem 53: 2076-86 (2010)


Article DOI: 10.1021/jm901851t
BindingDB Entry DOI: 10.7270/Q2DZ097V
More data for this
Ligand-Target Pair
Ecto-5'-nucleotidase (e5'NT)


(Rattus norvegicus (Rat))
BDBM50437933
PNG
(CHEMBL2408703)
Show SMILES CCOC1Oc2ccc(CC)cc2C(=O)C1=CNc1ccccc1S(N)(=O)=O |w:16.18|
Show InChI InChI=1S/C20H22N2O5S/c1-3-13-9-10-17-14(11-13)19(23)15(20(27-17)26-4-2)12-22-16-7-5-6-8-18(16)28(21,24)25/h5-12,20,22H,3-4H2,1-2H3,(H2,21,24,25)
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4.70n/an/an/an/an/an/an/an/a



Forman Christian College (A Chartered University)

Curated by ChEMBL


Assay Description
Inhibition of rat Ecto-5'-nucleotidase transfected in COS7 cells preincubated for 10 mins followed by AMP addition measured after 10 mins


Eur J Med Chem 115: 484-94 (2016)


BindingDB Entry DOI: 10.7270/Q2K939D7
More data for this
Ligand-Target Pair
Intestinal alkaline phosphatase (IAP)


(Bos taurus (Cattle))
BDBM50437932
PNG
(CHEMBL2408704)
Show SMILES CCOC1Oc2ccc(F)cc2C(=O)C1=CNc1ccc(cc1)S(=O)(=O)Nc1nnc(C)s1 |w:15.17|
Show InChI InChI=1S/C21H19FN4O5S2/c1-3-30-20-17(19(27)16-10-13(22)4-9-18(16)31-20)11-23-14-5-7-15(8-6-14)33(28,29)26-21-25-24-12(2)32-21/h4-11,20,23H,3H2,1-2H3,(H,25,26)
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10n/an/an/an/an/an/an/an/a



Forman Christian College (A Chartered University)

Curated by ChEMBL


Assay Description
Inhibition of bovine intestinal alkaline phosphatase using p-NPP as substrate treated 10 mins before substrate addition measured after 30 mins by spe...


Eur J Med Chem 66: 438-49 (2013)


Article DOI: 10.1016/j.ejmech.2013.06.015
BindingDB Entry DOI: 10.7270/Q20K29ZH
More data for this
Ligand-Target Pair
Ecto-5'-nucleotidase (e5'NT)


(Homo sapiens (Human))
BDBM50165144
PNG
(CHEMBL3798753)
Show SMILES CC(C)OC1Oc2ccccc2C(=O)\C1=C/Nc1cccc(c1)S(N)(=O)=O
Show InChI InChI=1/C19H20N2O5S/c1-12(2)25-19-16(18(22)15-8-3-4-9-17(15)26-19)11-21-13-6-5-7-14(10-13)27(20,23)24/h3-12,19,21H,1-2H3,(H2,20,23,24)/b16-11+
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14n/an/an/an/an/an/an/an/a



Forman Christian College (A Chartered University)

Curated by ChEMBL


Assay Description
Inhibition of human Ecto-5'-nucleotidase transfected in COS7 cells preincubated for 10 mins followed by AMP addition measured after 10 mins


Eur J Med Chem 115: 484-94 (2016)


BindingDB Entry DOI: 10.7270/Q2K939D7
More data for this
Ligand-Target Pair
Ecto-5'-nucleotidase (e5'NT)


(Homo sapiens (Human))
BDBM50165146
PNG
(CHEMBL3798795)
Show SMILES CCCCOC1Oc2ccccc2C(=O)\C1=C/Nc1cccc(c1)S(N)(=O)=O
Show InChI InChI=1/C20H22N2O5S/c1-2-3-11-26-20-17(19(23)16-9-4-5-10-18(16)27-20)13-22-14-7-6-8-15(12-14)28(21,24)25/h4-10,12-13,20,22H,2-3,11H2,1H3,(H2,21,24,25)/b17-13+
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18n/an/an/an/an/an/an/an/a



Forman Christian College (A Chartered University)

Curated by ChEMBL


Assay Description
Inhibition of human Ecto-5'-nucleotidase transfected in COS7 cells preincubated for 10 mins followed by AMP addition measured after 10 mins


Eur J Med Chem 115: 484-94 (2016)


BindingDB Entry DOI: 10.7270/Q2K939D7
More data for this
Ligand-Target Pair
Ecto-5'-nucleotidase (e5'NT)


(Homo sapiens (Human))
BDBM50165147
PNG
(CHEMBL3797302)
Show SMILES COC1Oc2ccccc2C(=O)\C1=C/Nc1cccc(c1)S(N)(=O)=O
Show InChI InChI=1/C17H16N2O5S/c1-23-17-14(16(20)13-7-2-3-8-15(13)24-17)10-19-11-5-4-6-12(9-11)25(18,21)22/h2-10,17,19H,1H3,(H2,18,21,22)/b14-10+
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18n/an/an/an/an/an/an/an/a



Forman Christian College (A Chartered University)

Curated by ChEMBL


Assay Description
Inhibition of human Ecto-5'-nucleotidase transfected in COS7 cells preincubated for 10 mins followed by AMP addition measured after 10 mins


Eur J Med Chem 115: 484-94 (2016)


BindingDB Entry DOI: 10.7270/Q2K939D7
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50300873
PNG
((2R,3R,4S,5R)-2-(6-amino-2-(phenethylthio)-9H-puri...)
Show SMILES Nc1nc(SCCc2ccccc2)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C18H21N5O4S/c19-15-12-16(22-18(21-15)28-7-6-10-4-2-1-3-5-10)23(9-20-12)17-14(26)13(25)11(8-24)27-17/h1-5,9,11,13-14,17,24-26H,6-8H2,(H2,19,21,22)/t11-,13-,14-,17-/m1/s1
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18.5n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from adenosine A2A receptor in rat brain striatal membrane after 60 mins


J Med Chem 52: 7669-77 (2009)


Article DOI: 10.1021/jm900538v
BindingDB Entry DOI: 10.7270/Q2J10379
More data for this
Ligand-Target Pair
Intestinal alkaline phosphatase (IAP)


(Bos taurus (Cattle))
BDBM50437935
PNG
(CHEMBL2408701)
Show SMILES Brc1ccc2occ(C3Nc4ccccc4S(=O)(=O)N3)c(=O)c2c1
Show InChI InChI=1S/C16H11BrN2O4S/c17-9-5-6-13-10(7-9)15(20)11(8-23-13)16-18-12-3-1-2-4-14(12)24(21,22)19-16/h1-8,16,18-19H
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21n/an/an/an/an/an/an/an/a



Forman Christian College (A Chartered University)

Curated by ChEMBL


Assay Description
Inhibition of bovine intestinal alkaline phosphatase using p-NPP as substrate treated 10 mins before substrate addition measured after 30 mins by spe...


Eur J Med Chem 66: 438-49 (2013)


Article DOI: 10.1016/j.ejmech.2013.06.015
BindingDB Entry DOI: 10.7270/Q20K29ZH
More data for this
Ligand-Target Pair
Ecto-5'-nucleotidase (e5'NT)


(Rattus norvegicus (Rat))
BDBM50165143
PNG
(CHEMBL3798555)
Show SMILES CC(C)OC1Oc2ccccc2C(=O)\C1=C/Nc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1/C19H20N2O5S/c1-12(2)25-19-16(18(22)15-5-3-4-6-17(15)26-19)11-21-13-7-9-14(10-8-13)27(20,23)24/h3-12,19,21H,1-2H3,(H2,20,23,24)/b16-11+
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26n/an/an/an/an/an/an/an/a



Forman Christian College (A Chartered University)

Curated by ChEMBL


Assay Description
Inhibition of rat Ecto-5'-nucleotidase transfected in COS7 cells preincubated for 10 mins followed by AMP addition measured after 10 mins


Eur J Med Chem 115: 484-94 (2016)


BindingDB Entry DOI: 10.7270/Q2K939D7
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM8960
PNG
((+/-)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimet...)
Show SMILES COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC
Show InChI InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3
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26n/an/an/an/an/an/an/an/a



COMSATS Institute of Information Technology



Assay Description
Inhibition assay using AChE and BuChE.


Chem Biol Drug Des 80: 605-15 (2012)


Article DOI: 10.1111/j.1747-0285.2012.01435.x
BindingDB Entry DOI: 10.7270/Q28P5Z3T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Ecto-5'-nucleotidase (e5'NT)


(Homo sapiens (Human))
BDBM50165149
PNG
(CHEMBL3799691)
Show SMILES COC1Oc2ccc(Cl)cc2C(=O)\C1=C/Nc1cccc(c1)S(N)(=O)=O
Show InChI InChI=1/C17H15ClN2O5S/c1-24-17-14(16(21)13-7-10(18)5-6-15(13)25-17)9-20-11-3-2-4-12(8-11)26(19,22)23/h2-9,17,20H,1H3,(H2,19,22,23)/b14-9+
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27n/an/an/an/an/an/an/an/a



Forman Christian College (A Chartered University)

Curated by ChEMBL


Assay Description
Inhibition of human Ecto-5'-nucleotidase transfected in COS7 cells preincubated for 10 mins followed by AMP addition measured after 10 mins


Eur J Med Chem 115: 484-94 (2016)


BindingDB Entry DOI: 10.7270/Q2K939D7
More data for this
Ligand-Target Pair
Ecto-5'-nucleotidase (e5'NT)


(Rattus norvegicus (Rat))
BDBM50437939
PNG
(CHEMBL1814399)
Show SMILES CCOC1Oc2c(Br)cc(Br)cc2C(=O)C1=CNc1cccc(c1)S(N)(=O)=O |w:16.18|
Show InChI InChI=1S/C18H16Br2N2O5S/c1-2-26-18-14(9-22-11-4-3-5-12(8-11)28(21,24)25)16(23)13-6-10(19)7-15(20)17(13)27-18/h3-9,18,22H,2H2,1H3,(H2,21,24,25)
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27n/an/an/an/an/an/an/an/a



Forman Christian College (A Chartered University)

Curated by ChEMBL


Assay Description
Inhibition of rat Ecto-5'-nucleotidase transfected in COS7 cells preincubated for 10 mins followed by AMP addition measured after 10 mins


Eur J Med Chem 115: 484-94 (2016)


BindingDB Entry DOI: 10.7270/Q2K939D7
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM92554
PNG
(Coumarin analogue, 3l)
Show SMILES O=c1oc2ccccc2cc1-c1csc(N=NCc2ccccc2OCc2ccccc2)n1 |w:15.16|
Show InChI InChI=1S/C26H19N3O3S/c30-25-21(14-19-10-4-7-13-24(19)32-25)22-17-33-26(28-22)29-27-15-20-11-5-6-12-23(20)31-16-18-8-2-1-3-9-18/h1-14,17H,15-16H2
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41n/an/an/an/an/an/an/an/a



COMSATS Institute of Information Technology



Assay Description
Inhibition assay using AChE and BuChE.


Chem Biol Drug Des 80: 605-15 (2012)


Article DOI: 10.1111/j.1747-0285.2012.01435.x
BindingDB Entry DOI: 10.7270/Q28P5Z3T
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM92543
PNG
(Coumarin analogue, 3a)
Show SMILES COc1cccc(CN=Nc2nc(cs2)-c2cc3ccccc3oc2=O)c1 |w:9.9|
Show InChI InChI=1S/C20H15N3O3S/c1-25-15-7-4-5-13(9-15)11-21-23-20-22-17(12-27-20)16-10-14-6-2-3-8-18(14)26-19(16)24/h2-10,12H,11H2,1H3
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41n/an/an/an/an/an/an/an/a



COMSATS Institute of Information Technology



Assay Description
Inhibition assay using AChE and BuChE.


Chem Biol Drug Des 80: 605-15 (2012)


Article DOI: 10.1111/j.1747-0285.2012.01435.x
BindingDB Entry DOI: 10.7270/Q28P5Z3T
More data for this
Ligand-Target Pair
Ecto-5'-nucleotidase (e5'NT)


(Homo sapiens (Human))
BDBM50165137
PNG
(CHEMBL3800324)
Show SMILES COC1Oc2c(Cl)cc(Cl)cc2C(=O)\C1=C/Nc1ccccc1S(N)(=O)=O
Show InChI InChI=1/C17H14Cl2N2O5S/c1-25-17-11(8-21-13-4-2-3-5-14(13)27(20,23)24)15(22)10-6-9(18)7-12(19)16(10)26-17/h2-8,17,21H,1H3,(H2,20,23,24)/b11-8+
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42n/an/an/an/an/an/an/an/a



Forman Christian College (A Chartered University)

Curated by ChEMBL


Assay Description
Inhibition of human Ecto-5'-nucleotidase transfected in COS7 cells preincubated for 10 mins followed by AMP addition measured after 10 mins


Eur J Med Chem 115: 484-94 (2016)


BindingDB Entry DOI: 10.7270/Q2K939D7
More data for this
Ligand-Target Pair
Ecto-5'-nucleotidase (e5'NT)


(Rattus norvegicus (Rat))
BDBM7460
PNG
(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chrome...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
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45.3n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of rat ecto-5'-nucleotidase expressed in Sf9 cells by capillary electrophoresis method


J Med Chem 53: 2076-86 (2010)


Article DOI: 10.1021/jm901851t
BindingDB Entry DOI: 10.7270/Q2DZ097V
More data for this
Ligand-Target Pair
Ecto-5'-nucleotidase (e5'NT)


(Homo sapiens (Human))
BDBM50165136
PNG
(CHEMBL3800429)
Show SMILES COC1Oc2c(Cl)cc(Cl)cc2C(=O)\C1=C/Nc1cccc(c1)S(N)(=O)=O
Show InChI InChI=1/C17H14Cl2N2O5S/c1-25-17-13(8-21-10-3-2-4-11(7-10)27(20,23)24)15(22)12-5-9(18)6-14(19)16(12)26-17/h2-8,17,21H,1H3,(H2,20,23,24)/b13-8+
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46n/an/an/an/an/an/an/an/a



Forman Christian College (A Chartered University)

Curated by ChEMBL


Assay Description
Inhibition of human Ecto-5'-nucleotidase transfected in COS7 cells preincubated for 10 mins followed by AMP addition measured after 10 mins


Eur J Med Chem 115: 484-94 (2016)


BindingDB Entry DOI: 10.7270/Q2K939D7
More data for this
Ligand-Target Pair
Ecto-5'-nucleotidase (e5'NT)


(Rattus norvegicus (Rat))
BDBM50437941
PNG
(CHEMBL1814397)
Show SMILES CCOC1Oc2ccc(F)cc2C(=O)C1=CNc1cccc(c1)S(N)(=O)=O |w:15.17|
Show InChI InChI=1S/C18H17FN2O5S/c1-2-25-18-15(17(22)14-8-11(19)6-7-16(14)26-18)10-21-12-4-3-5-13(9-12)27(20,23)24/h3-10,18,21H,2H2,1H3,(H2,20,23,24)
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47n/an/an/an/an/an/an/an/a



Forman Christian College (A Chartered University)

Curated by ChEMBL


Assay Description
Inhibition of rat Ecto-5'-nucleotidase transfected in COS7 cells preincubated for 10 mins followed by AMP addition measured after 10 mins


Eur J Med Chem 115: 484-94 (2016)


BindingDB Entry DOI: 10.7270/Q2K939D7
More data for this
Ligand-Target Pair
Intestinal alkaline phosphatase (IAP)


(Bos taurus (Cattle))
BDBM50437937
PNG
(CHEMBL2408699)
Show SMILES O=c1c(coc2ccccc12)C1Nc2ccccc2S(=O)(=O)N1
Show InChI InChI=1S/C16H12N2O4S/c19-15-10-5-1-3-7-13(10)22-9-11(15)16-17-12-6-2-4-8-14(12)23(20,21)18-16/h1-9,16-18H
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49n/an/an/an/an/an/an/an/a



Forman Christian College (A Chartered University)

Curated by ChEMBL


Assay Description
Inhibition of bovine intestinal alkaline phosphatase using p-NPP as substrate treated 10 mins before substrate addition measured after 30 mins by spe...


Eur J Med Chem 66: 438-49 (2013)


Article DOI: 10.1016/j.ejmech.2013.06.015
BindingDB Entry DOI: 10.7270/Q20K29ZH
More data for this
Ligand-Target Pair
Tissue non-specific alkaline phosphatase (TNAP)


(Bos taurus (Cattle))
BDBM50068225
PNG
(CHEMBL3403324)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NCc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C14H16N2O4S2/c1-11-2-6-14(7-3-11)22(19,20)16-10-12-4-8-13(9-5-12)21(15,17)18/h2-9,16H,10H2,1H3,(H2,15,17,18)
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50n/an/an/an/an/an/an/an/a



Forman Christian College (A Chartered University)

Curated by ChEMBL


Assay Description
Inhibition of bovine kidney non-specific alkaline phosphatase using CDP-star chemiluminescent substrate assessed as change in luminescence by spectro...


Bioorg Med Chem 23: 2435-44 (2015)


Article DOI: 10.1016/j.bmc.2015.03.054
BindingDB Entry DOI: 10.7270/Q2WW7KC8
More data for this
Ligand-Target Pair
Ecto-5'-nucleotidase (e5'NT)


(Rattus norvegicus (Rat))
BDBM50165126
PNG
(CHEMBL3797319)
Show SMILES CCOC1Oc2ccccc2C(=O)\C1=C/Nc1ccc(cc1)S(=O)(=O)Nc1ccc(OC)nn1
Show InChI InChI=1/C23H22N4O6S/c1-3-32-23-18(22(28)17-6-4-5-7-19(17)33-23)14-24-15-8-10-16(11-9-15)34(29,30)27-20-12-13-21(31-2)26-25-20/h4-14,23-24H,3H2,1-2H3,(H,25,27)/b18-14+
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52n/an/an/an/an/an/an/an/a



Forman Christian College (A Chartered University)

Curated by ChEMBL


Assay Description
Inhibition of rat Ecto-5'-nucleotidase transfected in COS7 cells preincubated for 10 mins followed by AMP addition measured after 10 mins


Eur J Med Chem 115: 484-94 (2016)


BindingDB Entry DOI: 10.7270/Q2K939D7
More data for this
Ligand-Target Pair
Ecto-5'-nucleotidase (e5'NT)


(Homo sapiens (Human))
BDBM50165143
PNG
(CHEMBL3798555)
Show SMILES CC(C)OC1Oc2ccccc2C(=O)\C1=C/Nc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1/C19H20N2O5S/c1-12(2)25-19-16(18(22)15-5-3-4-6-17(15)26-19)11-21-13-7-9-14(10-8-13)27(20,23)24/h3-12,19,21H,1-2H3,(H2,20,23,24)/b16-11+
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53n/an/an/an/an/an/an/an/a



Forman Christian College (A Chartered University)

Curated by ChEMBL


Assay Description
Inhibition of human Ecto-5'-nucleotidase transfected in COS7 cells preincubated for 10 mins followed by AMP addition measured after 10 mins


Eur J Med Chem 115: 484-94 (2016)


BindingDB Entry DOI: 10.7270/Q2K939D7
More data for this
Ligand-Target Pair
Tissue non-specific alkaline phosphatase (TNAP)


(Bos taurus (Cattle))
BDBM50068229
PNG
(CHEMBL3403327)
Show SMILES NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(F)cc2)c1
Show InChI InChI=1S/C12H11FN2O4S2/c13-9-4-6-11(7-5-9)21(18,19)15-10-2-1-3-12(8-10)20(14,16)17/h1-8,15H,(H2,14,16,17)
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60n/an/an/an/an/an/an/an/a



Forman Christian College (A Chartered University)

Curated by ChEMBL


Assay Description
Inhibition of bovine kidney non-specific alkaline phosphatase using CDP-star chemiluminescent substrate assessed as change in luminescence by spectro...


Bioorg Med Chem 23: 2435-44 (2015)


Article DOI: 10.1016/j.bmc.2015.03.054
BindingDB Entry DOI: 10.7270/Q2WW7KC8
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM92545
PNG
(Coumarin analogue, 3c)
Show SMILES Clc1ccccc1CN=Nc1nc(cs1)-c1cc2ccccc2oc1=O |w:9.10|
Show InChI InChI=1S/C19H12ClN3O2S/c20-15-7-3-1-6-13(15)10-21-23-19-22-16(11-26-19)14-9-12-5-2-4-8-17(12)25-18(14)24/h1-9,11H,10H2
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61n/an/an/an/an/an/an/an/a



COMSATS Institute of Information Technology



Assay Description
Inhibition assay using AChE and BuChE.


Chem Biol Drug Des 80: 605-15 (2012)


Article DOI: 10.1111/j.1747-0285.2012.01435.x
BindingDB Entry DOI: 10.7270/Q28P5Z3T
More data for this
Ligand-Target Pair
Ecto-5'-nucleotidase (e5'NT)


(Rattus norvegicus (Rat))
BDBM50165150
PNG
(CHEMBL3799027)
Show SMILES COC1Oc2ccc(Cl)cc2C(=O)\C1=C/Nc1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C18H25NO2/c1-11-5-6-13(9-12(11)2)15-10-14-7-8-16(19(14)3)17(15)18(20)21-4/h5-6,9,14-17H,7-8,10H2,1-4H3
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62n/an/an/an/an/an/an/an/a



Forman Christian College (A Chartered University)

Curated by ChEMBL


Assay Description
Inhibition of rat Ecto-5'-nucleotidase transfected in COS7 cells preincubated for 10 mins followed by AMP addition measured after 10 mins


Eur J Med Chem 115: 484-94 (2016)


BindingDB Entry DOI: 10.7270/Q2K939D7
More data for this
Ligand-Target Pair
Ecto-5'-nucleotidase (e5'NT)


(Homo sapiens (Human))
BDBM50165145
PNG
(CHEMBL3800455)
Show SMILES CCCCOC1Oc2ccccc2C(=O)\C1=C/Nc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1/C20H22N2O5S/c1-2-3-12-26-20-17(19(23)16-6-4-5-7-18(16)27-20)13-22-14-8-10-15(11-9-14)28(21,24)25/h4-11,13,20,22H,2-3,12H2,1H3,(H2,21,24,25)/b17-13+
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63n/an/an/an/an/an/an/an/a



Forman Christian College (A Chartered University)

Curated by ChEMBL


Assay Description
Inhibition of human Ecto-5'-nucleotidase transfected in COS7 cells preincubated for 10 mins followed by AMP addition measured after 10 mins


Eur J Med Chem 115: 484-94 (2016)


BindingDB Entry DOI: 10.7270/Q2K939D7
More data for this
Ligand-Target Pair
Ecto-5'-nucleotidase (e5'NT)


(Homo sapiens (Human))
BDBM50165150
PNG
(CHEMBL3799027)
Show SMILES COC1Oc2ccc(Cl)cc2C(=O)\C1=C/Nc1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C18H25NO2/c1-11-5-6-13(9-12(11)2)15-10-14-7-8-16(19(14)3)17(15)18(20)21-4/h5-6,9,14-17H,7-8,10H2,1-4H3
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64n/an/an/an/an/an/an/an/a



Forman Christian College (A Chartered University)

Curated by ChEMBL


Assay Description
Inhibition of human Ecto-5'-nucleotidase transfected in COS7 cells preincubated for 10 mins followed by AMP addition measured after 10 mins


Eur J Med Chem 115: 484-94 (2016)


BindingDB Entry DOI: 10.7270/Q2K939D7
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM92544
PNG
(Coumarin analogue, 3b)
Show SMILES COc1ccc(CN=Nc2nc(cs2)-c2cc3ccccc3oc2=O)cc1 |w:8.8|
Show InChI InChI=1S/C20H15N3O3S/c1-25-15-8-6-13(7-9-15)11-21-23-20-22-17(12-27-20)16-10-14-4-2-3-5-18(14)26-19(16)24/h2-10,12H,11H2,1H3
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64n/an/an/an/an/an/an/an/a



COMSATS Institute of Information Technology



Assay Description
Inhibition assay using AChE and BuChE.


Chem Biol Drug Des 80: 605-15 (2012)


Article DOI: 10.1111/j.1747-0285.2012.01435.x
BindingDB Entry DOI: 10.7270/Q28P5Z3T
More data for this
Ligand-Target Pair
Tissue non-specific alkaline phosphatase (TNAP)


(Bos taurus (Cattle))
BDBM50428400
PNG
(CA inhibitor, 2 | CHEMBL182659 | [(4-Methylphenyl)...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)Nc1ccccc1
Show InChI InChI=1S/C13H13NO2S/c1-11-7-9-13(10-8-11)17(15,16)14-12-5-3-2-4-6-12/h2-10,14H,1H3
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70n/an/an/an/an/an/an/an/a



Forman Christian College (A Chartered University)

Curated by ChEMBL


Assay Description
Inhibition of bovine kidney non-specific alkaline phosphatase using CDP-star chemiluminescent substrate assessed as change in luminescence by spectro...


Bioorg Med Chem 23: 2435-44 (2015)


Article DOI: 10.1016/j.bmc.2015.03.054
BindingDB Entry DOI: 10.7270/Q2WW7KC8
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM92548
PNG
(Coumarin analogue, 3f)
Show SMILES Brc1cccc(CN=Nc2nc(cs2)-c2cc3ccccc3oc2=O)c1 |w:8.8|
Show InChI InChI=1S/C19H12BrN3O2S/c20-14-6-3-4-12(8-14)10-21-23-19-22-16(11-26-19)15-9-13-5-1-2-7-17(13)25-18(15)24/h1-9,11H,10H2
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71n/an/an/an/an/an/an/an/a



COMSATS Institute of Information Technology



Assay Description
Inhibition assay using AChE and BuChE.


Chem Biol Drug Des 80: 605-15 (2012)


Article DOI: 10.1111/j.1747-0285.2012.01435.x
BindingDB Entry DOI: 10.7270/Q28P5Z3T
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM92553
PNG
(Coumarin analogue, 3k)
Show SMILES COc1cc(CN=Nc2nc(cs2)-c2cc3ccccc3oc2=O)cc(OC)c1O |w:7.7|
Show InChI InChI=1S/C21H17N3O5S/c1-27-17-7-12(8-18(28-2)19(17)25)10-22-24-21-23-15(11-30-21)14-9-13-5-3-4-6-16(13)29-20(14)26/h3-9,11,25H,10H2,1-2H3
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72n/an/an/an/an/an/an/an/a



COMSATS Institute of Information Technology



Assay Description
Inhibition assay using AChE and BuChE.


Chem Biol Drug Des 80: 605-15 (2012)


Article DOI: 10.1111/j.1747-0285.2012.01435.x
BindingDB Entry DOI: 10.7270/Q28P5Z3T
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM92551
PNG
(Coumarin analogue, 3i)
Show SMILES CN(C)c1ccc(CN=Nc2nc(cs2)-c2cc3ccccc3oc2=O)cc1 |w:9.9|
Show InChI InChI=1S/C21H18N4O2S/c1-25(2)16-9-7-14(8-10-16)12-22-24-21-23-18(13-28-21)17-11-15-5-3-4-6-19(15)27-20(17)26/h3-11,13H,12H2,1-2H3
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72n/an/an/an/an/an/an/an/a



COMSATS Institute of Information Technology



Assay Description
Inhibition assay using AChE and BuChE.


Chem Biol Drug Des 80: 605-15 (2012)


Article DOI: 10.1111/j.1747-0285.2012.01435.x
BindingDB Entry DOI: 10.7270/Q28P5Z3T
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM92549
PNG
(Coumarin analogue, 3g)
Show SMILES Brc1ccc(CN=Nc2nc(cs2)-c2cc3ccccc3oc2=O)cc1 |w:7.7|
Show InChI InChI=1S/C19H12BrN3O2S/c20-14-7-5-12(6-8-14)10-21-23-19-22-16(11-26-19)15-9-13-3-1-2-4-17(13)25-18(15)24/h1-9,11H,10H2
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74n/an/an/an/an/an/an/an/a



COMSATS Institute of Information Technology



Assay Description
Inhibition assay using AChE and BuChE.


Chem Biol Drug Des 80: 605-15 (2012)


Article DOI: 10.1111/j.1747-0285.2012.01435.x
BindingDB Entry DOI: 10.7270/Q28P5Z3T
More data for this
Ligand-Target Pair
Tissue non-specific alkaline phosphatase (TNAP)


(Bos taurus (Cattle))
BDBM50165140
PNG
(CHEMBL3797297)
Show SMILES COC1Oc2ccc(C)cc2C(=O)\C1=C/Nc1ccccc1S(N)(=O)=O
Show InChI InChI=1/C18H18N2O5S/c1-11-7-8-15-12(9-11)17(21)13(18(24-2)25-15)10-20-14-5-3-4-6-16(14)26(19,22)23/h3-10,18,20H,1-2H3,(H2,19,22,23)/b13-10+
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78n/an/an/an/an/an/an/an/a



Forman Christian College (A Chartered University)

Curated by ChEMBL


Assay Description
Inhibition of bovine tissue non-specific alkaline phosphatase preincubated for 3 to 5 mins followed by CDP-star substrate addition measured after 15 ...


Eur J Med Chem 115: 484-94 (2016)


BindingDB Entry DOI: 10.7270/Q2K939D7
More data for this
Ligand-Target Pair
Ecto-5'-nucleotidase (e5'NT)


(Homo sapiens (Human))
BDBM50165148
PNG
(CHEMBL3797640)
Show SMILES COC1Oc2ccc(Cl)cc2C(=O)\C1=C/Nc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1/C17H15ClN2O5S/c1-24-17-14(16(21)13-8-10(18)2-7-15(13)25-17)9-20-11-3-5-12(6-4-11)26(19,22)23/h2-9,17,20H,1H3,(H2,19,22,23)/b14-9+
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79n/an/an/an/an/an/an/an/a



Forman Christian College (A Chartered University)

Curated by ChEMBL


Assay Description
Inhibition of human Ecto-5'-nucleotidase transfected in COS7 cells preincubated for 10 mins followed by AMP addition measured after 10 mins


Eur J Med Chem 115: 484-94 (2016)


BindingDB Entry DOI: 10.7270/Q2K939D7
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM92550
PNG
(Coumarin analogue, 3h)
Show SMILES O=c1oc2ccccc2cc1-c1csc(N=NCc2ccc(cc2)N(=O)=O)n1 |w:15.16|
Show InChI InChI=1S/C19H12N4O4S/c24-18-15(9-13-3-1-2-4-17(13)27-18)16-11-28-19(21-16)22-20-10-12-5-7-14(8-6-12)23(25)26/h1-9,11H,10H2
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81n/an/an/an/an/an/an/an/a



COMSATS Institute of Information Technology



Assay Description
Inhibition assay using AChE and BuChE.


Chem Biol Drug Des 80: 605-15 (2012)


Article DOI: 10.1111/j.1747-0285.2012.01435.x
BindingDB Entry DOI: 10.7270/Q28P5Z3T
More data for this
Ligand-Target Pair
Ecto-5'-nucleotidase (e5'NT)


(Rattus norvegicus (Rat))
BDBM50165148
PNG
(CHEMBL3797640)
Show SMILES COC1Oc2ccc(Cl)cc2C(=O)\C1=C/Nc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1/C17H15ClN2O5S/c1-24-17-14(16(21)13-8-10(18)2-7-15(13)25-17)9-20-11-3-5-12(6-4-11)26(19,22)23/h2-9,17,20H,1H3,(H2,19,22,23)/b14-9+
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81n/an/an/an/an/an/an/an/a



Forman Christian College (A Chartered University)

Curated by ChEMBL


Assay Description
Inhibition of rat Ecto-5'-nucleotidase transfected in COS7 cells preincubated for 10 mins followed by AMP addition measured after 10 mins


Eur J Med Chem 115: 484-94 (2016)


BindingDB Entry DOI: 10.7270/Q2K939D7
More data for this
Ligand-Target Pair
Intestinal alkaline phosphatase (IAP)


(Bos taurus (Cattle))
BDBM50437931
PNG
(CHEMBL2408705)
Show SMILES CCOC1Oc2ccccc2C(=O)C1=CNc1ccc(cc1)S(=O)(=O)Nc1nnc(C)s1 |w:14.16|
Show InChI InChI=1S/C21H20N4O5S2/c1-3-29-20-17(19(26)16-6-4-5-7-18(16)30-20)12-22-14-8-10-15(11-9-14)32(27,28)25-21-24-23-13(2)31-21/h4-12,20,22H,3H2,1-2H3,(H,24,25)
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85n/an/an/an/an/an/an/an/a



Forman Christian College (A Chartered University)

Curated by ChEMBL


Assay Description
Inhibition of bovine intestinal alkaline phosphatase using p-NPP as substrate treated 10 mins before substrate addition measured after 30 mins by spe...


Eur J Med Chem 66: 438-49 (2013)


Article DOI: 10.1016/j.ejmech.2013.06.015
BindingDB Entry DOI: 10.7270/Q20K29ZH
More data for this
Ligand-Target Pair
Ecto-5'-nucleotidase (e5'NT)


(Rattus norvegicus (Rat))
BDBM50165137
PNG
(CHEMBL3800324)
Show SMILES COC1Oc2c(Cl)cc(Cl)cc2C(=O)\C1=C/Nc1ccccc1S(N)(=O)=O
Show InChI InChI=1/C17H14Cl2N2O5S/c1-25-17-11(8-21-13-4-2-3-5-14(13)27(20,23)24)15(22)10-6-9(18)7-12(19)16(10)26-17/h2-8,17,21H,1H3,(H2,20,23,24)/b11-8+
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87n/an/an/an/an/an/an/an/a



Forman Christian College (A Chartered University)

Curated by ChEMBL


Assay Description
Inhibition of rat Ecto-5'-nucleotidase transfected in COS7 cells preincubated for 10 mins followed by AMP addition measured after 10 mins


Eur J Med Chem 115: 484-94 (2016)


BindingDB Entry DOI: 10.7270/Q2K939D7
More data for this
Ligand-Target Pair
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM50356190
PNG
(CHEMBL193474)
Show SMILES NC(=[SH+])[N-][N-][CH+]c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C8H7N4O2S/c9-8(15)11-10-5-6-2-1-3-7(4-6)12(13)14/h1-5H,(H2-,9,11,15)/q-1/p+1
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90n/an/an/an/an/an/an/an/a



COMSATS Institute of Information Technology

Curated by ChEMBL


Assay Description
Inhibition of jack bean urease assessed as ammonia production after 30 mins by indophenol method


Eur J Med Chem 46: 5473-9 (2011)


Article DOI: 10.1016/j.ejmech.2011.09.009
BindingDB Entry DOI: 10.7270/Q2GM87QH
More data for this
Ligand-Target Pair
Ecto-5'-nucleotidase (e5'NT)


(Homo sapiens (Human))
BDBM50165129
PNG
(CHEMBL3799469)
Show SMILES COC1Oc2ccccc2C(=O)\C1=C/Nc1ccccc1S(N)(=O)=O
Show InChI InChI=1/C17H16N2O5S/c1-23-17-12(16(20)11-6-2-4-8-14(11)24-17)10-19-13-7-3-5-9-15(13)25(18,21)22/h2-10,17,19H,1H3,(H2,18,21,22)/b12-10+
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91n/an/an/an/an/an/an/an/a



Forman Christian College (A Chartered University)

Curated by ChEMBL


Assay Description
Inhibition of human Ecto-5'-nucleotidase transfected in COS7 cells preincubated for 10 mins followed by AMP addition measured after 10 mins


Eur J Med Chem 115: 484-94 (2016)


BindingDB Entry DOI: 10.7270/Q2K939D7
More data for this
Ligand-Target Pair
Ecto-5'-nucleotidase (e5'NT)


(Rattus norvegicus (Rat))
BDBM50437946
PNG
(CHEMBL1814392)
Show SMILES CCOC1Oc2ccc(F)cc2C(=O)C1=CNc1ccc(cc1)S(N)(=O)=O |w:15.17|
Show InChI InChI=1S/C18H17FN2O5S/c1-2-25-18-15(17(22)14-9-11(19)3-8-16(14)26-18)10-21-12-4-6-13(7-5-12)27(20,23)24/h3-10,18,21H,2H2,1H3,(H2,20,23,24)
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101n/an/an/an/an/an/an/an/a



Forman Christian College (A Chartered University)

Curated by ChEMBL


Assay Description
Inhibition of rat Ecto-5'-nucleotidase transfected in COS7 cells preincubated for 10 mins followed by AMP addition measured after 10 mins


Eur J Med Chem 115: 484-94 (2016)


BindingDB Entry DOI: 10.7270/Q2K939D7
More data for this
Ligand-Target Pair
Ecto-5'-nucleotidase (e5'NT)


(Rattus norvegicus (Rat))
BDBM50165149
PNG
(CHEMBL3799691)
Show SMILES COC1Oc2ccc(Cl)cc2C(=O)\C1=C/Nc1cccc(c1)S(N)(=O)=O
Show InChI InChI=1/C17H15ClN2O5S/c1-24-17-14(16(21)13-7-10(18)5-6-15(13)25-17)9-20-11-3-2-4-12(8-11)26(19,22)23/h2-9,17,20H,1H3,(H2,19,22,23)/b14-9+
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113n/an/an/an/an/an/an/an/a



Forman Christian College (A Chartered University)

Curated by ChEMBL


Assay Description
Inhibition of rat Ecto-5'-nucleotidase transfected in COS7 cells preincubated for 10 mins followed by AMP addition measured after 10 mins


Eur J Med Chem 115: 484-94 (2016)


BindingDB Entry DOI: 10.7270/Q2K939D7
More data for this
Ligand-Target Pair
Ecto-5'-nucleotidase (e5'NT)


(Rattus norvegicus (Rat))
BDBM50165129
PNG
(CHEMBL3799469)
Show SMILES COC1Oc2ccccc2C(=O)\C1=C/Nc1ccccc1S(N)(=O)=O
Show InChI InChI=1/C17H16N2O5S/c1-23-17-12(16(20)11-6-2-4-8-14(11)24-17)10-19-13-7-3-5-9-15(13)25(18,21)22/h2-10,17,19H,1H3,(H2,18,21,22)/b12-10+
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114n/an/an/an/an/an/an/an/a



Forman Christian College (A Chartered University)

Curated by ChEMBL


Assay Description
Inhibition of rat Ecto-5'-nucleotidase transfected in COS7 cells preincubated for 10 mins followed by AMP addition measured after 10 mins


Eur J Med Chem 115: 484-94 (2016)


BindingDB Entry DOI: 10.7270/Q2K939D7
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50300874
PNG
((2R,3R,4S,5R)-2-(6-amino-2-(benzylthio)-9H-purin-9...)
Show SMILES Nc1nc(SCc2ccccc2)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C17H19N5O4S/c18-14-11-15(21-17(20-14)27-7-9-4-2-1-3-5-9)22(8-19-11)16-13(25)12(24)10(6-23)26-16/h1-5,8,10,12-13,16,23-25H,6-7H2,(H2,18,20,21)/t10-,12-,13-,16-/m1/s1
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120n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]PSB-11 from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins


J Med Chem 52: 7669-77 (2009)


Article DOI: 10.1021/jm900538v
BindingDB Entry DOI: 10.7270/Q2J10379
More data for this
Ligand-Target Pair
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM50356195
PNG
(CHEMBL241902)
Show SMILES CN(C)c1ccc(C=NNC(N)=S)cc1 |w:7.6|
Show InChI InChI=1S/C10H14N4S/c1-14(2)9-5-3-8(4-6-9)7-12-13-10(11)15/h3-7H,1-2H3,(H3,11,13,15)
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122n/an/an/an/an/an/an/an/a



COMSATS Institute of Information Technology

Curated by ChEMBL


Assay Description
Inhibition of jack bean urease assessed as ammonia production after 30 mins by indophenol method


Eur J Med Chem 46: 5473-9 (2011)


Article DOI: 10.1016/j.ejmech.2011.09.009
BindingDB Entry DOI: 10.7270/Q2GM87QH
More data for this
Ligand-Target Pair
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM53627
PNG
(1-[[(E)-(5-oxidanyl-6-oxidanylidene-cyclohexa-2,4-...)
Show SMILES NC(=S)NN=Cc1cccc(O)c1O |w:4.3|
Show InChI InChI=1S/C8H9N3O2S/c9-8(14)11-10-4-5-2-1-3-6(12)7(5)13/h1-4,12-13H,(H3,9,11,14)
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127n/an/an/an/an/an/an/an/a



COMSATS Institute of Information Technology

Curated by ChEMBL


Assay Description
Inhibition of jack bean urease assessed as ammonia production after 30 mins by indophenol method


Eur J Med Chem 46: 5473-9 (2011)


Article DOI: 10.1016/j.ejmech.2011.09.009
BindingDB Entry DOI: 10.7270/Q2GM87QH
More data for this
Ligand-Target Pair
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM50356192
PNG
(CHEMBL241894)
Show SMILES COc1cccc(C=NNC(N)=S)c1 |w:7.6|
Show InChI InChI=1S/C9H11N3OS/c1-13-8-4-2-3-7(5-8)6-11-12-9(10)14/h2-6H,1H3,(H3,10,12,14)
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127n/an/an/an/an/an/an/an/a



COMSATS Institute of Information Technology

Curated by ChEMBL


Assay Description
Inhibition of jack bean urease assessed as ammonia production after 30 mins by indophenol method


Eur J Med Chem 46: 5473-9 (2011)


Article DOI: 10.1016/j.ejmech.2011.09.009
BindingDB Entry DOI: 10.7270/Q2GM87QH
More data for this
Ligand-Target Pair
Tissue non-specific alkaline phosphatase (TNAP)


(Bos taurus (Cattle))
BDBM50068230
PNG
(CHEMBL3403329)
Show SMILES CCOc1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1
Show InChI InChI=1S/C15H17NO3S/c1-3-19-14-8-6-13(7-9-14)16-20(17,18)15-10-4-12(2)5-11-15/h4-11,16H,3H2,1-2H3
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128n/an/an/an/an/an/an/an/a



Forman Christian College (A Chartered University)

Curated by ChEMBL


Assay Description
Inhibition of bovine kidney non-specific alkaline phosphatase using CDP-star chemiluminescent substrate assessed as change in luminescence by spectro...


Bioorg Med Chem 23: 2435-44 (2015)


Article DOI: 10.1016/j.bmc.2015.03.054
BindingDB Entry DOI: 10.7270/Q2WW7KC8
More data for this
Ligand-Target Pair
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