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Compile Data Set for Download or QSAR

Found 177 hits from COMSATS Institute of Information Technology   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
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)
Cholinesterase


(Homo sapiens (human))
BDBM92543
PNG
(Coumarin analogue, 3a)
Show SMILES COc1cccc(CN=Nc2nc(cs2)-c2cc3ccccc3oc2=O)c1
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
Cholinesterase


(Homo sapiens (human))
BDBM92554
PNG
(Coumarin analogue, 3l)
Show SMILES O=c1oc2ccccc2cc1-c1csc(N=NCc2ccccc2OCc2ccccc2)n1
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))
BDBM92545
PNG
(Coumarin analogue, 3c)
Show SMILES Clc1ccccc1CN=Nc1nc(cs1)-c1cc2ccccc2oc1=O
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
Cholinesterase


(Homo sapiens (human))
BDBM92544
PNG
(Coumarin analogue, 3b)
Show SMILES COc1ccc(CN=Nc2nc(cs2)-c2cc3ccccc3oc2=O)cc1
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
Cholinesterase


(Homo sapiens (human))
BDBM92548
PNG
(Coumarin analogue, 3f)
Show SMILES Brc1cccc(CN=Nc2nc(cs2)-c2cc3ccccc3oc2=O)c1
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))
BDBM92551
PNG
(Coumarin analogue, 3i)
Show SMILES CN(C)c1ccc(CN=Nc2nc(cs2)-c2cc3ccccc3oc2=O)cc1
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))
BDBM92553
PNG
(Coumarin analogue, 3k)
Show SMILES COc1cc(CN=Nc2nc(cs2)-c2cc3ccccc3oc2=O)cc(OC)c1O
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))
BDBM92549
PNG
(Coumarin analogue, 3g)
Show SMILES Brc1ccc(CN=Nc2nc(cs2)-c2cc3ccccc3oc2=O)cc1
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
Cholinesterase


(Homo sapiens (human))
BDBM92550
PNG
(Coumarin analogue, 3h)
Show SMILES O=c1oc2ccccc2cc1-c1csc(N=NCc2ccc(cc2)N(=O)=O)n1
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
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
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM50356195
PNG
(CHEMBL241902)
Show SMILES CN(C)c1ccc(C=NNC(N)=S)cc1
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))
BDBM50356192
PNG
(CHEMBL241894)
Show SMILES COc1cccc(C=NNC(N)=S)c1
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
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
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
Cholinesterase


(Homo sapiens (human))
BDBM92546
PNG
(Coumarin analogue, 3d)
Show SMILES Clc1cccc(CN=Nc2nc(cs2)-c2cc3ccccc3oc2=O)c1
Show InChI InChI=1S/C19H12ClN3O2S/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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131n/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
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM50356201
PNG
(CHEMBL1910224)
Show SMILES COc1cc(C=NNC(N)=S)cc(OC)c1O
Show InChI InChI=1S/C10H13N3O3S/c1-15-7-3-6(5-12-13-10(11)17)4-8(16-2)9(7)14/h3-5,14H,1-2H3,(H3,11,13,17)
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134n/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))
BDBM50356197
PNG
(CHEMBL1910221)
Show SMILES NC(=S)NN=Cc1ccccc1OCc1ccccc1
Show InChI InChI=1S/C15H15N3OS/c16-15(20)18-17-10-13-8-4-5-9-14(13)19-11-12-6-2-1-3-7-12/h1-10H,11H2,(H3,16,18,20)
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152n/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))
BDBM50356186
PNG
(CHEMBL239452)
Show SMILES NC(=S)NN=Cc1ccccc1Cl
Show InChI InChI=1S/C8H8ClN3S/c9-7-4-2-1-3-6(7)5-11-12-8(10)13/h1-5H,(H3,10,12,13)
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170n/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
Cholinesterase


(Homo sapiens (human))
BDBM92547
PNG
(Coumarin analogue, 3e)
Show SMILES Clc1ccc(CN=Nc2nc(cs2)-c2cc3ccccc3oc2=O)cc1
Show InChI InChI=1S/C19H12ClN3O2S/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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181n/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
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM50356198
PNG
(CHEMBL1910222)
Show SMILES COc1ccc(C=NNC(N)=S)cc1OCc1ccccc1
Show InChI InChI=1S/C16H17N3O2S/c1-20-14-8-7-13(10-18-19-16(17)22)9-15(14)21-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H3,17,19,22)
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191n/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
Cholinesterase


(Homo sapiens (human))
BDBM92552
PNG
(Coumarin analogue, 3j)
Show SMILES COc1cc(CN=Nc2nc(cs2)-c2cc3ccccc3oc2=O)cc(OC)c1OC
Show InChI InChI=1S/C22H19N3O5S/c1-27-18-8-13(9-19(28-2)20(18)29-3)11-23-25-22-24-16(12-31-22)15-10-14-6-4-5-7-17(14)30-21(15)26/h4-10,12H,11H2,1-3H3
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212n/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
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM50356199
PNG
(CHEMBL242113)
Show SMILES NC(=S)NN=Cc1ccc(O)cc1
Show InChI InChI=1S/C8H9N3OS/c9-8(13)11-10-5-6-1-3-7(12)4-2-6/h1-5,12H,(H3,9,11,13)
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391n/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))
BDBM50356188
PNG
(CHEMBL391982)
Show SMILES NC(=S)NN=Cc1ccc(Cl)cc1
Show InChI InChI=1S/C8H8ClN3S/c9-7-3-1-6(2-4-7)5-11-12-8(10)13/h1-5H,(H3,10,12,13)
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398n/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))
BDBM50356196
PNG
(CHEMBL1276230)
Show SMILES NC(=S)NN=CC=Cc1ccccc1
Show InChI InChI=1S/C10H11N3S/c11-10(14)13-12-8-4-7-9-5-2-1-3-6-9/h1-8H,(H3,11,13,14)
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407n/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))
BDBM50356202
PNG
(CHEMBL1910225)
Show SMILES CC=CC=NNC(N)=S
Show InChI InChI=1S/C5H9N3S/c1-2-3-4-7-8-5(6)9/h2-4H,1H3,(H3,6,8,9)
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430n/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))
BDBM50356191
PNG
(CHEMBL193804)
Show SMILES NC(=[SH+])[N-][N-][CH+]c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C8H7N4O2S/c9-8(15)11-10-5-6-1-3-7(4-2-6)12(13)14/h1-5H,(H2-,9,11,15)/q-1/p+1
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497n/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))
BDBM50356187
PNG
(CHEMBL1269725)
Show SMILES NC(=S)NN=Cc1cccc(Cl)c1
Show InChI InChI=1S/C8H8ClN3S/c9-7-3-1-2-6(4-7)5-11-12-8(10)13/h1-5H,(H3,10,12,13)
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625n/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))
BDBM50114665
PNG
(2-(trifluoromethyl)benzaldehyde thiosemicarbazone ...)
Show SMILES NC(=S)NN=Cc1cccc(Br)c1
Show InChI InChI=1S/C8H8BrN3S/c9-7-3-1-2-6(4-7)5-11-12-8(10)13/h1-5H,(H3,10,12,13)
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670n/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))
BDBM50356189
PNG
(CHEMBL1910220)
Show SMILES NC(=S)NN=Cc1ccc(Br)cc1
Show InChI InChI=1S/C8H8BrN3S/c9-7-3-1-6(2-4-7)5-11-12-8(10)13/h1-5H,(H3,10,12,13)
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770n/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))
BDBM50356193
PNG
(CHEMBL398206)
Show SMILES COc1ccc(C=NNC(N)=S)cc1
Show InChI InChI=1S/C9H11N3OS/c1-13-8-4-2-7(3-5-8)6-11-12-9(10)14/h2-6H,1H3,(H3,10,12,14)
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807n/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))
BDBM50356194
PNG
(CHEMBL499789)
Show SMILES COc1cc(C=NNC(N)=S)cc(OC)c1OC
Show InChI InChI=1S/C11H15N3O3S/c1-15-8-4-7(6-13-14-11(12)18)5-9(16-2)10(8)17-3/h4-6H,1-3H3,(H3,12,14,18)
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910n/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
Acetylcholinesterase


(Homo sapiens (human))
BDBM92548
PNG
(Coumarin analogue, 3f)
Show SMILES Brc1cccc(CN=Nc2nc(cs2)-c2cc3ccccc3oc2=O)c1
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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1.05E+3n/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
Acetylcholinesterase


(Homo sapiens (human))
BDBM92544
PNG
(Coumarin analogue, 3b)
Show SMILES COc1ccc(CN=Nc2nc(cs2)-c2cc3ccccc3oc2=O)cc1
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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1.25E+3n/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
Acetylcholinesterase


(Homo sapiens (human))
BDBM92553
PNG
(Coumarin analogue, 3k)
Show SMILES COc1cc(CN=Nc2nc(cs2)-c2cc3ccccc3oc2=O)cc(OC)c1O
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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1.55E+3n/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
Acetylcholinesterase


(Homo sapiens (human))
BDBM92547
PNG
(Coumarin analogue, 3e)
Show SMILES Clc1ccc(CN=Nc2nc(cs2)-c2cc3ccccc3oc2=O)cc1
Show InChI InChI=1S/C19H12ClN3O2S/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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1.62E+3n/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
Acetylcholinesterase


(Homo sapiens (human))
BDBM92550
PNG
(Coumarin analogue, 3h)
Show SMILES O=c1oc2ccccc2cc1-c1csc(N=NCc2ccc(cc2)N(=O)=O)n1
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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1.81E+3n/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
Acetylcholinesterase


(Homo sapiens (human))
BDBM92549
PNG
(Coumarin analogue, 3g)
Show SMILES Brc1ccc(CN=Nc2nc(cs2)-c2cc3ccccc3oc2=O)cc1
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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2.47E+3n/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
Acetylcholinesterase


(Homo sapiens (human))
BDBM92546
PNG
(Coumarin analogue, 3d)
Show SMILES Clc1cccc(CN=Nc2nc(cs2)-c2cc3ccccc3oc2=O)c1
Show InChI InChI=1S/C19H12ClN3O2S/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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3.09E+3n/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
Acetylcholinesterase


(Homo sapiens (human))
BDBM92545
PNG
(Coumarin analogue, 3c)
Show SMILES Clc1ccccc1CN=Nc1nc(cs1)-c1cc2ccccc2oc1=O
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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5.41E+3n/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
Acetylcholinesterase


(Homo sapiens (human))
BDBM92552
PNG
(Coumarin analogue, 3j)
Show SMILES COc1cc(CN=Nc2nc(cs2)-c2cc3ccccc3oc2=O)cc(OC)c1OC
Show InChI InChI=1S/C22H19N3O5S/c1-27-18-8-13(9-19(28-2)20(18)29-3)11-23-25-22-24-16(12-31-22)15-10-14-6-4-5-7-17(14)30-21(15)26/h4-10,12H,11H2,1-3H3
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5.61E+3n/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))
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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6.32E+3n/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
Acetylcholinesterase


(Homo sapiens (human))
BDBM92543
PNG
(Coumarin analogue, 3a)
Show SMILES COc1cccc(CN=Nc2nc(cs2)-c2cc3ccccc3oc2=O)c1
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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7.17E+3n/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
Acetylcholinesterase


(Homo sapiens (human))
BDBM92554
PNG
(Coumarin analogue, 3l)
Show SMILES O=c1oc2ccccc2cc1-c1csc(N=NCc2ccccc2OCc2ccccc2)n1
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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7.47E+3n/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
Acetylcholinesterase


(Homo sapiens (human))
BDBM92551
PNG
(Coumarin analogue, 3i)
Show SMILES CN(C)c1ccc(CN=Nc2nc(cs2)-c2cc3ccccc3oc2=O)cc1
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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9.96E+3n/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
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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1.96E+4n/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
Acetylcholinesterase


(Homo sapiens (human))
BDBM50022775
PNG
((m-Hydroxyphenyl)trimethylammonium dimethylcarbama...)
Show SMILES CN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C
Show InChI InChI=1S/C12H19N2O2/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5/h6-9H,1-5H3/q+1
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2.30E+4n/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))
BDBM50022775
PNG
((m-Hydroxyphenyl)trimethylammonium dimethylcarbama...)
Show SMILES CN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C
Show InChI InChI=1S/C12H19N2O2/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5/h6-9H,1-5H3/q+1
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4.80E+4n/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
Carbonic anhydrase


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



COMSATS Institute of Information Technology

Curated by ChEMBL


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


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


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


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



COMSATS Institute of Information Technology

Curated by ChEMBL


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


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


Article DOI: 10.1016/j.ejmech.2014.03.023
BindingDB Entry DOI: 10.7270/Q2PN975X
More data for this
Ligand-Target Pair
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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n/an/a 102n/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
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