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Compile Data Set for Download or QSAR

Found 119 hits from Bar Ilan University   
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
Papain


(Carica papaya)
BDBM50265074
PNG
(CHEMBL525792 | Cbz-Phe-[Gly-cis epoxy-Gly]-Ala-Ala...)
Show SMILES COC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)C[C@H]1O[C@H]1CNC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C29H36N4O8/c1-18(26(35)32-19(2)28(37)39-3)31-25(34)15-23-24(41-23)16-30-27(36)22(14-20-10-6-4-7-11-20)33-29(38)40-17-21-12-8-5-9-13-21/h4-13,18-19,22-24H,14-17H2,1-3H3,(H,30,36)(H,31,34)(H,32,35)(H,33,38)/t18-,19-,22-,23+,24-/m0/s1
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1.80E+4n/an/an/an/an/an/an/an/a



Bar Ilan University

Curated by ChEMBL


Assay Description
Binding affinity to Carica papaya papain treated up to 2 hrs at 25 degC by Dixon plot


Bioorg Med Chem 16: 9032-9 (2008)


Article DOI: 10.1016/j.bmc.2008.08.031
BindingDB Entry DOI: 10.7270/Q2XP74SH
More data for this
Ligand-Target Pair
Papain


(Carica papaya)
BDBM50265073
PNG
(CHEMBL500638 | Cbz-Phe-[Gly-trans epoxy-Gly]-Ala-A...)
Show SMILES COC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)C[C@@H]1O[C@H]1CNC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C29H36N4O8/c1-18(26(35)32-19(2)28(37)39-3)31-25(34)15-23-24(41-23)16-30-27(36)22(14-20-10-6-4-7-11-20)33-29(38)40-17-21-12-8-5-9-13-21/h4-13,18-19,22-24H,14-17H2,1-3H3,(H,30,36)(H,31,34)(H,32,35)(H,33,38)/t18-,19-,22-,23-,24-/m0/s1
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7.30E+4n/an/an/an/an/an/an/an/a



Bar Ilan University

Curated by ChEMBL


Assay Description
Binding affinity to Carica papaya papain treated up to 2 hrs at 25 degC by Dixon plot


Bioorg Med Chem 16: 9032-9 (2008)


Article DOI: 10.1016/j.bmc.2008.08.031
BindingDB Entry DOI: 10.7270/Q2XP74SH
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM50265074
PNG
(CHEMBL525792 | Cbz-Phe-[Gly-cis epoxy-Gly]-Ala-Ala...)
Show SMILES COC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)C[C@H]1O[C@H]1CNC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C29H36N4O8/c1-18(26(35)32-19(2)28(37)39-3)31-25(34)15-23-24(41-23)16-30-27(36)22(14-20-10-6-4-7-11-20)33-29(38)40-17-21-12-8-5-9-13-21/h4-13,18-19,22-24H,14-17H2,1-3H3,(H,30,36)(H,31,34)(H,32,35)(H,33,38)/t18-,19-,22-,23+,24-/m0/s1
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9.40E+4n/an/an/an/an/an/an/an/a



Bar Ilan University

Curated by ChEMBL


Assay Description
Binding affinity to cathepsin B (unknown origin) treated up to 2 hrs at 37degC by Dixon plot


Bioorg Med Chem 16: 9032-9 (2008)


Article DOI: 10.1016/j.bmc.2008.08.031
BindingDB Entry DOI: 10.7270/Q2XP74SH
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM50265073
PNG
(CHEMBL500638 | Cbz-Phe-[Gly-trans epoxy-Gly]-Ala-A...)
Show SMILES COC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)C[C@@H]1O[C@H]1CNC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C29H36N4O8/c1-18(26(35)32-19(2)28(37)39-3)31-25(34)15-23-24(41-23)16-30-27(36)22(14-20-10-6-4-7-11-20)33-29(38)40-17-21-12-8-5-9-13-21/h4-13,18-19,22-24H,14-17H2,1-3H3,(H,30,36)(H,31,34)(H,32,35)(H,33,38)/t18-,19-,22-,23-,24-/m0/s1
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2.44E+5n/an/an/an/an/an/an/an/a



Bar Ilan University

Curated by ChEMBL


Assay Description
Binding affinity to cathepsin B (unknown origin) treated up to 2 hrs at 37degC by Dixon plot


Bioorg Med Chem 16: 9032-9 (2008)


Article DOI: 10.1016/j.bmc.2008.08.031
BindingDB Entry DOI: 10.7270/Q2XP74SH
More data for this
Ligand-Target Pair
Papain


(Carica papaya)
BDBM50265075
PNG
(CHEMBL498580 | Cbz-Phe-Gly-epoxide)
Show SMILES O=C(N[C@@H](Cc1ccccc1)C(=O)NCC1CO1)OCc1ccccc1
Show InChI InChI=1S/C20H22N2O4/c23-19(21-12-17-14-25-17)18(11-15-7-3-1-4-8-15)22-20(24)26-13-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2,(H,21,23)(H,22,24)/t17?,18-/m0/s1
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3.90E+5n/an/an/an/an/an/an/an/a



Bar Ilan University

Curated by ChEMBL


Assay Description
Binding affinity to Carica papaya papain treated up to 2 hrs at 25 degC by Dixon plot


Bioorg Med Chem 16: 9032-9 (2008)


Article DOI: 10.1016/j.bmc.2008.08.031
BindingDB Entry DOI: 10.7270/Q2XP74SH
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM50265075
PNG
(CHEMBL498580 | Cbz-Phe-Gly-epoxide)
Show SMILES O=C(N[C@@H](Cc1ccccc1)C(=O)NCC1CO1)OCc1ccccc1
Show InChI InChI=1S/C20H22N2O4/c23-19(21-12-17-14-25-17)18(11-15-7-3-1-4-8-15)22-20(24)26-13-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2,(H,21,23)(H,22,24)/t17?,18-/m0/s1
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1.02E+6n/an/an/an/an/an/an/an/a



Bar Ilan University

Curated by ChEMBL


Assay Description
Binding affinity to cathepsin B (unknown origin) treated up to 2 hrs at 37degC by Dixon plot


Bioorg Med Chem 16: 9032-9 (2008)


Article DOI: 10.1016/j.bmc.2008.08.031
BindingDB Entry DOI: 10.7270/Q2XP74SH
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM50400030
PNG
(CHEMBL2177713)
Show SMILES CCN(C)C(=O)Oc1cccc2C(CCC(=O)OC)CNc12
Show InChI InChI=1S/C16H22N2O4/c1-4-18(2)16(20)22-13-7-5-6-12-11(10-17-15(12)13)8-9-14(19)21-3/h5-7,11,17H,4,8-10H2,1-3H3
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n/an/a 8n/an/an/an/an/an/a



Bar Ilan University

Curated by ChEMBL


Assay Description
Inhibition of equine BuChE after 120 mins by Ellman's method


J Med Chem 55: 10700-15 (2012)


Article DOI: 10.1021/jm301411g
BindingDB Entry DOI: 10.7270/Q23X87S3
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM10620
PNG
((S)-3-(1-(dimethylamino)ethyl)phenyl ethyl(methyl)...)
Show SMILES CCN(C)C(=O)Oc1cccc(c1)[C@H](C)N(C)C
Show InChI InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1
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n/an/a 160n/an/an/an/an/an/a



Bar Ilan University

Curated by ChEMBL


Assay Description
Inhibition of equine BuChE after 120 mins by Ellman's method


J Med Chem 55: 10700-15 (2012)


Article DOI: 10.1021/jm301411g
BindingDB Entry DOI: 10.7270/Q23X87S3
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50400024
PNG
(CHEMBL2177719)
Show SMILES CCN(C)C(=O)Oc1cccc2NCC(CCN)c12
Show InChI InChI=1S/C14H21N3O2/c1-3-17(2)14(18)19-12-6-4-5-11-13(12)10(7-8-15)9-16-11/h4-6,10,16H,3,7-9,15H2,1-2H3
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n/an/a 200n/an/an/an/an/an/a



Bar Ilan University

Curated by ChEMBL


Assay Description
Inhibition of BuChE in equine serum using butylthiocholine iodide as substrate by Ellman's method


Bioorg Med Chem Lett 24: 2283-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.081
BindingDB Entry DOI: 10.7270/Q21V5GHZ
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM50400024
PNG
(CHEMBL2177719)
Show SMILES CCN(C)C(=O)Oc1cccc2NCC(CCN)c12
Show InChI InChI=1S/C14H21N3O2/c1-3-17(2)14(18)19-12-6-4-5-11-13(12)10(7-8-15)9-16-11/h4-6,10,16H,3,7-9,15H2,1-2H3
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n/an/a 200n/an/an/an/an/an/a



Bar Ilan University

Curated by ChEMBL


Assay Description
Inhibition of equine BuChE after 120 mins by Ellman's method


J Med Chem 55: 10700-15 (2012)


Article DOI: 10.1021/jm301411g
BindingDB Entry DOI: 10.7270/Q23X87S3
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50400020
PNG
(CHEMBL2181475)
Show SMILES CCN(C)C(=O)Oc1cccc2NCC(CCC(=O)OC)c12
Show InChI InChI=1S/C16H22N2O4/c1-4-18(2)16(20)22-13-7-5-6-12-15(13)11(10-17-12)8-9-14(19)21-3/h5-7,11,17H,4,8-10H2,1-3H3
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n/an/a 300n/an/an/an/an/an/a



Bar Ilan University

Curated by ChEMBL


Assay Description
Inhibition of BuChE in equine serum using butylthiocholine iodide as substrate by Ellman's method


Bioorg Med Chem Lett 24: 2283-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.081
BindingDB Entry DOI: 10.7270/Q21V5GHZ
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM50400017
PNG
(CHEMBL2177700)
Show SMILES CCN(C)C(=O)Oc1cccc2NCC(CCC(O)=O)c12
Show InChI InChI=1S/C15H20N2O4/c1-3-17(2)15(20)21-12-6-4-5-11-14(12)10(9-16-11)7-8-13(18)19/h4-6,10,16H,3,7-9H2,1-2H3,(H,18,19)
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n/an/a 300n/an/an/an/an/an/a



Bar Ilan University

Curated by ChEMBL


Assay Description
Inhibition of equine BuChE after 120 mins by Ellman's method


J Med Chem 55: 10700-15 (2012)


Article DOI: 10.1021/jm301411g
BindingDB Entry DOI: 10.7270/Q23X87S3
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM50400020
PNG
(CHEMBL2181475)
Show SMILES CCN(C)C(=O)Oc1cccc2NCC(CCC(=O)OC)c12
Show InChI InChI=1S/C16H22N2O4/c1-4-18(2)16(20)22-13-7-5-6-12-15(13)11(10-17-12)8-9-14(19)21-3/h5-7,11,17H,4,8-10H2,1-3H3
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n/an/a 300n/an/an/an/an/an/a



Bar Ilan University

Curated by ChEMBL


Assay Description
Inhibition of equine BuChE after 120 mins by Ellman's method


J Med Chem 55: 10700-15 (2012)


Article DOI: 10.1021/jm301411g
BindingDB Entry DOI: 10.7270/Q23X87S3
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50013328
PNG
(CHEMBL3263347)
Show SMILES Cl.CCN(C)C(=O)Oc1cccc2NCC(CCN(C)C)c12
Show InChI InChI=1S/C16H25N3O2.ClH/c1-5-19(4)16(20)21-14-8-6-7-13-15(14)12(11-17-13)9-10-18(2)3;/h6-8,12,17H,5,9-11H2,1-4H3;1H
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n/an/a 310n/an/an/an/an/an/a



Bar Ilan University

Curated by ChEMBL


Assay Description
Inhibition of BuChE in equine serum using butylthiocholine iodide as substrate by Ellman's method


Bioorg Med Chem Lett 24: 2283-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.081
BindingDB Entry DOI: 10.7270/Q21V5GHZ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50400024
PNG
(CHEMBL2177719)
Show SMILES CCN(C)C(=O)Oc1cccc2NCC(CCN)c12
Show InChI InChI=1S/C14H21N3O2/c1-3-17(2)14(18)19-12-6-4-5-11-13(12)10(7-8-15)9-16-11/h4-6,10,16H,3,7-9,15H2,1-2H3
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n/an/a 400n/an/an/an/an/an/a



Bar Ilan University

Curated by ChEMBL


Assay Description
Inhibition of AChE in bovine erythrocytes using acetylthiocholine iodide as substrate by Ellman's method


Bioorg Med Chem Lett 24: 2283-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.081
BindingDB Entry DOI: 10.7270/Q21V5GHZ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50400024
PNG
(CHEMBL2177719)
Show SMILES CCN(C)C(=O)Oc1cccc2NCC(CCN)c12
Show InChI InChI=1S/C14H21N3O2/c1-3-17(2)14(18)19-12-6-4-5-11-13(12)10(7-8-15)9-16-11/h4-6,10,16H,3,7-9,15H2,1-2H3
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n/an/a 400n/an/an/an/an/an/a



Bar Ilan University

Curated by ChEMBL


Assay Description
Inhibition of bovine AChE after 120 mins by Ellman's method


J Med Chem 55: 10700-15 (2012)


Article DOI: 10.1021/jm301411g
BindingDB Entry DOI: 10.7270/Q23X87S3
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM10750
PNG
((3R)-3-(prop-2-yn-1-ylamino)-2,3-dihydro-1H-inden-...)
Show SMILES CCN(C)C(=O)Oc1ccc2CC[C@@H](NCC#C)c2c1
Show InChI InChI=1S/C16H20N2O2/c1-4-10-17-15-9-7-12-6-8-13(11-14(12)15)20-16(19)18(3)5-2/h1,6,8,11,15,17H,5,7,9-10H2,2-3H3/t15-/m1/s1
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n/an/a 480n/an/an/an/an/an/a



Bar Ilan University

Curated by ChEMBL


Assay Description
Inhibition of equine BuChE after 120 mins by Ellman's method


J Med Chem 55: 10700-15 (2012)


Article DOI: 10.1021/jm301411g
BindingDB Entry DOI: 10.7270/Q23X87S3
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM50400018
PNG
(CHEMBL2177699)
Show SMILES CCOC(=O)CCC1CNc2cccc(OC(=O)N(C)CC)c12
Show InChI InChI=1S/C17H24N2O4/c1-4-19(3)17(21)23-14-8-6-7-13-16(14)12(11-18-13)9-10-15(20)22-5-2/h6-8,12,18H,4-5,9-11H2,1-3H3
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n/an/a 560n/an/an/an/an/an/a



Bar Ilan University

Curated by ChEMBL


Assay Description
Inhibition of equine BuChE after 120 mins by Ellman's method


J Med Chem 55: 10700-15 (2012)


Article DOI: 10.1021/jm301411g
BindingDB Entry DOI: 10.7270/Q23X87S3
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM10620
PNG
((S)-3-(1-(dimethylamino)ethyl)phenyl ethyl(methyl)...)
Show SMILES CCN(C)C(=O)Oc1cccc(c1)[C@H](C)N(C)C
Show InChI InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1
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n/an/a 620n/an/an/an/an/an/a



Bar Ilan University

Curated by ChEMBL


Assay Description
Inhibition of bovine AChE after 120 mins by Ellman's method


J Med Chem 55: 10700-15 (2012)


Article DOI: 10.1021/jm301411g
BindingDB Entry DOI: 10.7270/Q23X87S3
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM50400028
PNG
(CHEMBL2177715)
Show SMILES CCN(C)C(=O)Oc1cccc2NCCc12
Show InChI InChI=1S/C12H16N2O2/c1-3-14(2)12(15)16-11-6-4-5-10-9(11)7-8-13-10/h4-6,13H,3,7-8H2,1-2H3
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n/an/a 700n/an/an/an/an/an/a



Bar Ilan University

Curated by ChEMBL


Assay Description
Inhibition of equine BuChE after 120 mins by Ellman's method


J Med Chem 55: 10700-15 (2012)


Article DOI: 10.1021/jm301411g
BindingDB Entry DOI: 10.7270/Q23X87S3
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM50400027
PNG
(CHEMBL2177716)
Show SMILES CCN(C)C(=O)Oc1cccc2N(CCC(=O)OC)CCc12
Show InChI InChI=1S/C16H22N2O4/c1-4-17(2)16(20)22-14-7-5-6-13-12(14)8-10-18(13)11-9-15(19)21-3/h5-7H,4,8-11H2,1-3H3
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n/an/a 700n/an/an/an/an/an/a



Bar Ilan University

Curated by ChEMBL


Assay Description
Inhibition of equine BuChE after 120 mins by Ellman's method


J Med Chem 55: 10700-15 (2012)


Article DOI: 10.1021/jm301411g
BindingDB Entry DOI: 10.7270/Q23X87S3
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50400027
PNG
(CHEMBL2177716)
Show SMILES CCN(C)C(=O)Oc1cccc2N(CCC(=O)OC)CCc12
Show InChI InChI=1S/C16H22N2O4/c1-4-17(2)16(20)22-14-7-5-6-13-12(14)8-10-18(13)11-9-15(19)21-3/h5-7H,4,8-11H2,1-3H3
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n/an/a 700n/an/an/an/an/an/a



Bar Ilan University

Curated by ChEMBL


Assay Description
Inhibition of BuChE in equine serum using butylthiocholine iodide as substrate by Ellman's method


Bioorg Med Chem Lett 24: 2283-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.081
BindingDB Entry DOI: 10.7270/Q21V5GHZ
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50013334
PNG
(CHEMBL3263351)
Show SMILES Cl.CCN(C)C(=O)Oc1cccc2N(CCCN(C)C)CCc12
Show InChI InChI=1S/C17H27N3O2.ClH/c1-5-19(4)17(21)22-16-9-6-8-15-14(16)10-13-20(15)12-7-11-18(2)3;/h6,8-9H,5,7,10-13H2,1-4H3;1H
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n/an/a 900n/an/an/an/an/an/a



Bar Ilan University

Curated by ChEMBL


Assay Description
Inhibition of BuChE in equine serum using butylthiocholine iodide as substrate by Ellman's method


Bioorg Med Chem Lett 24: 2283-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.081
BindingDB Entry DOI: 10.7270/Q21V5GHZ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50400013
PNG
(CHEMBL2177704)
Show SMILES COC(=O)CCC1CNc2cccc(OC(=O)N(C)c3ccc(OC)cc3)c12
Show InChI InChI=1S/C21H24N2O5/c1-23(15-8-10-16(26-2)11-9-15)21(25)28-18-6-4-5-17-20(18)14(13-22-17)7-12-19(24)27-3/h4-6,8-11,14,22H,7,12-13H2,1-3H3
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n/an/a 1.20E+3n/an/an/an/an/an/a



Bar Ilan University

Curated by ChEMBL


Assay Description
Inhibition of bovine AChE after 120 mins by Ellman's method


J Med Chem 55: 10700-15 (2012)


Article DOI: 10.1021/jm301411g
BindingDB Entry DOI: 10.7270/Q23X87S3
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50400029
PNG
(CHEMBL2177714)
Show SMILES CN(C)C(=O)Oc1cccc2NCCc12
Show InChI InChI=1S/C11H14N2O2/c1-13(2)11(14)15-10-5-3-4-9-8(10)6-7-12-9/h3-5,12H,6-7H2,1-2H3
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n/an/a 1.20E+3n/an/an/an/an/an/a



Bar Ilan University

Curated by ChEMBL


Assay Description
Inhibition of bovine AChE after 120 mins by Ellman's method


J Med Chem 55: 10700-15 (2012)


Article DOI: 10.1021/jm301411g
BindingDB Entry DOI: 10.7270/Q23X87S3
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50013332
PNG
(CHEMBL3263349)
Show SMILES Cl.CCN(C)C(=O)Oc1cccc2NCC(CCCN)c12
Show InChI InChI=1S/C15H23N3O2.ClH/c1-3-18(2)15(19)20-13-8-4-7-12-14(13)11(10-17-12)6-5-9-16;/h4,7-8,11,17H,3,5-6,9-10,16H2,1-2H3;1H
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n/an/a 1.20E+3n/an/an/an/an/an/a



Bar Ilan University

Curated by ChEMBL


Assay Description
Inhibition of BuChE in equine serum using butylthiocholine iodide as substrate by Ellman's method


Bioorg Med Chem Lett 24: 2283-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.081
BindingDB Entry DOI: 10.7270/Q21V5GHZ
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM50400029
PNG
(CHEMBL2177714)
Show SMILES CN(C)C(=O)Oc1cccc2NCCc12
Show InChI InChI=1S/C11H14N2O2/c1-13(2)11(14)15-10-5-3-4-9-8(10)6-7-12-9/h3-5,12H,6-7H2,1-2H3
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n/an/a 1.30E+3n/an/an/an/an/an/a



Bar Ilan University

Curated by ChEMBL


Assay Description
Inhibition of equine BuChE after 120 mins by Ellman's method


J Med Chem 55: 10700-15 (2012)


Article DOI: 10.1021/jm301411g
BindingDB Entry DOI: 10.7270/Q23X87S3
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50013328
PNG
(CHEMBL3263347)
Show SMILES Cl.CCN(C)C(=O)Oc1cccc2NCC(CCN(C)C)c12
Show InChI InChI=1S/C16H25N3O2.ClH/c1-5-19(4)16(20)21-14-8-6-7-13-15(14)12(11-17-13)9-10-18(2)3;/h6-8,12,17H,5,9-11H2,1-4H3;1H
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n/an/a 1.30E+3n/an/an/an/an/an/a



Bar Ilan University

Curated by ChEMBL


Assay Description
Inhibition of AChE in bovine erythrocytes using acetylthiocholine iodide as substrate by Ellman's method


Bioorg Med Chem Lett 24: 2283-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.081
BindingDB Entry DOI: 10.7270/Q21V5GHZ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1434
PNG
(11-cyclopropyl-5,11-dihydro-4-methyl-6H-dipyrido[3...)
Show SMILES Cc1ccnc2N(C3CC3)c3ncccc3C(=O)Nc12
Show InChI InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)
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n/an/a 1.70E+3n/an/an/an/an/an/a



Bar Ilan University



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 50: 2370-84 (2007)


Article DOI: 10.1021/jm0613121
BindingDB Entry DOI: 10.7270/Q2VM49J0
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50013332
PNG
(CHEMBL3263349)
Show SMILES Cl.CCN(C)C(=O)Oc1cccc2NCC(CCCN)c12
Show InChI InChI=1S/C15H23N3O2.ClH/c1-3-18(2)15(19)20-13-8-4-7-12-14(13)11(10-17-12)6-5-9-16;/h4,7-8,11,17H,3,5-6,9-10,16H2,1-2H3;1H
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n/an/a 1.80E+3n/an/an/an/an/an/a



Bar Ilan University

Curated by ChEMBL


Assay Description
Inhibition of AChE in bovine erythrocytes using acetylthiocholine iodide as substrate by Ellman's method


Bioorg Med Chem Lett 24: 2283-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.081
BindingDB Entry DOI: 10.7270/Q21V5GHZ
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50013331
PNG
(CHEMBL3263348)
Show SMILES Cl.CCN(C)C(=O)Oc1ccc2C(CCN(C)C)CNc2c1
Show InChI InChI=1S/C16H25N3O2.ClH/c1-5-19(4)16(20)21-13-6-7-14-12(8-9-18(2)3)11-17-15(14)10-13;/h6-7,10,12,17H,5,8-9,11H2,1-4H3;1H
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n/an/a 2.20E+3n/an/an/an/an/an/a



Bar Ilan University

Curated by ChEMBL


Assay Description
Inhibition of BuChE in equine serum using butylthiocholine iodide as substrate by Ellman's method


Bioorg Med Chem Lett 24: 2283-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.081
BindingDB Entry DOI: 10.7270/Q21V5GHZ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM16189
PNG
(4-(3-Iodophenyl)-3-oxobutanenitrile | beta-ketonit...)
Show SMILES Ic1cccc(CC(=O)CC#N)c1
Show InChI InChI=1S/C10H8INO/c11-9-3-1-2-8(6-9)7-10(13)4-5-12/h1-3,6H,4,7H2
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n/an/a 3.50E+3n/an/an/an/a7.537



Bar Ilan University



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 50: 2370-84 (2007)


Article DOI: 10.1021/jm0613121
BindingDB Entry DOI: 10.7270/Q2VM49J0
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50013334
PNG
(CHEMBL3263351)
Show SMILES Cl.CCN(C)C(=O)Oc1cccc2N(CCCN(C)C)CCc12
Show InChI InChI=1S/C17H27N3O2.ClH/c1-5-19(4)17(21)22-16-9-6-8-15-14(16)10-13-20(15)12-7-11-18(2)3;/h6,8-9H,5,7,10-13H2,1-4H3;1H
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n/an/a 3.70E+3n/an/an/an/an/an/a



Bar Ilan University

Curated by ChEMBL


Assay Description
Inhibition of AChE in bovine erythrocytes using acetylthiocholine iodide as substrate by Ellman's method


Bioorg Med Chem Lett 24: 2283-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.081
BindingDB Entry DOI: 10.7270/Q21V5GHZ
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50400009
PNG
(CHEMBL2177708)
Show SMILES CCN(C)C(=O)Oc1ccc2C(CCC(=O)OC)CNc2c1
Show InChI InChI=1S/C16H22N2O4/c1-4-18(2)16(20)22-12-6-7-13-11(5-8-15(19)21-3)10-17-14(13)9-12/h6-7,9,11,17H,4-5,8,10H2,1-3H3
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n/an/a 3.90E+3n/an/an/an/an/an/a



Bar Ilan University

Curated by ChEMBL


Assay Description
Inhibition of BuChE in equine serum using butylthiocholine iodide as substrate by Ellman's method


Bioorg Med Chem Lett 24: 2283-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.081
BindingDB Entry DOI: 10.7270/Q21V5GHZ
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM50400009
PNG
(CHEMBL2177708)
Show SMILES CCN(C)C(=O)Oc1ccc2C(CCC(=O)OC)CNc2c1
Show InChI InChI=1S/C16H22N2O4/c1-4-18(2)16(20)22-12-6-7-13-11(5-8-15(19)21-3)10-17-14(13)9-12/h6-7,9,11,17H,4-5,8,10H2,1-3H3
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n/an/a 3.90E+3n/an/an/an/an/an/a



Bar Ilan University

Curated by ChEMBL


Assay Description
Inhibition of equine BuChE after 120 mins by Ellman's method


J Med Chem 55: 10700-15 (2012)


Article DOI: 10.1021/jm301411g
BindingDB Entry DOI: 10.7270/Q23X87S3
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM16185
PNG
(3-(3-Chlorophenyl)-3-oxopropanenitrile | beta-keto...)
Show SMILES Clc1cccc(c1)C(=O)CC#N
Show InChI InChI=1S/C9H6ClNO/c10-8-3-1-2-7(6-8)9(12)4-5-11/h1-3,6H,4H2
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n/an/a 4.10E+3n/an/an/an/a7.537



Bar Ilan University



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 50: 2370-84 (2007)


Article DOI: 10.1021/jm0613121
BindingDB Entry DOI: 10.7270/Q2VM49J0
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50013382
PNG
(CHEMBL3263352)
Show SMILES Cl.CCN(C)C(=O)Oc1ccc2CCN(CCCN(C)C)c2c1
Show InChI InChI=1S/C17H27N3O2.ClH/c1-5-19(4)17(21)22-15-8-7-14-9-12-20(16(14)13-15)11-6-10-18(2)3;/h7-8,13H,5-6,9-12H2,1-4H3;1H
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n/an/a 4.27E+3n/an/an/an/an/an/a



Bar Ilan University

Curated by ChEMBL


Assay Description
Inhibition of BuChE in equine serum using butylthiocholine iodide as substrate by Ellman's method


Bioorg Med Chem Lett 24: 2283-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.081
BindingDB Entry DOI: 10.7270/Q21V5GHZ
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM50400013
PNG
(CHEMBL2177704)
Show SMILES COC(=O)CCC1CNc2cccc(OC(=O)N(C)c3ccc(OC)cc3)c12
Show InChI InChI=1S/C21H24N2O5/c1-23(15-8-10-16(26-2)11-9-15)21(25)28-18-6-4-5-17-20(18)14(13-22-17)7-12-19(24)27-3/h4-6,8-11,14,22H,7,12-13H2,1-3H3
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n/an/a 4.60E+3n/an/an/an/an/an/a



Bar Ilan University

Curated by ChEMBL


Assay Description
Inhibition of equine BuChE after 120 mins by Ellman's method


J Med Chem 55: 10700-15 (2012)


Article DOI: 10.1021/jm301411g
BindingDB Entry DOI: 10.7270/Q23X87S3
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50013333
PNG
(CHEMBL3263350)
Show SMILES Cl.CCN(C)C(=O)Oc1ccc2C(CCCN)CNc2c1
Show InChI InChI=1S/C15H23N3O2.ClH/c1-3-18(2)15(19)20-12-6-7-13-11(5-4-8-16)10-17-14(13)9-12;/h6-7,9,11,17H,3-5,8,10,16H2,1-2H3;1H
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n/an/a 4.70E+3n/an/an/an/an/an/a



Bar Ilan University

Curated by ChEMBL


Assay Description
Inhibition of BuChE in equine serum using butylthiocholine iodide as substrate by Ellman's method


Bioorg Med Chem Lett 24: 2283-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.081
BindingDB Entry DOI: 10.7270/Q21V5GHZ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50400027
PNG
(CHEMBL2177716)
Show SMILES CCN(C)C(=O)Oc1cccc2N(CCC(=O)OC)CCc12
Show InChI InChI=1S/C16H22N2O4/c1-4-17(2)16(20)22-14-7-5-6-13-12(14)8-10-18(13)11-9-15(19)21-3/h5-7H,4,8-11H2,1-3H3
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n/an/a 5.60E+3n/an/an/an/an/an/a



Bar Ilan University

Curated by ChEMBL


Assay Description
Inhibition of AChE in bovine erythrocytes using acetylthiocholine iodide as substrate by Ellman's method


Bioorg Med Chem Lett 24: 2283-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.081
BindingDB Entry DOI: 10.7270/Q21V5GHZ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50400027
PNG
(CHEMBL2177716)
Show SMILES CCN(C)C(=O)Oc1cccc2N(CCC(=O)OC)CCc12
Show InChI InChI=1S/C16H22N2O4/c1-4-17(2)16(20)22-14-7-5-6-13-12(14)8-10-18(13)11-9-15(19)21-3/h5-7H,4,8-11H2,1-3H3
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n/an/a 5.60E+3n/an/an/an/an/an/a



Bar Ilan University

Curated by ChEMBL


Assay Description
Inhibition of bovine AChE after 120 mins by Ellman's method


J Med Chem 55: 10700-15 (2012)


Article DOI: 10.1021/jm301411g
BindingDB Entry DOI: 10.7270/Q23X87S3
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50400025
PNG
(CHEMBL2177718)
Show SMILES CCN(C)C(=O)Oc1ccc2CCN(CCC(=O)OC)c2c1
Show InChI InChI=1S/C16H22N2O4/c1-4-17(2)16(20)22-13-6-5-12-7-9-18(14(12)11-13)10-8-15(19)21-3/h5-6,11H,4,7-10H2,1-3H3
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n/an/a 6.78E+3n/an/an/an/an/an/a



Bar Ilan University

Curated by ChEMBL


Assay Description
Inhibition of BuChE in equine serum using butylthiocholine iodide as substrate by Ellman's method


Bioorg Med Chem Lett 24: 2283-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.081
BindingDB Entry DOI: 10.7270/Q21V5GHZ
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM50400025
PNG
(CHEMBL2177718)
Show SMILES CCN(C)C(=O)Oc1ccc2CCN(CCC(=O)OC)c2c1
Show InChI InChI=1S/C16H22N2O4/c1-4-17(2)16(20)22-13-6-5-12-7-9-18(14(12)11-13)10-8-15(19)21-3/h5-6,11H,4,7-10H2,1-3H3
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n/an/a 6.80E+3n/an/an/an/an/an/a



Bar Ilan University

Curated by ChEMBL


Assay Description
Inhibition of equine BuChE after 120 mins by Ellman's method


J Med Chem 55: 10700-15 (2012)


Article DOI: 10.1021/jm301411g
BindingDB Entry DOI: 10.7270/Q23X87S3
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM50400019
PNG
(CHEMBL2177698)
Show SMILES CCN(C)C(=O)Oc1cccc2N(C)CC(CCC(=O)OC)c12
Show InChI InChI=1S/C17H24N2O4/c1-5-18(2)17(21)23-14-8-6-7-13-16(14)12(11-19(13)3)9-10-15(20)22-4/h6-8,12H,5,9-11H2,1-4H3
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n/an/a 6.80E+3n/an/an/an/an/an/a



Bar Ilan University

Curated by ChEMBL


Assay Description
Inhibition of equine BuChE after 120 mins by Ellman's method


J Med Chem 55: 10700-15 (2012)


Article DOI: 10.1021/jm301411g
BindingDB Entry DOI: 10.7270/Q23X87S3
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50400028
PNG
(CHEMBL2177715)
Show SMILES CCN(C)C(=O)Oc1cccc2NCCc12
Show InChI InChI=1S/C12H16N2O2/c1-3-14(2)12(15)16-11-6-4-5-10-9(11)7-8-13-10/h4-6,13H,3,7-8H2,1-2H3
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n/an/a 7.20E+3n/an/an/an/an/an/a



Bar Ilan University

Curated by ChEMBL


Assay Description
Inhibition of bovine AChE after 120 mins by Ellman's method


J Med Chem 55: 10700-15 (2012)


Article DOI: 10.1021/jm301411g
BindingDB Entry DOI: 10.7270/Q23X87S3
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50400020
PNG
(CHEMBL2181475)
Show SMILES CCN(C)C(=O)Oc1cccc2NCC(CCC(=O)OC)c12
Show InChI InChI=1S/C16H22N2O4/c1-4-18(2)16(20)22-13-7-5-6-12-15(13)11(10-17-12)8-9-14(19)21-3/h5-7,11,17H,4,8-10H2,1-3H3
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n/an/a 7.40E+3n/an/an/an/an/an/a



Bar Ilan University

Curated by ChEMBL


Assay Description
Inhibition of AChE in bovine erythrocytes using acetylthiocholine iodide as substrate by Ellman's method


Bioorg Med Chem Lett 24: 2283-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.081
BindingDB Entry DOI: 10.7270/Q21V5GHZ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50400020
PNG
(CHEMBL2181475)
Show SMILES CCN(C)C(=O)Oc1cccc2NCC(CCC(=O)OC)c12
Show InChI InChI=1S/C16H22N2O4/c1-4-18(2)16(20)22-13-7-5-6-12-15(13)11(10-17-12)8-9-14(19)21-3/h5-7,11,17H,4,8-10H2,1-3H3
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n/an/a 7.40E+3n/an/an/an/an/an/a



Bar Ilan University

Curated by ChEMBL


Assay Description
Inhibition of bovine AChE after 120 mins by Ellman's method


J Med Chem 55: 10700-15 (2012)


Article DOI: 10.1021/jm301411g
BindingDB Entry DOI: 10.7270/Q23X87S3
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM50400015
PNG
(CHEMBL2177702)
Show SMILES CCN(C)C(=O)Oc1cccc2NCC(CCC(N)=O)c12
Show InChI InChI=1S/C15H21N3O3/c1-3-18(2)15(20)21-12-6-4-5-11-14(12)10(9-17-11)7-8-13(16)19/h4-6,10,17H,3,7-9H2,1-2H3,(H2,16,19)
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n/an/a 8.50E+3n/an/an/an/an/an/a



Bar Ilan University

Curated by ChEMBL


Assay Description
Inhibition of equine BuChE after 120 mins by Ellman's method


J Med Chem 55: 10700-15 (2012)


Article DOI: 10.1021/jm301411g
BindingDB Entry DOI: 10.7270/Q23X87S3
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase Mutant (L100I/K103N)


(Human immunodeficiency virus type 1)
BDBM16189
PNG
(4-(3-Iodophenyl)-3-oxobutanenitrile | beta-ketonit...)
Show SMILES Ic1cccc(CC(=O)CC#N)c1
Show InChI InChI=1S/C10H8INO/c11-9-3-1-2-8(6-9)7-10(13)4-5-12/h1-3,6H,4,7H2
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n/an/a 9.40E+3n/an/an/an/a7.537



Bar Ilan University



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 50: 2370-84 (2007)


Article DOI: 10.1021/jm0613121
BindingDB Entry DOI: 10.7270/Q2VM49J0
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM50400023
PNG
(CHEMBL2177720)
Show SMILES CCN(C)C(=O)Oc1cccc2[nH]cc(CCC(=O)OC)c12
Show InChI InChI=1S/C16H20N2O4/c1-4-18(2)16(20)22-13-7-5-6-12-15(13)11(10-17-12)8-9-14(19)21-3/h5-7,10,17H,4,8-9H2,1-3H3
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n/an/a 9.50E+3n/an/an/an/an/an/a



Bar Ilan University

Curated by ChEMBL


Assay Description
Inhibition of equine BuChE after 120 mins by Ellman's method


J Med Chem 55: 10700-15 (2012)


Article DOI: 10.1021/jm301411g
BindingDB Entry DOI: 10.7270/Q23X87S3
More data for this
Ligand-Target Pair
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