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Compile Data Set for Download or QSAR

Found 198 hits with Last Name = 'li' and Initial = 'xs'   
Target
(Institution)
LigandTarget
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
Lysine-specific demethylase 2A


(Homo sapiens)
BDBM50395076
PNG
(CHEMBL2164243)
Show SMILES CN(C)NC(=O)CCC(O)=O
Show InChI InChI=1S/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11)
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1.97E+3n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Competitive inhibition of human KDM2A expressed in Escherichia coli using 2-oxoglutarate by enzyme kinetic assay


J Med Chem 55: 6639-43 (2012)

More data for this
Ligand-Target Pair
Lysine-specific demethylase 2A


(Homo sapiens)
BDBM50395076
PNG
(CHEMBL2164243)
Show SMILES CN(C)NC(=O)CCC(O)=O
Show InChI InChI=1S/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11)
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8.50E+4n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Mixed type inhibition of human KDM2A expressed in Escherichia coli assessed inhibition constant for compound-enzyme-substrate complex using methyl ly...


J Med Chem 55: 6639-43 (2012)

More data for this
Ligand-Target Pair
Phosphodiesterase 4 and 5 (PDE4 and PDE5)


(Homo sapiens (human))
BDBM14774
PNG
(3-(cyclopropylmethoxy)-N-(3,5-dichloropyridin-4-yl...)
Show SMILES FC(F)Oc1ccc(cc1OCC1CC1)C(=O)Nc1c(Cl)cncc1Cl
Show InChI InChI=1S/C17H14Cl2F2N2O3/c18-11-6-22-7-12(19)15(11)23-16(24)10-3-4-13(26-17(20)21)14(5-10)25-8-9-1-2-9/h3-7,9,17H,1-2,8H2,(H,22,23,24)
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n/an/a 1n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE4B2-mediated cAMP hydrolysis for 30 mins by colorimetric assay


Bioorg Med Chem Lett 22: 1523-6 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50386070
PNG
(CHEMBL2043052)
Show SMILES COc1cc2C\C(=C\c3ccncc3)C(=O)c2cc1OCCN1CCCCC1
Show InChI InChI=1S/C23H26N2O3/c1-27-21-15-18-14-19(13-17-5-7-24-8-6-17)23(26)20(18)16-22(21)28-12-11-25-9-3-2-4-10-25/h5-8,13,15-16H,2-4,9-12,14H2,1H3/b19-13-
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n/an/a 1.80n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of electric eel acetylcholine esterase using acetylcholine chloride as substrate incubated for 15 mins prior to substrate addition measure...


Bioorg Med Chem Lett 22: 4462-6 (2012)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50386065
PNG
(CHEMBL2043044)
Show SMILES COc1cc2C\C(=C\c3ccccn3)C(=O)c2cc1OCCN1CCCCC1
Show InChI InChI=1S/C23H26N2O3/c1-27-21-15-17-13-18(14-19-7-3-4-8-24-19)23(26)20(17)16-22(21)28-12-11-25-9-5-2-6-10-25/h3-4,7-8,14-16H,2,5-6,9-13H2,1H3/b18-14-
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n/an/a 4.40n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of electric eel acetylcholine esterase using acetylcholine chloride as substrate incubated for 15 mins prior to substrate addition measure...


Bioorg Med Chem Lett 22: 4462-6 (2012)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50386063
PNG
(CHEMBL2043045)
Show SMILES COc1cc2C\C(=C\c3ccccc3)C(=O)c2cc1OCCN1CCCCC1
Show InChI InChI=1S/C24H27NO3/c1-27-22-16-19-15-20(14-18-8-4-2-5-9-18)24(26)21(19)17-23(22)28-13-12-25-10-6-3-7-11-25/h2,4-5,8-9,14,16-17H,3,6-7,10-13,15H2,1H3/b20-14-
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n/an/a 9.10n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of electric eel acetylcholine esterase using acetylcholine chloride as substrate incubated for 15 mins prior to substrate addition measure...


Bioorg Med Chem Lett 22: 4462-6 (2012)

More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)
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n/an/a 13n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of equine serum butyrylcholinesterase using butylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measu...


Bioorg Med Chem Lett 22: 4462-6 (2012)

More data for this
Ligand-Target Pair
Acetylcholinesterase


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



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of electric eel acetylcholine esterase using acetylcholine chloride as substrate incubated for 15 mins prior to substrate addition measure...


Bioorg Med Chem Lett 22: 4462-6 (2012)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50358089
PNG
(CHEMBL1915203)
Show SMILES COc1ccc2cc3-c4cc5OCOc5cc4CCn3cc2\c1=[NH+]\CCc1ccccc1C
Show InChI InChI=1S/C28H26N2O3/c1-18-5-3-4-6-19(18)9-11-29-28-23-16-30-12-10-21-14-26-27(33-17-32-26)15-22(21)24(30)13-20(23)7-8-25(28)31-2/h3-8,13-16H,9-12,17H2,1-2H3/p+1/b29-28-
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n/an/a 27n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylthiocholine chloride substrate as substrate preincubated for 15 mins by Ellman's method


Eur J Med Chem 46: 5885-93 (2011)

More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)
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n/an/a 41n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using butylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method


Eur J Med Chem 46: 5885-93 (2011)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50386054
PNG
(CHEMBL2043053)
Show SMILES COc1cc2C\C(=C\c3ccncc3)C(=O)c2cc1OCCCN1CCCCC1
Show InChI InChI=1S/C24H28N2O3/c1-28-22-16-19-15-20(14-18-6-8-25-9-7-18)24(27)21(19)17-23(22)29-13-5-12-26-10-3-2-4-11-26/h6-9,14,16-17H,2-5,10-13,15H2,1H3/b20-14-
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n/an/a 62n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of electric eel acetylcholine esterase using acetylcholine chloride as substrate incubated for 15 mins prior to substrate addition measure...


Bioorg Med Chem Lett 22: 4462-6 (2012)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50386055
PNG
(CHEMBL2043054)
Show SMILES COc1cc2C\C(=C\c3ccncc3)C(=O)c2cc1OCCCCN1CCCCC1
Show InChI InChI=1S/C25H30N2O3/c1-29-23-17-20-16-21(15-19-7-9-26-10-8-19)25(28)22(20)18-24(23)30-14-6-5-13-27-11-3-2-4-12-27/h7-10,15,17-18H,2-6,11-14,16H2,1H3/b21-15-
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n/an/a 81n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of electric eel acetylcholine esterase using acetylcholine chloride as substrate incubated for 15 mins prior to substrate addition measure...


Bioorg Med Chem Lett 22: 4462-6 (2012)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)
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n/an/a 85.8n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of electric eel acetylcholine esterase using acetylcholine chloride as substrate incubated for 15 mins prior to substrate addition measure...


Bioorg Med Chem Lett 22: 4462-6 (2012)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50358090
PNG
(CHEMBL1915204)
Show SMILES COc1ccc2cc3-c4cc5OCOc5cc4CCn3cc2\c1=[NH+]\CCc1cccc(C)c1
Show InChI InChI=1S/C28H26N2O3/c1-18-4-3-5-19(12-18)8-10-29-28-23-16-30-11-9-21-14-26-27(33-17-32-26)15-22(21)24(30)13-20(23)6-7-25(28)31-2/h3-7,12-16H,8-11,17H2,1-2H3/p+1/b29-28-
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n/an/a 91n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylthiocholine chloride substrate as substrate preincubated for 15 mins by Ellman's method


Eur J Med Chem 46: 5885-93 (2011)

More data for this
Ligand-Target Pair
Phosphodiesterase 4 and 5 (PDE4 and PDE5)


(Homo sapiens (human))
BDBM50346088
PNG
((1r,4r)-4-cyano-4-(3-(cyclopentyloxy)-4-methoxyphe...)
Show SMILES COc1ccc(cc1OC1CCCC1)[C@]1(CC[C@@H](CC1)C(O)=O)C#N
Show InChI InChI=1S/C20H25NO4/c1-24-17-7-6-15(12-18(17)25-16-4-2-3-5-16)20(13-21)10-8-14(9-11-20)19(22)23/h6-7,12,14,16H,2-5,8-11H2,1H3,(H,22,23)/t14-,20-
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n/an/a 120n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE4B2-mediated cAMP hydrolysis for 30 mins by colorimetric assay


Bioorg Med Chem Lett 22: 1523-6 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50358093
PNG
(CHEMBL1915207)
Show SMILES COc1ccc2cc3-c4cc5OCOc5cc4CCn3cc2\c1=[NH+]\CCc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C27H22Cl2N2O3/c1-32-24-5-3-17-10-23-20-13-26-25(33-15-34-26)11-18(20)7-9-31(23)14-21(17)27(24)30-8-6-16-2-4-19(28)12-22(16)29/h2-5,10-14H,6-9,15H2,1H3/p+1/b30-27-
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n/an/a 130n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylthiocholine chloride substrate as substrate preincubated for 15 mins by Ellman's method


Eur J Med Chem 46: 5885-93 (2011)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50386059
PNG
(CHEMBL2043058)
Show SMILES COc1cc2C\C(=C\c3ccncc3)C(=O)c2cc1OCCCCN1CCCC1
Show InChI InChI=1S/C24H28N2O3/c1-28-22-16-19-15-20(14-18-6-8-25-9-7-18)24(27)21(19)17-23(22)29-13-5-4-12-26-10-2-3-11-26/h6-9,14,16-17H,2-5,10-13,15H2,1H3/b20-14-
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n/an/a 156n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of electric eel acetylcholine esterase using acetylcholine chloride as substrate incubated for 15 mins prior to substrate addition measure...


Bioorg Med Chem Lett 22: 4462-6 (2012)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50358092
PNG
(CHEMBL1915206)
Show SMILES COc1ccc(CC\[NH+]=c2/c(OC)ccc3cc4-c5cc6OCOc6cc5CCn4cc23)cc1OC
Show InChI InChI=1S/C29H28N2O5/c1-32-24-6-4-18(12-26(24)34-3)8-10-30-29-22-16-31-11-9-20-14-27-28(36-17-35-27)15-21(20)23(31)13-19(22)5-7-25(29)33-2/h4-7,12-16H,8-11,17H2,1-3H3/p+1/b30-29-
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n/an/a 160n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylthiocholine chloride substrate as substrate preincubated for 15 mins by Ellman's method


Eur J Med Chem 46: 5885-93 (2011)

More data for this
Ligand-Target Pair
Histone Lysine Demethylase


(Homo sapiens (human))
BDBM50395083
PNG
(CHEMBL2164246)
Show SMILES NNC(=O)CCC(O)=O
Show InChI InChI=1S/C4H8N2O3/c5-6-3(7)1-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)
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n/an/a 200n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human KDM4E expressed in Escherichia coli using methyl lysine peptide substrate by AlphaScreen assay


J Med Chem 55: 6639-43 (2012)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50386060
PNG
(CHEMBL2043059)
Show SMILES CCN(CC)CCCCOc1cc2C(=O)\C(Cc2cc1OC)=C/c1ccncc1
Show InChI InChI=1S/C24H30N2O3/c1-4-26(5-2)12-6-7-13-29-23-17-21-19(16-22(23)28-3)15-20(24(21)27)14-18-8-10-25-11-9-18/h8-11,14,16-17H,4-7,12-13,15H2,1-3H3/b20-14-
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n/an/a 205n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of electric eel acetylcholine esterase using acetylcholine chloride as substrate incubated for 15 mins prior to substrate addition measure...


Bioorg Med Chem Lett 22: 4462-6 (2012)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50358081
PNG
(CHEMBL541672)
Show SMILES COc1ccc2cc3-c4cc5OCOc5cc4CCn3cc2\c1=[NH+]\CCc1ccccc1
Show InChI InChI=1S/C27H24N2O3/c1-30-24-8-7-19-13-23-21-15-26-25(31-17-32-26)14-20(21)10-12-29(23)16-22(19)27(24)28-11-9-18-5-3-2-4-6-18/h2-8,13-16H,9-12,17H2,1H3/p+1/b28-27-
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n/an/a 209n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylthiocholine chloride substrate as substrate preincubated for 15 mins by Ellman's method


Eur J Med Chem 46: 5885-93 (2011)

More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50358074
PNG
(CHEMBL1915191)
Show SMILES COc1ccc2cc3-c4cc5OCOc5cc4CCn3cc2\c1=[NH+]\CCCOc1ccccc1
Show InChI InChI=1S/C28H26N2O4/c1-31-25-9-8-19-14-24-22-16-27-26(33-18-34-27)15-20(22)10-12-30(24)17-23(19)28(25)29-11-5-13-32-21-6-3-2-4-7-21/h2-4,6-9,14-17H,5,10-13,18H2,1H3/p+1/b29-28-
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n/an/a 216n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using butylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method


Eur J Med Chem 46: 5885-93 (2011)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50386057
PNG
(CHEMBL2043056)
Show SMILES COc1cc2C\C(=C\c3ccncc3)C(=O)c2cc1OCCCCCCN1CCCCC1
Show InChI InChI=1S/C27H34N2O3/c1-31-25-19-22-18-23(17-21-9-11-28-12-10-21)27(30)24(22)20-26(25)32-16-8-3-2-5-13-29-14-6-4-7-15-29/h9-12,17,19-20H,2-8,13-16,18H2,1H3/b23-17-
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n/an/a 232n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of electric eel acetylcholine esterase using acetylcholine chloride as substrate incubated for 15 mins prior to substrate addition measure...


Bioorg Med Chem Lett 22: 4462-6 (2012)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50358087
PNG
(CHEMBL1915201)
Show SMILES COc1ccc2cc3-c4cc5OCOc5cc4CCn3cc2\c1=[NH+]\CCc1ccc(F)cc1
Show InChI InChI=1S/C27H23FN2O3/c1-31-24-7-4-18-12-23-21-14-26-25(32-16-33-26)13-19(21)9-11-30(23)15-22(18)27(24)29-10-8-17-2-5-20(28)6-3-17/h2-7,12-15H,8-11,16H2,1H3/p+1/b29-27-
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n/an/a 238n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylthiocholine chloride substrate as substrate preincubated for 15 mins by Ellman's method


Eur J Med Chem 46: 5885-93 (2011)

More data for this
Ligand-Target Pair
Lysine-specific demethylase 2A


(Homo sapiens)
BDBM50395083
PNG
(CHEMBL2164246)
Show SMILES NNC(=O)CCC(O)=O
Show InChI InChI=1S/C4H8N2O3/c5-6-3(7)1-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)
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n/an/a 250n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human KDM2A expressed in Escherichia coli using methyl lysine peptide substrate by AlphaScreen assay


J Med Chem 55: 6639-43 (2012)

More data for this
Ligand-Target Pair
Phosphodiesterase 4 and 5 (PDE4 and PDE5)


(Homo sapiens (human))
BDBM50365061
PNG
(CHEMBL1951070)
Show SMILES COc1ccc(cc1OC)C1=NN(CCCCCCNCC(O)c2ccc(O)c(NC=O)c2)C(=O)C2CCCCC12
Show InChI InChI=1S/C31H42N4O6/c1-40-28-14-12-22(18-29(28)41-2)30-23-9-5-6-10-24(23)31(39)35(34-30)16-8-4-3-7-15-32-19-27(38)21-11-13-26(37)25(17-21)33-20-36/h11-14,17-18,20,23-24,27,32,37-38H,3-10,15-16,19H2,1-2H3,(H,33,36)
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n/an/a 251n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE4B2-mediated cAMP hydrolysis for 30 mins by colorimetric assay


Bioorg Med Chem Lett 22: 1523-6 (2012)

More data for this
Ligand-Target Pair
Phosphodiesterase 4 and 5 (PDE4 and PDE5)


(Homo sapiens (human))
BDBM50365060
PNG
(CHEMBL1951069)
Show SMILES COc1ccc(cc1OC)C1=NN(CCCCCNCC(O)c2ccc(O)c(NC=O)c2)C(=O)C2CCCCC12
Show InChI InChI=1S/C30H40N4O6/c1-39-27-13-11-21(17-28(27)40-2)29-22-8-4-5-9-23(22)30(38)34(33-29)15-7-3-6-14-31-18-26(37)20-10-12-25(36)24(16-20)32-19-35/h10-13,16-17,19,22-23,26,31,36-37H,3-9,14-15,18H2,1-2H3,(H,32,35)
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n/an/a 257n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE4B2-mediated cAMP hydrolysis for 30 mins by colorimetric assay


Bioorg Med Chem Lett 22: 1523-6 (2012)

More data for this
Ligand-Target Pair
Phosphodiesterase 4 and 5 (PDE4 and PDE5)


(Homo sapiens (human))
BDBM50365058
PNG
(CHEMBL1951067)
Show SMILES COc1ccc(cc1OC)C1=NN(CCCCNC[C@H](O)c2ccc(O)c(NC=O)c2)C(=O)C2CCCCC12
Show InChI InChI=1S/C29H38N4O6/c1-38-26-12-10-20(16-27(26)39-2)28-21-7-3-4-8-22(21)29(37)33(32-28)14-6-5-13-30-17-25(36)19-9-11-24(35)23(15-19)31-18-34/h9-12,15-16,18,21-22,25,30,35-36H,3-8,13-14,17H2,1-2H3,(H,31,34)/t21?,22?,25-/m0/s1
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n/an/a 265n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE4B2-mediated cAMP hydrolysis for 30 mins by colorimetric assay


Bioorg Med Chem Lett 22: 1523-6 (2012)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50386062
PNG
(CHEMBL2043061)
Show SMILES CCN(CC)CCCCCCOc1cc2C(=O)\C(Cc2cc1OC)=C/c1ccncc1
Show InChI InChI=1S/C26H34N2O3/c1-4-28(5-2)14-8-6-7-9-15-31-25-19-23-21(18-24(25)30-3)17-22(26(23)29)16-20-10-12-27-13-11-20/h10-13,16,18-19H,4-9,14-15,17H2,1-3H3/b22-16-
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n/an/a 271n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of electric eel acetylcholine esterase using acetylcholine chloride as substrate incubated for 15 mins prior to substrate addition measure...


Bioorg Med Chem Lett 22: 4462-6 (2012)

More data for this
Ligand-Target Pair
Phosphodiesterase 4 and 5 (PDE4 and PDE5)


(Homo sapiens (human))
BDBM50365057
PNG
(CHEMBL1951066)
Show SMILES COc1ccc(cc1OC)C1=NN(CCCCNCC(O)c2ccc(O)c(NC=O)c2)C(=O)C2CCCCC12
Show InChI InChI=1S/C29H38N4O6/c1-38-26-12-10-20(16-27(26)39-2)28-21-7-3-4-8-22(21)29(37)33(32-28)14-6-5-13-30-17-25(36)19-9-11-24(35)23(15-19)31-18-34/h9-12,15-16,18,21-22,25,30,35-36H,3-8,13-14,17H2,1-2H3,(H,31,34)
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n/an/a 278n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE4B2-mediated cAMP hydrolysis for 30 mins by colorimetric assay


Bioorg Med Chem Lett 22: 1523-6 (2012)

More data for this
Ligand-Target Pair
Phosphodiesterase 4 and 5 (PDE4 and PDE5)


(Homo sapiens (human))
BDBM50365056
PNG
(CHEMBL1951065)
Show SMILES COc1ccc(cc1OC)C1=NN(CCNCC(O)c2ccc(O)c(NC=O)c2)C(=O)C2CCCCC12
Show InChI InChI=1S/C27H34N4O6/c1-36-24-10-8-18(14-25(24)37-2)26-19-5-3-4-6-20(19)27(35)31(30-26)12-11-28-15-23(34)17-7-9-22(33)21(13-17)29-16-32/h7-10,13-14,16,19-20,23,28,33-34H,3-6,11-12,15H2,1-2H3,(H,29,32)
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n/an/a 280n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE4B2-mediated cAMP hydrolysis for 30 mins by colorimetric assay


Bioorg Med Chem Lett 22: 1523-6 (2012)

More data for this
Ligand-Target Pair
Phosphodiesterase 4 and 5 (PDE4 and PDE5)


(Homo sapiens (human))
BDBM50365059
PNG
(CHEMBL1951068)
Show SMILES COc1ccc(cc1OC)C1=NN(CCCCNC[C@@H](O)c2ccc(O)c(NC=O)c2)C(=O)C2CCCCC12
Show InChI InChI=1S/C29H38N4O6/c1-38-26-12-10-20(16-27(26)39-2)28-21-7-3-4-8-22(21)29(37)33(32-28)14-6-5-13-30-17-25(36)19-9-11-24(35)23(15-19)31-18-34/h9-12,15-16,18,21-22,25,30,35-36H,3-8,13-14,17H2,1-2H3,(H,31,34)/t21?,22?,25-/m1/s1
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n/an/a 284n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE4B2-mediated cAMP hydrolysis for 30 mins by colorimetric assay


Bioorg Med Chem Lett 22: 1523-6 (2012)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50386056
PNG
(CHEMBL2043055)
Show SMILES COc1cc2C\C(=C\c3ccncc3)C(=O)c2cc1OCCCCCN1CCCCC1
Show InChI InChI=1S/C26H32N2O3/c1-30-24-18-21-17-22(16-20-8-10-27-11-9-20)26(29)23(21)19-25(24)31-15-7-3-6-14-28-12-4-2-5-13-28/h8-11,16,18-19H,2-7,12-15,17H2,1H3/b22-16-
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n/an/a 288n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of electric eel acetylcholine esterase using acetylcholine chloride as substrate incubated for 15 mins prior to substrate addition measure...


Bioorg Med Chem Lett 22: 4462-6 (2012)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)
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n/an/a 311n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylthiocholine chloride substrate as substrate preincubated for 15 mins by Ellman's method


Eur J Med Chem 46: 5885-93 (2011)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50358075
PNG
(CHEMBL1915192)
Show SMILES COc1ccc2cc3-c4cc5OCOc5cc4CCn3cc2\c1=[NH+]\CCCCOc1ccccc1
Show InChI InChI=1S/C29H28N2O4/c1-32-26-10-9-20-15-25-23-17-28-27(34-19-35-28)16-21(23)11-13-31(25)18-24(20)29(26)30-12-5-6-14-33-22-7-3-2-4-8-22/h2-4,7-10,15-18H,5-6,11-14,19H2,1H3/p+1/b30-29-
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n/an/a 349n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylthiocholine chloride substrate as substrate preincubated for 15 mins by Ellman's method


Eur J Med Chem 46: 5885-93 (2011)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50386071
PNG
(CHEMBL2043051)
Show SMILES COc1cc2CCC(=O)c2cc1OCCCCCN1CCCCC1
Show InChI InChI=1S/C20H29NO3/c1-23-19-14-16-8-9-18(22)17(16)15-20(19)24-13-7-3-6-12-21-10-4-2-5-11-21/h14-15H,2-13H2,1H3
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n/an/a 361n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of electric eel acetylcholine esterase using acetylcholine chloride as substrate incubated for 15 mins prior to substrate addition measure...


Bioorg Med Chem Lett 22: 4462-6 (2012)

More data for this
Ligand-Target Pair
Lysine-specific demethylase 2A


(Homo sapiens)
BDBM50395078
PNG
(CHEMBL2164245)
Show SMILES CNNC(=O)CCC(O)=O
Show InChI InChI=1S/C5H10N2O3/c1-6-7-4(8)2-3-5(9)10/h6H,2-3H2,1H3,(H,7,8)(H,9,10)
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n/an/a 370n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human KDM2A expressed in Escherichia coli using methyl lysine peptide substrate by AlphaScreen assay


J Med Chem 55: 6639-43 (2012)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50203126
PNG
(3,4-dimethoxy-6,7-dihydro-[1,3]dioxolo[4,5-g]pyrid...)
Show SMILES COc1ccc2cc3-c4cc5OCOc5cc4CC[n+]3cc2c1OC
Show InChI InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1
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n/an/a 374n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylthiocholine chloride substrate as substrate preincubated for 15 mins by Ellman's method


Eur J Med Chem 46: 5885-93 (2011)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50358094
PNG
(CHEMBL1915208)
Show SMILES COc1ccc2cc3-c4cc5OCOc5cc4CCn3cc2\c1=[NH+]\CCCCOc1cccc2ccccc12
Show InChI InChI=1S/C33H30N2O4/c1-36-30-12-11-23-17-28-26-19-32-31(38-21-39-32)18-24(26)13-15-35(28)20-27(23)33(30)34-14-4-5-16-37-29-10-6-8-22-7-2-3-9-25(22)29/h2-3,6-12,17-20H,4-5,13-16,21H2,1H3/p+1/b34-33-
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n/an/a 400n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylthiocholine chloride substrate as substrate preincubated for 15 mins by Ellman's method


Eur J Med Chem 46: 5885-93 (2011)

More data for this
Ligand-Target Pair
Histone Lysine Demethylase


(Homo sapiens (human))
BDBM50129197
PNG
(4-(Hydroxyamino)-4-oxobutanoic acid | CHEMBL51979 ...)
Show SMILES ONC(=O)CCC(O)=O
Show InChI InChI=1S/C4H7NO4/c6-3(5-9)1-2-4(7)8/h9H,1-2H2,(H,5,6)(H,7,8)
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n/an/a 400n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human KDM4E expressed in Escherichia coli using methyl lysine peptide substrate by AlphaScreen assay


J Med Chem 55: 6639-43 (2012)

More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50358081
PNG
(CHEMBL541672)
Show SMILES COc1ccc2cc3-c4cc5OCOc5cc4CCn3cc2\c1=[NH+]\CCc1ccccc1
Show InChI InChI=1S/C27H24N2O3/c1-30-24-8-7-19-13-23-21-15-26-25(31-17-32-26)14-20(21)10-12-29(23)16-22(19)27(24)28-11-9-18-5-3-2-4-6-18/h2-8,13-16H,9-12,17H2,1H3/p+1/b28-27-
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n/an/a 406n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using butylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method


Eur J Med Chem 46: 5885-93 (2011)

More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50358093
PNG
(CHEMBL1915207)
Show SMILES COc1ccc2cc3-c4cc5OCOc5cc4CCn3cc2\c1=[NH+]\CCc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C27H22Cl2N2O3/c1-32-24-5-3-17-10-23-20-13-26-25(33-15-34-26)11-18(20)7-9-31(23)14-21(17)27(24)30-8-6-16-2-4-19(28)12-22(16)29/h2-5,10-14H,6-9,15H2,1H3/p+1/b30-27-
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n/an/a 424n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using butylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method


Eur J Med Chem 46: 5885-93 (2011)

More data for this
Ligand-Target Pair
Lysine-specific demethylase 2A


(Homo sapiens)
BDBM50129197
PNG
(4-(Hydroxyamino)-4-oxobutanoic acid | CHEMBL51979 ...)
Show SMILES ONC(=O)CCC(O)=O
Show InChI InChI=1S/C4H7NO4/c6-3(5-9)1-2-4(7)8/h9H,1-2H2,(H,5,6)(H,7,8)
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n/an/a 430n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human KDM2A expressed in Escherichia coli using methyl lysine peptide substrate by AlphaScreen assay


J Med Chem 55: 6639-43 (2012)

More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50358087
PNG
(CHEMBL1915201)
Show SMILES COc1ccc2cc3-c4cc5OCOc5cc4CCn3cc2\c1=[NH+]\CCc1ccc(F)cc1
Show InChI InChI=1S/C27H23FN2O3/c1-31-24-7-4-18-12-23-21-14-26-25(32-16-33-26)13-19(21)9-11-30(23)15-22(18)27(24)29-10-8-17-2-5-20(28)6-3-17/h2-7,12-15H,8-11,16H2,1H3/p+1/b29-27-
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n/an/a 445n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using butylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method


Eur J Med Chem 46: 5885-93 (2011)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50358091
PNG
(CHEMBL1915205)
Show SMILES COc1ccc2cc3-c4cc5OCOc5cc4CCn3cc2\c1=[NH+]\CCc1ccc(C)cc1
Show InChI InChI=1S/C28H26N2O3/c1-18-3-5-19(6-4-18)9-11-29-28-23-16-30-12-10-21-14-26-27(33-17-32-26)15-22(21)24(30)13-20(23)7-8-25(28)31-2/h3-8,13-16H,9-12,17H2,1-2H3/p+1/b29-28-
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n/an/a 449n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylthiocholine chloride substrate as substrate preincubated for 15 mins by Ellman's method


Eur J Med Chem 46: 5885-93 (2011)

More data for this
Ligand-Target Pair
Lysine-specific demethylase 7B (KDM7B)


(Homo sapiens (Human))
BDBM50395083
PNG
(CHEMBL2164246)
Show SMILES NNC(=O)CCC(O)=O
Show InChI InChI=1S/C4H8N2O3/c5-6-3(7)1-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)
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n/an/a 480n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human PHF8 expressed in Escherichia coli using methyl lysine peptide substrate by AlphaScreen assay


J Med Chem 55: 6639-43 (2012)

More data for this
Ligand-Target Pair
Lysine-specific demethylase 5C


(Homo sapiens)
BDBM50395083
PNG
(CHEMBL2164246)
Show SMILES NNC(=O)CCC(O)=O
Show InChI InChI=1S/C4H8N2O3/c5-6-3(7)1-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)
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n/an/a 480n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human KDM5C catalytic domain expressed in Sf9 cells using methyl lysine peptide substrate by AlphaScreen assay


J Med Chem 55: 6639-43 (2012)

More data for this
Ligand-Target Pair
Phosphodiesterase 4 and 5 (PDE4 and PDE5)


(Homo sapiens (human))
BDBM50042058
PNG
((-)-rolipram | (4R)-4-[3-(cyclopentyloxy)-4-methox...)
Show SMILES COc1ccc(cc1OC1CCCC1)[C@@H]1CNC(=O)C1
Show InChI InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)/t12-/m0/s1
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n/an/a 500n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE4B2-mediated cAMP hydrolysis for 30 mins by colorimetric assay


Bioorg Med Chem Lett 22: 1523-6 (2012)

More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50358094
PNG
(CHEMBL1915208)
Show SMILES COc1ccc2cc3-c4cc5OCOc5cc4CCn3cc2\c1=[NH+]\CCCCOc1cccc2ccccc12
Show InChI InChI=1S/C33H30N2O4/c1-36-30-12-11-23-17-28-26-19-32-31(38-21-39-32)18-24(26)13-15-35(28)20-27(23)33(30)34-14-4-5-16-37-29-10-6-8-22-7-2-3-9-25(22)29/h2-3,6-12,17-20H,4-5,13-16,21H2,1H3/p+1/b34-33-
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n/an/a 511n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using butylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method


Eur J Med Chem 46: 5885-93 (2011)

More data for this
Ligand-Target Pair
Phosphodiesterase 4 and 5 (PDE4 and PDE5)


(Homo sapiens (human))
BDBM50365055
PNG
(CHEMBL82318)
Show SMILES COc1ccc(cc1OC)C1=NNC(=O)C2CCCCC12
Show InChI InChI=1S/C16H20N2O3/c1-20-13-8-7-10(9-14(13)21-2)15-11-5-3-4-6-12(11)16(19)18-17-15/h7-9,11-12H,3-6H2,1-2H3,(H,18,19)
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n/an/a 520n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE4B2-mediated cAMP hydrolysis for 30 mins by colorimetric assay


Bioorg Med Chem Lett 22: 1523-6 (2012)

More data for this
Ligand-Target Pair
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