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Compile Data Set for Download or QSAR

Found 112 hits with Last Name = 'campo' and Initial = 'b'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50009661
PNG
(CHEMBL3235218)
Show SMILES O\N=C\C(=O)NCCCCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C21H28N4O2/c26-20(15-24-27)22-13-7-1-2-8-14-23-21-16-9-3-5-11-18(16)25-19-12-6-4-10-17(19)21/h3,5,9,11,15,27H,1-2,4,6-8,10,12-14H2,(H,22,26)(H,23,25)/b24-15+
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PubMed
588n/an/an/an/an/an/an/an/a



Southwest Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human AChE using acetylthiocholine as substrate after 4 hrs by robotic spectrophotometric assay


Bioorg Med Chem Lett 24: 1711-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.049
BindingDB Entry DOI: 10.7270/Q280545W
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50009659
PNG
(CHEMBL3235216)
Show SMILES O\N=C\C(=O)NCCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C19H24N4O2/c24-18(13-22-25)20-11-5-6-12-21-19-14-7-1-3-9-16(14)23-17-10-4-2-8-15(17)19/h1,3,7,9,13,25H,2,4-6,8,10-12H2,(H,20,24)(H,21,23)/b22-13+
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1.49E+3n/an/an/an/an/an/an/an/a



Southwest Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human AChE using acetylthiocholine as substrate after 4 hrs by robotic spectrophotometric assay


Bioorg Med Chem Lett 24: 1711-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.049
BindingDB Entry DOI: 10.7270/Q280545W
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50009660
PNG
(CHEMBL3235217)
Show SMILES O\N=C(/C#N)C(=O)NCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C19H21N5O2/c20-12-17(24-26)19(25)22-11-5-10-21-18-13-6-1-3-8-15(13)23-16-9-4-2-7-14(16)18/h1,3,6,8,26H,2,4-5,7,9-11H2,(H,21,23)(H,22,25)/b24-17+
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3.08E+3n/an/an/an/an/an/an/an/a



Southwest Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human AChE using acetylthiocholine as substrate after 4 hrs by robotic spectrophotometric assay


Bioorg Med Chem Lett 24: 1711-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.049
BindingDB Entry DOI: 10.7270/Q280545W
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50009658
PNG
(CHEMBL3235215)
Show SMILES Cl.O\N=C\C(=O)NCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C18H22N4O2.ClH/c23-17(12-21-24)19-10-5-11-20-18-13-6-1-3-8-15(13)22-16-9-4-2-7-14(16)18;/h1,3,6,8,12,24H,2,4-5,7,9-11H2,(H,19,23)(H,20,22);1H/b21-12+;
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6.22E+3n/an/an/an/an/an/an/an/a



Southwest Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human AChE using acetylthiocholine as substrate after 4 hrs by robotic spectrophotometric assay


Bioorg Med Chem Lett 24: 1711-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.049
BindingDB Entry DOI: 10.7270/Q280545W
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50009664
PNG
(CHEMBL3235221)
Show SMILES O\N=C\C(=O)c1ccc(OCC2CCN(Cc3ccccc3)CC2)nc1
Show InChI InChI=1S/C20H23N3O3/c24-19(13-22-25)18-6-7-20(21-12-18)26-15-17-8-10-23(11-9-17)14-16-4-2-1-3-5-16/h1-7,12-13,17,25H,8-11,14-15H2/b22-13+
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3.12E+4n/an/an/an/an/an/an/an/a



Southwest Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human AChE using acetylthiocholine as substrate after 4 hrs by robotic spectrophotometric assay


Bioorg Med Chem Lett 24: 1711-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.049
BindingDB Entry DOI: 10.7270/Q280545W
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50009670
PNG
(CHEMBL3235227)
Show SMILES O\N=C\C(=O)c1cnc(OCC2CCN(Cc3ccccc3)CC2)nc1
Show InChI InChI=1S/C19H22N4O3/c24-18(12-22-25)17-10-20-19(21-11-17)26-14-16-6-8-23(9-7-16)13-15-4-2-1-3-5-15/h1-5,10-12,16,25H,6-9,13-14H2/b22-12+
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5.52E+4n/an/an/an/an/an/an/an/a



Southwest Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human AChE using acetylthiocholine as substrate after 4 hrs by robotic spectrophotometric assay


Bioorg Med Chem Lett 24: 1711-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.049
BindingDB Entry DOI: 10.7270/Q280545W
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50009694
PNG
(CHEMBL3235232)
Show SMILES O\N=C\C(=O)c1ccc(OCC2CCN(Cc3ccccc3)C2)nc1
Show InChI InChI=1S/C19H21N3O3/c23-18(11-21-24)17-6-7-19(20-10-17)25-14-16-8-9-22(13-16)12-15-4-2-1-3-5-15/h1-7,10-11,16,24H,8-9,12-14H2/b21-11+
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1.37E+5n/an/an/an/an/an/an/an/a



Southwest Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human AChE using acetylthiocholine as substrate after 4 hrs by robotic spectrophotometric assay


Bioorg Med Chem Lett 24: 1711-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.049
BindingDB Entry DOI: 10.7270/Q280545W
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50009663
PNG
(CHEMBL3235220)
Show SMILES O\N=C\C(=O)c1ccnc(OCC2CCN(Cc3ccccc3)CC2)c1
Show InChI InChI=1S/C20H23N3O3/c24-19(13-22-25)18-6-9-21-20(12-18)26-15-17-7-10-23(11-8-17)14-16-4-2-1-3-5-16/h1-6,9,12-13,17,25H,7-8,10-11,14-15H2/b22-13+
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1.44E+5n/an/an/an/an/an/an/an/a



Southwest Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human AChE using acetylthiocholine as substrate after 4 hrs by robotic spectrophotometric assay


Bioorg Med Chem Lett 24: 1711-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.049
BindingDB Entry DOI: 10.7270/Q280545W
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50009667
PNG
(CHEMBL3235224)
Show SMILES O\N=C\C(=O)c1ccc(OCC2CCN(Cc3ccc(F)c(F)c3)CC2)nc1
Show InChI InChI=1S/C20H21F2N3O3/c21-17-3-1-15(9-18(17)22)12-25-7-5-14(6-8-25)13-28-20-4-2-16(10-23-20)19(26)11-24-27/h1-4,9-11,14,27H,5-8,12-13H2/b24-11+
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1.59E+5n/an/an/an/an/an/an/an/a



Southwest Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human AChE using acetylthiocholine as substrate after 4 hrs by robotic spectrophotometric assay


Bioorg Med Chem Lett 24: 1711-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.049
BindingDB Entry DOI: 10.7270/Q280545W
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50009662
PNG
(CHEMBL3235219 | US9162983, C)
Show SMILES O\N=C\C(=O)c1cccnc1OCC1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C20H23N3O3/c24-19(13-22-25)18-7-4-10-21-20(18)26-15-17-8-11-23(12-9-17)14-16-5-2-1-3-6-16/h1-7,10,13,17,25H,8-9,11-12,14-15H2/b22-13+
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1.80E+5n/an/an/an/an/an/an/an/a



Southwest Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human AChE using acetylthiocholine as substrate after 4 hrs by robotic spectrophotometric assay


Bioorg Med Chem Lett 24: 1711-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.049
BindingDB Entry DOI: 10.7270/Q280545W
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50009715
PNG
(CHEMBL3235235)
Show SMILES O\N=C\c1cnc(OCC2CCN(Cc3ccccc3)CC2)nc1
Show InChI InChI=1S/C18H22N4O2/c23-21-12-17-10-19-18(20-11-17)24-14-16-6-8-22(9-7-16)13-15-4-2-1-3-5-15/h1-5,10-12,16,23H,6-9,13-14H2/b21-12+
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1.99E+5n/an/an/an/an/an/an/an/a



Southwest Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human AChE using acetylthiocholine as substrate after 4 hrs by robotic spectrophotometric assay


Bioorg Med Chem Lett 24: 1711-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.049
BindingDB Entry DOI: 10.7270/Q280545W
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50009665
PNG
(CHEMBL3235222)
Show SMILES O\N=C\C(=O)c1cccc(OCC2CCN(Cc3ccccc3)CC2)n1
Show InChI InChI=1S/C20H23N3O3/c24-19(13-21-25)18-7-4-8-20(22-18)26-15-17-9-11-23(12-10-17)14-16-5-2-1-3-6-16/h1-8,13,17,25H,9-12,14-15H2/b21-13+
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1.99E+5n/an/an/an/an/an/an/an/a



Southwest Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human AChE using acetylthiocholine as substrate after 4 hrs by robotic spectrophotometric assay


Bioorg Med Chem Lett 24: 1711-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.049
BindingDB Entry DOI: 10.7270/Q280545W
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50009675
PNG
(CHEMBL3235230)
Show SMILES COc1ccc(CN2CCCCC2COc2ccc(cn2)C(=O)\C=N\O)cc1OC
Show InChI InChI=1S/C22H27N3O5/c1-28-20-8-6-16(11-21(20)29-2)14-25-10-4-3-5-18(25)15-30-22-9-7-17(12-23-22)19(26)13-24-27/h6-9,11-13,18,27H,3-5,10,14-15H2,1-2H3/b24-13+
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2.33E+5n/an/an/an/an/an/an/an/a



Southwest Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human AChE using acetylthiocholine as substrate after 4 hrs by robotic spectrophotometric assay


Bioorg Med Chem Lett 24: 1711-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.049
BindingDB Entry DOI: 10.7270/Q280545W
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50009650
PNG
(CHEMBL3235207)
Show SMILES CC(=O)C(=N/O)\C(=O)NC1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C16H21N3O3/c1-12(20)15(18-22)16(21)17-14-7-9-19(10-8-14)11-13-5-3-2-4-6-13/h2-6,14,22H,7-11H2,1H3,(H,17,21)/b18-15+
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2.34E+5n/an/an/an/an/an/an/an/a



Southwest Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human AChE using acetylthiocholine as substrate after 4 hrs by robotic spectrophotometric assay


Bioorg Med Chem Lett 24: 1711-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.049
BindingDB Entry DOI: 10.7270/Q280545W
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50009713
PNG
(CHEMBL3235234)
Show SMILES O\N=C\c1ccc(OCC2CCN(Cc3ccccc3)CC2)nc1
Show InChI InChI=1S/C19H23N3O2/c23-21-13-18-6-7-19(20-12-18)24-15-17-8-10-22(11-9-17)14-16-4-2-1-3-5-16/h1-7,12-13,17,23H,8-11,14-15H2/b21-13+
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2.66E+5n/an/an/an/an/an/an/an/a



Southwest Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human AChE using acetylthiocholine as substrate after 4 hrs by robotic spectrophotometric assay


Bioorg Med Chem Lett 24: 1711-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.049
BindingDB Entry DOI: 10.7270/Q280545W
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50009671
PNG
(CHEMBL3235228)
Show SMILES O\N=C\C(=O)c1ccc(NCC2CCN(Cc3ccccc3)CC2)nc1
Show InChI InChI=1S/C20H24N4O2/c25-19(14-23-26)18-6-7-20(22-13-18)21-12-16-8-10-24(11-9-16)15-17-4-2-1-3-5-17/h1-7,13-14,16,26H,8-12,15H2,(H,21,22)/b23-14+
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2.86E+5n/an/an/an/an/an/an/an/a



Southwest Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human AChE using acetylthiocholine as substrate after 4 hrs by robotic spectrophotometric assay


Bioorg Med Chem Lett 24: 1711-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.049
BindingDB Entry DOI: 10.7270/Q280545W
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50009669
PNG
(CHEMBL3235226)
Show SMILES O\N=C\C(=O)c1ccc(OCC2CCN(Cc3cccc(Cl)c3)CC2)nc1
Show InChI InChI=1S/C20H22ClN3O3/c21-18-3-1-2-16(10-18)13-24-8-6-15(7-9-24)14-27-20-5-4-17(11-22-20)19(25)12-23-26/h1-5,10-12,15,26H,6-9,13-14H2/b23-12+
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2.98E+5n/an/an/an/an/an/an/an/a



Southwest Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human AChE using acetylthiocholine as substrate after 4 hrs by robotic spectrophotometric assay


Bioorg Med Chem Lett 24: 1711-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.049
BindingDB Entry DOI: 10.7270/Q280545W
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50009673
PNG
(CHEMBL3235229)
Show SMILES COc1ccc(CN2CCCC(COc3ccc(cn3)C(=O)\C=N\O)C2)cc1OC
Show InChI InChI=1S/C22H27N3O5/c1-28-20-7-5-16(10-21(20)29-2)13-25-9-3-4-17(14-25)15-30-22-8-6-18(11-23-22)19(26)12-24-27/h5-8,10-12,17,27H,3-4,9,13-15H2,1-2H3/b24-12+
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3.45E+5n/an/an/an/an/an/an/an/a



Southwest Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human AChE using acetylthiocholine as substrate after 4 hrs by robotic spectrophotometric assay


Bioorg Med Chem Lett 24: 1711-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.049
BindingDB Entry DOI: 10.7270/Q280545W
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50009692
PNG
(CHEMBL3235231)
Show SMILES O\N=C\C(=O)c1ccc(OCC2CCCCN2Cc2ccccc2)nc1
Show InChI InChI=1S/C20H23N3O3/c24-19(13-22-25)17-9-10-20(21-12-17)26-15-18-8-4-5-11-23(18)14-16-6-2-1-3-7-16/h1-3,6-7,9-10,12-13,18,25H,4-5,8,11,14-15H2/b22-13+
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5.51E+5n/an/an/an/an/an/an/an/a



Southwest Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human AChE using acetylthiocholine as substrate after 4 hrs by robotic spectrophotometric assay


Bioorg Med Chem Lett 24: 1711-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.049
BindingDB Entry DOI: 10.7270/Q280545W
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50009655
PNG
(CHEMBL3235212)
Show SMILES COc1cc2CCN(CCCNC(=O)\C=N\O)C(c3ccccc3)c2cc1OC
Show InChI InChI=1S/C22H27N3O4/c1-28-19-13-17-9-12-25(11-6-10-23-21(26)15-24-27)22(16-7-4-3-5-8-16)18(17)14-20(19)29-2/h3-5,7-8,13-15,22,27H,6,9-12H2,1-2H3,(H,23,26)/b24-15+
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5.95E+5n/an/an/an/an/an/an/an/a



Southwest Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human AChE using acetylthiocholine as substrate after 4 hrs by robotic spectrophotometric assay


Bioorg Med Chem Lett 24: 1711-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.049
BindingDB Entry DOI: 10.7270/Q280545W
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50009652
PNG
(CHEMBL3235209)
Show SMILES O\N=C(/C#N)C(=O)NC1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C15H18N4O2/c16-10-14(18-21)15(20)17-13-6-8-19(9-7-13)11-12-4-2-1-3-5-12/h1-5,13,21H,6-9,11H2,(H,17,20)/b18-14+
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7.33E+5n/an/an/an/an/an/an/an/a



Southwest Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human AChE using acetylthiocholine as substrate after 4 hrs by robotic spectrophotometric assay


Bioorg Med Chem Lett 24: 1711-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.049
BindingDB Entry DOI: 10.7270/Q280545W
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50009668
PNG
(CHEMBL3235225)
Show SMILES O\N=C\C(=O)c1ccc(OCC2CCN(Cc3ccc(cc3)C#N)CC2)nc1
Show InChI InChI=1S/C21H22N4O3/c22-11-16-1-3-17(4-2-16)14-25-9-7-18(8-10-25)15-28-21-6-5-19(12-23-21)20(26)13-24-27/h1-6,12-13,18,27H,7-10,14-15H2/b24-13+
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1.61E+6n/an/an/an/an/an/an/an/a



Southwest Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human AChE using acetylthiocholine as substrate after 4 hrs by robotic spectrophotometric assay


Bioorg Med Chem Lett 24: 1711-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.049
BindingDB Entry DOI: 10.7270/Q280545W
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50009654
PNG
(CHEMBL3235211)
Show SMILES COc1ccc(CN2CCC(CNC(=O)C(=N\O)\C(C)=O)CC2)cc1OC
Show InChI InChI=1S/C19H27N3O5/c1-13(23)18(21-25)19(24)20-11-14-6-8-22(9-7-14)12-15-4-5-16(26-2)17(10-15)27-3/h4-5,10,14,25H,6-9,11-12H2,1-3H3,(H,20,24)/b21-18+
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1.63E+6n/an/an/an/an/an/an/an/a



Southwest Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human AChE using acetylthiocholine as substrate after 4 hrs by robotic spectrophotometric assay


Bioorg Med Chem Lett 24: 1711-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.049
BindingDB Entry DOI: 10.7270/Q280545W
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50009656
PNG
(CHEMBL3235213)
Show SMILES COc1cc2CCN(CCCNC(=O)C(=N\O)\C(C)=O)C(c3ccccc3)c2cc1OC
Show InChI InChI=1S/C24H29N3O5/c1-16(28)22(26-30)24(29)25-11-7-12-27-13-10-18-14-20(31-2)21(32-3)15-19(18)23(27)17-8-5-4-6-9-17/h4-6,8-9,14-15,23,30H,7,10-13H2,1-3H3,(H,25,29)/b26-22+
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1.93E+6n/an/an/an/an/an/an/an/a



Southwest Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human AChE using acetylthiocholine as substrate after 4 hrs by robotic spectrophotometric assay


Bioorg Med Chem Lett 24: 1711-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.049
BindingDB Entry DOI: 10.7270/Q280545W
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50009666
PNG
(CHEMBL3235223)
Show SMILES COc1ccc(CN2CCC(COc3ccc(cn3)C(=O)\C=N\O)CC2)cc1OC
Show InChI InChI=1S/C22H27N3O5/c1-28-20-5-3-17(11-21(20)29-2)14-25-9-7-16(8-10-25)15-30-22-6-4-18(12-23-22)19(26)13-24-27/h3-6,11-13,16,27H,7-10,14-15H2,1-2H3/b24-13+
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1.93E+6n/an/an/an/an/an/an/an/a



Southwest Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human AChE using acetylthiocholine as substrate after 4 hrs by robotic spectrophotometric assay


Bioorg Med Chem Lett 24: 1711-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.049
BindingDB Entry DOI: 10.7270/Q280545W
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50009651
PNG
(CHEMBL3235208 | US9162983, E)
Show SMILES CC(=O)C(=N/O)\C(=O)NCC1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C17H23N3O3/c1-13(21)16(19-23)17(22)18-11-14-7-9-20(10-8-14)12-15-5-3-2-4-6-15/h2-6,14,23H,7-12H2,1H3,(H,18,22)/b19-16+
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2.30E+6n/an/an/an/an/an/an/an/a



Southwest Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human AChE using acetylthiocholine as substrate after 4 hrs by robotic spectrophotometric assay


Bioorg Med Chem Lett 24: 1711-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.049
BindingDB Entry DOI: 10.7270/Q280545W
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50009648
PNG
(CHEMBL3235205)
Show SMILES O\N=C\C(=O)NC1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C14H19N3O2/c18-14(10-15-19)16-13-6-8-17(9-7-13)11-12-4-2-1-3-5-12/h1-5,10,13,19H,6-9,11H2,(H,16,18)/b15-10+
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2.43E+6n/an/an/an/an/an/an/an/a



Southwest Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human AChE using acetylthiocholine as substrate after 4 hrs by robotic spectrophotometric assay


Bioorg Med Chem Lett 24: 1711-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.049
BindingDB Entry DOI: 10.7270/Q280545W
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50009711
PNG
(CHEMBL3235233)
Show SMILES COc1ccc(CN2CCC(COc3ccc(cn3)C(=O)\C=N\O)C2)cc1OC
Show InChI InChI=1S/C21H25N3O5/c1-27-19-5-3-15(9-20(19)28-2)12-24-8-7-16(13-24)14-29-21-6-4-17(10-22-21)18(25)11-23-26/h3-6,9-11,16,26H,7-8,12-14H2,1-2H3/b23-11+
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2.52E+6n/an/an/an/an/an/an/an/a



Southwest Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human AChE using acetylthiocholine as substrate after 4 hrs by robotic spectrophotometric assay


Bioorg Med Chem Lett 24: 1711-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.049
BindingDB Entry DOI: 10.7270/Q280545W
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50009657
PNG
(CHEMBL3235214)
Show SMILES COc1cc2CCN(CCCNC(=O)C(=N\O)\C(C)=O)Cc2cc1OC
Show InChI InChI=1S/C18H25N3O5/c1-12(22)17(20-24)18(23)19-6-4-7-21-8-5-13-9-15(25-2)16(26-3)10-14(13)11-21/h9-10,24H,4-8,11H2,1-3H3,(H,19,23)/b20-17+
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2.67E+6n/an/an/an/an/an/an/an/a



Southwest Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human AChE using acetylthiocholine as substrate after 4 hrs by robotic spectrophotometric assay


Bioorg Med Chem Lett 24: 1711-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.049
BindingDB Entry DOI: 10.7270/Q280545W
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50009649
PNG
(CHEMBL3235206)
Show SMILES O\N=C\C(=O)NCC1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C15H21N3O2/c19-15(11-17-20)16-10-13-6-8-18(9-7-13)12-14-4-2-1-3-5-14/h1-5,11,13,20H,6-10,12H2,(H,16,19)/b17-11+
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3.18E+6n/an/an/an/an/an/an/an/a



Southwest Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human AChE using acetylthiocholine as substrate after 4 hrs by robotic spectrophotometric assay


Bioorg Med Chem Lett 24: 1711-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.049
BindingDB Entry DOI: 10.7270/Q280545W
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50009653
PNG
(CHEMBL3235210)
Show SMILES O\N=C(/C#N)C(=O)NCC1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C16H20N4O2/c17-10-15(19-22)16(21)18-11-13-6-8-20(9-7-13)12-14-4-2-1-3-5-14/h1-5,13,22H,6-9,11-12H2,(H,18,21)/b19-15+
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9.50E+7n/an/an/an/an/an/an/an/a



Southwest Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human AChE using acetylthiocholine as substrate after 4 hrs by robotic spectrophotometric assay


Bioorg Med Chem Lett 24: 1711-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.049
BindingDB Entry DOI: 10.7270/Q280545W
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase haspin


(Homo sapiens (Human))
BDBM50603975
PNG
(CHEMBL5201780)
Show SMILES CC1(N)CCN(CC1)c1nn2c(cnc2s1)-c1ccc(F)cc1F
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01995
BindingDB Entry DOI: 10.7270/Q2H70KXT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase haspin


(Homo sapiens (Human))
BDBM50603974
PNG
(CHEMBL5201904)
Show SMILES COc1ccc(cn1)-c1cnc2sc(N[C@@H]3CC[C@H](N)CC3)nn12 |r,wU:15.15,18.19,(-7.26,4.65,;-5.72,4.65,;-4.95,3.32,;-5.72,1.98,;-4.96,.65,;-3.42,.65,;-2.64,1.99,;-3.42,3.32,;-2.65,-.68,;-3.1,-2.13,;-1.86,-3.05,;-.65,-2.17,;.9,-2.18,;1.42,-.69,;2.91,-.3,;4,-1.38,;3.6,-2.87,;4.69,-3.96,;6.17,-3.56,;7.26,-4.65,;6.57,-2.07,;5.48,-.99,;.2,.22,;-1.11,-.68,)|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01995
BindingDB Entry DOI: 10.7270/Q2H70KXT
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase haspin


(Homo sapiens (Human))
BDBM50603992
PNG
(CHEMBL5179988)
Show SMILES CC(C)(N)CNc1nn2c(cnc2s1)-c1ccc(F)cc1F
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01995
BindingDB Entry DOI: 10.7270/Q2H70KXT
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM151585
PNG
(US11739089, Compound Ketoconazole | US8987315, Ket...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OCC2COC(Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3
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n/an/a 13n/an/an/an/an/an/a



University of Liverpool

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes assessed as testosterone 6beta-hydroxylation after 4 to 40 mins in presence of NADPH by LCMS analysis


Bioorg Med Chem 26: 2996-3005 (2018)


Article DOI: 10.1016/j.bmc.2018.05.006
BindingDB Entry DOI: 10.7270/Q2K076SB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM151585
PNG
(US11739089, Compound Ketoconazole | US8987315, Ket...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OCC2COC(Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3
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n/an/a 22n/an/an/an/an/an/a



University of Liverpool

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes assessed as midazolam 1'-hydroxylation after 4 to 40 mins in presence of NADPH by LCMS analysis


Bioorg Med Chem 26: 2996-3005 (2018)


Article DOI: 10.1016/j.bmc.2018.05.006
BindingDB Entry DOI: 10.7270/Q2K076SB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50121975
PNG
((6-Methoxy-quinolin-4-yl)-(5-vinyl-1-aza-bicyclo[2...)
Show SMILES COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1 |r,THB:20:19:12.13:16.15,10:12:18.19:16.15|
Show InChI InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1
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n/an/a 25n/an/an/an/an/an/a



University of Liverpool

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes assessed as dextromethorphan O-demethylation after 4 to 40 mins in presence of NADPH by LCMS analysis


Bioorg Med Chem 26: 2996-3005 (2018)


Article DOI: 10.1016/j.bmc.2018.05.006
BindingDB Entry DOI: 10.7270/Q2K076SB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase haspin


(Homo sapiens (Human))
BDBM50603978
PNG
(CHEMBL5187817)
Show SMILES COc1ccc(-c2cnc3sc(nn23)N2CCC(C)(N)CC2)c(F)c1
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01995
BindingDB Entry DOI: 10.7270/Q2H70KXT
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase haspin


(Homo sapiens (Human))
BDBM50603989
PNG
(CHEMBL5192443)
Show SMILES CC1(N)CCN(CC1)c1nn2c(cnc2s1)C1=CCCCC1 |t:19|
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n/an/a 45n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01995
BindingDB Entry DOI: 10.7270/Q2H70KXT
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase haspin


(Homo sapiens (Human))
BDBM50603986
PNG
(CHEMBL5187610)
Show SMILES COc1cccc(n1)-c1cnc2sc(nn12)N1CCC(C)(N)CC1
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n/an/a 78n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01995
BindingDB Entry DOI: 10.7270/Q2H70KXT
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase haspin


(Homo sapiens (Human))
BDBM50603988
PNG
(CHEMBL5170360)
Show SMILES CC1(N)CCN(CC1)c1nn2c(cnc2s1)C#CCO
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n/an/a 140n/an/an/an/an/an/a


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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01995
BindingDB Entry DOI: 10.7270/Q2H70KXT
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase haspin


(Homo sapiens (Human))
BDBM50603984
PNG
(CHEMBL5195201)
Show SMILES CC1(N)CCN(CC1)c1nn2c(cnc2s1)-c1cccc2cc[nH]c12
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01995
BindingDB Entry DOI: 10.7270/Q2H70KXT
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50273689
PNG
(CHEMBL4128999)
Show SMILES Cc1ccccc1CN1CCc2sccc2C1
Show InChI InChI=1S/C15H17NS/c1-12-4-2-3-5-13(12)10-16-8-6-15-14(11-16)7-9-17-15/h2-5,7,9H,6,8,10-11H2,1H3
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n/an/a 480n/an/an/an/an/an/a



University of Liverpool

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes assessed as (S)-mephenytoin 4'-hydroxylation after 4 to 40 mins in presence of NADPH by LCMS analysis


Bioorg Med Chem 26: 2996-3005 (2018)


Article DOI: 10.1016/j.bmc.2018.05.006
BindingDB Entry DOI: 10.7270/Q2K076SB
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase haspin


(Homo sapiens (Human))
BDBM50603985
PNG
(CHEMBL5207627)
Show SMILES COc1nc(F)ccc1-c1cnc2sc(nn12)N1CCC(C)(N)CC1
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n/an/a 690n/an/an/an/an/an/a


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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01995
BindingDB Entry DOI: 10.7270/Q2H70KXT
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50090677
PNG
(4-Amino-N-(2-phenyl-2H-pyrazol-3-yl)-benzenesulfon...)
Show SMILES Nc1ccc(cc1)S(=O)(=O)Nc1ccnn1-c1ccccc1
Show InChI InChI=1S/C15H14N4O2S/c16-12-6-8-14(9-7-12)22(20,21)18-15-10-11-17-19(15)13-4-2-1-3-5-13/h1-11,18H,16H2
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n/an/a 720n/an/an/an/an/an/a



University of Liverpool

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes assessed as tolbutamide methylhydroxylation after 4 to 40 mins in presence of NADPH by LCMS analysis


Bioorg Med Chem 26: 2996-3005 (2018)


Article DOI: 10.1016/j.bmc.2018.05.006
BindingDB Entry DOI: 10.7270/Q2K076SB
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase haspin


(Homo sapiens (Human))
BDBM50603979
PNG
(CHEMBL5204715)
Show SMILES COc1cccc(-c2cnc3sc(nn23)N2CCC(C)(N)CC2)c1F
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n/an/a 770n/an/an/an/an/an/a


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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01995
BindingDB Entry DOI: 10.7270/Q2H70KXT
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase haspin


(Homo sapiens (Human))
BDBM50603976
PNG
(CHEMBL5200247)
Show SMILES Cc1cc(F)ccc1-c1cnc2sc(nn12)N1CCC(C)(N)CC1
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n/an/a 1.28E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01995
BindingDB Entry DOI: 10.7270/Q2H70KXT
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase haspin


(Homo sapiens (Human))
BDBM50603983
PNG
(CHEMBL5181699)
Show SMILES CC1(N)CCN(CC1)c1nn2c(cnc2s1)-c1cccc2CCOc12
PDB
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n/an/a 1.33E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01995
BindingDB Entry DOI: 10.7270/Q2H70KXT
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase haspin


(Homo sapiens (Human))
BDBM50603977
PNG
(CHEMBL5189523)
Show SMILES COc1cc(F)ccc1-c1cnc2sc(nn12)N1CCC(C)(N)CC1
PDB
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n/an/a 1.74E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01995
BindingDB Entry DOI: 10.7270/Q2H70KXT
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50603977
PNG
(CHEMBL5189523)
Show SMILES COc1cc(F)ccc1-c1cnc2sc(nn12)N1CCC(C)(N)CC1
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n/an/a 2.40E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01995
BindingDB Entry DOI: 10.7270/Q2H70KXT
More data for this
Ligand-Target Pair
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