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Compile Data Set for Download or QSAR

Found 686 hits with Last Name = 'melancon' and Initial = 'bj'   
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
Histone deacetylase 6


(Homo sapiens (Human))
BDBM197336
PNG
(R-TSA)
Show SMILES C[C@H](\C=C\C(=O)NO)\C=C(/C)C(=O)c1ccc(cc1)N(C)C |r|
Show InChI InChI=1/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-12,22H,1-4H3,(H,18,20)/b10-5+,13-11+/t12-/s2
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UniChem
Article
PubMed
n/an/a 4.67n/an/an/an/an/an/a



Friedrich Miescher Institute for Biomedical Research



Assay Description
. Enzymatic characterization (Km determinations, Supplementary Fig. 3C) of zebrafish HDAC6 proteins (CD1-CD2; CD1H193A-CD2; CD1CD2H574A; CD1H193A- CD...


Nat Chem Biol 12: 748-54 (2016)


Article DOI: 10.1038/nchembio.2140
BindingDB Entry DOI: 10.7270/Q2V986V6
More data for this
Ligand-Target Pair
HDAC6 (CD1-CD2)


(Danio rerio (Zebrafish))
BDBM197336
PNG
(R-TSA)
Show SMILES C[C@H](\C=C\C(=O)NO)\C=C(/C)C(=O)c1ccc(cc1)N(C)C |r|
Show InChI InChI=1/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-12,22H,1-4H3,(H,18,20)/b10-5+,13-11+/t12-/s2
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UniChem
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n/an/a 5.45n/an/an/an/an/an/a



Friedrich Miescher Institute for Biomedical Research



Assay Description
. Enzymatic characterization (Km determinations, Supplementary Fig. 3C) of zebrafish HDAC6 proteins (CD1-CD2; CD1H193A-CD2; CD1CD2H574A; CD1H193A- CD...


Nat Chem Biol 12: 748-54 (2016)


Article DOI: 10.1038/nchembio.2140
BindingDB Entry DOI: 10.7270/Q2V986V6
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM197336
PNG
(R-TSA)
Show SMILES C[C@H](\C=C\C(=O)NO)\C=C(/C)C(=O)c1ccc(cc1)N(C)C |r|
Show InChI InChI=1/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-12,22H,1-4H3,(H,18,20)/b10-5+,13-11+/t12-/s2
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n/an/a 5.76n/an/an/an/an/an/a



Friedrich Miescher Institute for Biomedical Research



Assay Description
. Enzymatic characterization (Km determinations, Supplementary Fig. 3C) of zebrafish HDAC6 proteins (CD1-CD2; CD1H193A-CD2; CD1CD2H574A; CD1H193A- CD...


Nat Chem Biol 12: 748-54 (2016)


Article DOI: 10.1038/nchembio.2140
BindingDB Entry DOI: 10.7270/Q2V986V6
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50243109
PNG
(5-(2-m-tolylethynyl)pyrimidine | 5-(m-tolylethynyl...)
Show SMILES Cc1cccc(c1)C#Cc1cncnc1
Show InChI InChI=1S/C13H10N2/c1-11-3-2-4-12(7-11)5-6-13-8-14-10-15-9-13/h2-4,7-10H,1H3
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n/an/a 7.5n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Positive allosteric modulation activity at mGlu5 receptor


J Med Chem 55: 1445-64 (2012)


Article DOI: 10.1021/jm201139r
BindingDB Entry DOI: 10.7270/Q25D8SWH
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM197336
PNG
(R-TSA)
Show SMILES C[C@H](\C=C\C(=O)NO)\C=C(/C)C(=O)c1ccc(cc1)N(C)C |r|
Show InChI InChI=1/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-12,22H,1-4H3,(H,18,20)/b10-5+,13-11+/t12-/s2
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n/an/a 8.09n/an/an/an/an/an/a



Friedrich Miescher Institute for Biomedical Research



Assay Description
. Enzymatic characterization (Km determinations, Supplementary Fig. 3C) of zebrafish HDAC6 proteins (CD1-CD2; CD1H193A-CD2; CD1CD2H574A; CD1H193A- CD...


Nat Chem Biol 12: 748-54 (2016)


Article DOI: 10.1038/nchembio.2140
BindingDB Entry DOI: 10.7270/Q2V986V6
More data for this
Ligand-Target Pair
HDAC6 (CD1-CD2)


(Danio rerio (Zebrafish))
BDBM197337
PNG
(S-TSA)
Show SMILES C[C@@H](\C=C\C(=O)NO)\C=C(/C)C(=O)c1ccc(cc1)N(C)C |r|
Show InChI InChI=1/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-12,22H,1-4H3,(H,18,20)/b10-5+,13-11+/t12-/s2
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n/an/a 9.88n/an/an/an/an/an/a



Friedrich Miescher Institute for Biomedical Research



Assay Description
. Enzymatic characterization (Km determinations, Supplementary Fig. 3C) of zebrafish HDAC6 proteins (CD1-CD2; CD1H193A-CD2; CD1CD2H574A; CD1H193A- CD...


Nat Chem Biol 12: 748-54 (2016)


Article DOI: 10.1038/nchembio.2140
BindingDB Entry DOI: 10.7270/Q2V986V6
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM197337
PNG
(S-TSA)
Show SMILES C[C@@H](\C=C\C(=O)NO)\C=C(/C)C(=O)c1ccc(cc1)N(C)C |r|
Show InChI InChI=1/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-12,22H,1-4H3,(H,18,20)/b10-5+,13-11+/t12-/s2
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n/an/a 11.1n/an/an/an/an/an/a



Friedrich Miescher Institute for Biomedical Research



Assay Description
. Enzymatic characterization (Km determinations, Supplementary Fig. 3C) of zebrafish HDAC6 proteins (CD1-CD2; CD1H193A-CD2; CD1CD2H574A; CD1H193A- CD...


Nat Chem Biol 12: 748-54 (2016)


Article DOI: 10.1038/nchembio.2140
BindingDB Entry DOI: 10.7270/Q2V986V6
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM197336
PNG
(R-TSA)
Show SMILES C[C@H](\C=C\C(=O)NO)\C=C(/C)C(=O)c1ccc(cc1)N(C)C |r|
Show InChI InChI=1/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-12,22H,1-4H3,(H,18,20)/b10-5+,13-11+/t12-/s2
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n/an/a 17.8n/an/an/an/an/an/a



Friedrich Miescher Institute for Biomedical Research



Assay Description
. Enzymatic characterization (Km determinations, Supplementary Fig. 3C) of zebrafish HDAC6 proteins (CD1-CD2; CD1H193A-CD2; CD1CD2H574A; CD1H193A- CD...


Nat Chem Biol 12: 748-54 (2016)


Article DOI: 10.1038/nchembio.2140
BindingDB Entry DOI: 10.7270/Q2V986V6
More data for this
Ligand-Target Pair
Histone Deacetylase 10 (HDAC10)


(Homo sapiens (Human))
BDBM197336
PNG
(R-TSA)
Show SMILES C[C@H](\C=C\C(=O)NO)\C=C(/C)C(=O)c1ccc(cc1)N(C)C |r|
Show InChI InChI=1/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-12,22H,1-4H3,(H,18,20)/b10-5+,13-11+/t12-/s2
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n/an/a 29.2n/an/an/an/an/an/a



Friedrich Miescher Institute for Biomedical Research



Assay Description
. Enzymatic characterization (Km determinations, Supplementary Fig. 3C) of zebrafish HDAC6 proteins (CD1-CD2; CD1H193A-CD2; CD1CD2H574A; CD1H193A- CD...


Nat Chem Biol 12: 748-54 (2016)


Article DOI: 10.1038/nchembio.2140
BindingDB Entry DOI: 10.7270/Q2V986V6
More data for this
Ligand-Target Pair
Proteinase-activated receptor 4 (PAR4)


(Homo sapiens (Human))
BDBM50024253
PNG
(CHEMBL3334887)
Show SMILES CCOC(=O)c1ccc(cc1)-c1cn(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C24H21NO2/c1-2-27-24(26)20-14-12-19(13-15-20)22-17-25(16-18-8-4-3-5-9-18)23-11-7-6-10-21(22)23/h3-15,17H,2,16H2,1H3
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n/an/a 66n/an/an/an/an/an/a



Northwest Agriculture& Forestry University

Curated by ChEMBL


Assay Description
Antagonist activity at PAR4 in PAR-4-AP-stimulated human platelets compound pretreated for 5 mins by fluorescent PAC1 integrin alpha2bb3 activation a...


Bioorg Med Chem Lett 24: 4708-13 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.021
BindingDB Entry DOI: 10.7270/Q29P336C
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50387763
PNG
(CHEMBL2057775)
Show SMILES Cc1cc(ccn1)N1CCN(CC1)C(=O)C1CN(C1)S(=O)(=O)c1cccc2cnccc12
Show InChI InChI=1S/C23H25N5O3S/c1-17-13-20(5-8-25-17)26-9-11-27(12-10-26)23(29)19-15-28(16-19)32(30,31)22-4-2-3-18-14-24-7-6-21(18)22/h2-8,13-14,19H,9-12,15-16H2,1H3
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n/an/a 107n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fl...


Bioorg Med Chem Lett 22: 5035-40 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.018
BindingDB Entry DOI: 10.7270/Q2KW5H39
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50387763
PNG
(CHEMBL2057775)
Show SMILES Cc1cc(ccn1)N1CCN(CC1)C(=O)C1CN(C1)S(=O)(=O)c1cccc2cnccc12
Show InChI InChI=1S/C23H25N5O3S/c1-17-13-20(5-8-25-17)26-9-11-27(12-10-26)23(29)19-15-28(16-19)32(30,31)22-4-2-3-18-14-24-7-6-21(18)22/h2-8,13-14,19H,9-12,15-16H2,1H3
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n/an/a 110n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fl...


Bioorg Med Chem Lett 22: 5035-40 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.018
BindingDB Entry DOI: 10.7270/Q2KW5H39
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50387762
PNG
(CHEMBL2057513)
Show SMILES O=C(C1CN(C1)S(=O)(=O)c1cccc2cnccc12)N1CCN(CC1)c1ccncc1
Show InChI InChI=1S/C22H23N5O3S/c28-22(26-12-10-25(11-13-26)19-4-7-23-8-5-19)18-15-27(16-18)31(29,30)21-3-1-2-17-14-24-9-6-20(17)21/h1-9,14,18H,10-13,15-16H2
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n/an/a 110n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fl...


Bioorg Med Chem Lett 22: 5035-40 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.018
BindingDB Entry DOI: 10.7270/Q2KW5H39
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50387762
PNG
(CHEMBL2057513)
Show SMILES O=C(C1CN(C1)S(=O)(=O)c1cccc2cnccc12)N1CCN(CC1)c1ccncc1
Show InChI InChI=1S/C22H23N5O3S/c28-22(26-12-10-25(11-13-26)19-4-7-23-8-5-19)18-15-27(16-18)31(29,30)21-3-1-2-17-14-24-9-6-20(17)21/h1-9,14,18H,10-13,15-16H2
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n/an/a 115n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fl...


Bioorg Med Chem Lett 22: 5035-40 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.018
BindingDB Entry DOI: 10.7270/Q2KW5H39
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50387764
PNG
(CHEMBL2057512)
Show SMILES O=C(C1CN(C1)S(=O)(=O)c1ccc2OCCc2c1)N1CCN(CC1)c1ccncc1
Show InChI InChI=1S/C21H24N4O4S/c26-21(24-10-8-23(9-11-24)18-3-6-22-7-4-18)17-14-25(15-17)30(27,28)19-1-2-20-16(13-19)5-12-29-20/h1-4,6-7,13,17H,5,8-12,14-15H2
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n/an/a 126n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fl...


Bioorg Med Chem Lett 22: 5035-40 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.018
BindingDB Entry DOI: 10.7270/Q2KW5H39
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50387764
PNG
(CHEMBL2057512)
Show SMILES O=C(C1CN(C1)S(=O)(=O)c1ccc2OCCc2c1)N1CCN(CC1)c1ccncc1
Show InChI InChI=1S/C21H24N4O4S/c26-21(24-10-8-23(9-11-24)18-3-6-22-7-4-18)17-14-25(15-17)30(27,28)19-1-2-20-16(13-19)5-12-29-20/h1-4,6-7,13,17H,5,8-12,14-15H2
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n/an/a 130n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fl...


Bioorg Med Chem Lett 22: 5035-40 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.018
BindingDB Entry DOI: 10.7270/Q2KW5H39
More data for this
Ligand-Target Pair
Proteinase-activated receptor 4 (PAR4)


(Homo sapiens (Human))
BDBM50024254
PNG
(CHEMBL125021)
Show SMILES CCOC(=O)c1ccc(cc1)-c1nn(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C23H20N2O2/c1-2-27-23(26)19-14-12-18(13-15-19)22-20-10-6-7-11-21(20)25(24-22)16-17-8-4-3-5-9-17/h3-15H,2,16H2,1H3
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n/an/a 130n/an/an/an/an/an/a



Northwest Agriculture& Forestry University

Curated by ChEMBL


Assay Description
Antagonist activity at PAR4 in PAR-4-AP-stimulated human platelets compound pretreated for 5 mins by fluorescent PAC1 integrin alpha2bb3 activation a...


Bioorg Med Chem Lett 24: 4708-13 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.021
BindingDB Entry DOI: 10.7270/Q29P336C
More data for this
Ligand-Target Pair
Proteinase-activated receptor 4 (PAR4)


(Homo sapiens (Human))
BDBM50024252
PNG
(CHEMBL1609104)
Show SMILES Cn1c(CO)c(-c2ccccc2)c2cc(ccc12)[N+]([O-])=O
Show InChI InChI=1S/C16H14N2O3/c1-17-14-8-7-12(18(20)21)9-13(14)16(15(17)10-19)11-5-3-2-4-6-11/h2-9,19H,10H2,1H3
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n/an/a 140n/an/an/an/an/an/a



Northwest Agriculture& Forestry University

Curated by ChEMBL


Assay Description
Antagonist activity at PAR4 in PAR-4-AP-stimulated human platelets compound pretreated for 5 mins by fluorescent PAC1 integrin alpha2bb3 activation a...


Bioorg Med Chem Lett 24: 4708-13 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.021
BindingDB Entry DOI: 10.7270/Q29P336C
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50207516
PNG
(CHEMBL3942511)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)S(F)(F)(F)(F)F)c(N)c2c1C
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n/an/a 150n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [125I]-RTI-55 from recombinant human DAT expressed in CHO-S cells


Bioorg Med Chem Lett 27: 171-175 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.086
BindingDB Entry DOI: 10.7270/Q2WM1GC0
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50207463
PNG
(CHEMBL3963788)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)S(=O)(=O)C(F)F)c(N)c2c1C
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n/an/a 175n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [125I]-RTI-55 from recombinant human DAT expressed in CHO-S cells


Bioorg Med Chem Lett 27: 171-175 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.086
BindingDB Entry DOI: 10.7270/Q2WM1GC0
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50387765
PNG
(CHEMBL2057772)
Show SMILES Clc1cc(ccn1)N1CCN(CC1)C(=O)C1CN(C1)S(=O)(=O)c1cccc2cnccc12
Show InChI InChI=1S/C22H22ClN5O3S/c23-21-12-18(4-7-25-21)26-8-10-27(11-9-26)22(29)17-14-28(15-17)32(30,31)20-3-1-2-16-13-24-6-5-19(16)20/h1-7,12-13,17H,8-11,14-15H2
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Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fl...


Bioorg Med Chem Lett 22: 5035-40 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.018
BindingDB Entry DOI: 10.7270/Q2KW5H39
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(RAT)
BDBM50362394
PNG
(CHEMBL1940125)
Show SMILES O=C(CCNS(=O)(=O)c1cccc2ncccc12)N1CCN(CC1)c1ccncc1
Show InChI InChI=1S/C21H23N5O3S/c27-21(26-15-13-25(14-16-26)17-6-10-22-11-7-17)8-12-24-30(28,29)20-5-1-4-19-18(20)3-2-9-23-19/h1-7,9-11,24H,8,12-16H2
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Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Antagonist activity at rat muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluo...


Bioorg Med Chem Lett 22: 1044-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.110
BindingDB Entry DOI: 10.7270/Q2XS5VVC
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50387765
PNG
(CHEMBL2057772)
Show SMILES Clc1cc(ccn1)N1CCN(CC1)C(=O)C1CN(C1)S(=O)(=O)c1cccc2cnccc12
Show InChI InChI=1S/C22H22ClN5O3S/c23-21-12-18(4-7-25-21)26-8-10-27(11-9-26)22(29)17-14-28(15-17)32(30,31)20-3-1-2-16-13-24-6-5-19(16)20/h1-7,12-13,17H,8-11,14-15H2
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Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fl...


Bioorg Med Chem Lett 22: 5035-40 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.018
BindingDB Entry DOI: 10.7270/Q2KW5H39
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM197337
PNG
(S-TSA)
Show SMILES C[C@@H](\C=C\C(=O)NO)\C=C(/C)C(=O)c1ccc(cc1)N(C)C |r|
Show InChI InChI=1/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-12,22H,1-4H3,(H,18,20)/b10-5+,13-11+/t12-/s2
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Friedrich Miescher Institute for Biomedical Research



Assay Description
. Enzymatic characterization (Km determinations, Supplementary Fig. 3C) of zebrafish HDAC6 proteins (CD1-CD2; CD1H193A-CD2; CD1CD2H574A; CD1H193A- CD...


Nat Chem Biol 12: 748-54 (2016)


Article DOI: 10.1038/nchembio.2140
BindingDB Entry DOI: 10.7270/Q2V986V6
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50387760
PNG
(CHEMBL2057776)
Show SMILES O=C(C1CN(C1)S(=O)(=O)c1cccc2cnccc12)N1CC2CN(CC2C1)c1ccncc1
Show InChI InChI=1S/C24H25N5O3S/c30-24(28-13-18-11-27(12-19(18)14-28)21-4-7-25-8-5-21)20-15-29(16-20)33(31,32)23-3-1-2-17-10-26-9-6-22(17)23/h1-10,18-20H,11-16H2
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Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fl...


Bioorg Med Chem Lett 22: 5035-40 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.018
BindingDB Entry DOI: 10.7270/Q2KW5H39
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50387760
PNG
(CHEMBL2057776)
Show SMILES O=C(C1CN(C1)S(=O)(=O)c1cccc2cnccc12)N1CC2CN(CC2C1)c1ccncc1
Show InChI InChI=1S/C24H25N5O3S/c30-24(28-13-18-11-27(12-19(18)14-28)21-4-7-25-8-5-21)20-15-29(16-20)33(31,32)23-3-1-2-17-10-26-9-6-22(17)23/h1-10,18-20H,11-16H2
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Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fl...


Bioorg Med Chem Lett 22: 5035-40 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.018
BindingDB Entry DOI: 10.7270/Q2KW5H39
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(RAT)
BDBM50362367
PNG
(CHEMBL1628667)
Show SMILES O=C(CCNS(=O)(=O)c1cccc2nsnc12)N1CCN(CC1)c1ccncc1
Show InChI InChI=1S/C18H20N6O3S2/c25-17(24-12-10-23(11-13-24)14-4-7-19-8-5-14)6-9-20-29(26,27)16-3-1-2-15-18(16)22-28-21-15/h1-5,7-8,20H,6,9-13H2
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Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Antagonist activity at rat muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluo...


Bioorg Med Chem Lett 22: 1044-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.110
BindingDB Entry DOI: 10.7270/Q2XS5VVC
More data for this
Ligand-Target Pair
Proteinase-activated receptor 4 (PAR4)


(Homo sapiens (Human))
BDBM50024255
PNG
(CHEMBL3334944)
Show SMILES CCCNCc1c(-c2ccccc2)c2cc(ccc2n1C)[N+]([O-])=O
Show InChI InChI=1S/C19H21N3O2/c1-3-11-20-13-18-19(14-7-5-4-6-8-14)16-12-15(22(23)24)9-10-17(16)21(18)2/h4-10,12,20H,3,11,13H2,1-2H3
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Northwest Agriculture& Forestry University

Curated by ChEMBL


Assay Description
Antagonist activity at PAR4 in PAR-4-AP-stimulated human platelets compound pretreated for 5 mins by fluorescent PAC1 integrin alpha2bb3 activation a...


Bioorg Med Chem Lett 24: 4708-13 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.021
BindingDB Entry DOI: 10.7270/Q29P336C
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50387766
PNG
(CHEMBL2057508)
Show SMILES Cc1cc(cnc1Cl)S(=O)(=O)N1CC(C1)C(=O)N1CCN(CC1)c1ccncc1
Show InChI InChI=1S/C19H22ClN5O3S/c1-14-10-17(11-22-18(14)20)29(27,28)25-12-15(13-25)19(26)24-8-6-23(7-9-24)16-2-4-21-5-3-16/h2-5,10-11,15H,6-9,12-13H2,1H3
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Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fl...


Bioorg Med Chem Lett 22: 5035-40 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.018
BindingDB Entry DOI: 10.7270/Q2KW5H39
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50387766
PNG
(CHEMBL2057508)
Show SMILES Cc1cc(cnc1Cl)S(=O)(=O)N1CC(C1)C(=O)N1CCN(CC1)c1ccncc1
Show InChI InChI=1S/C19H22ClN5O3S/c1-14-10-17(11-22-18(14)20)29(27,28)25-12-15(13-25)19(26)24-8-6-23(7-9-24)16-2-4-21-5-3-16/h2-5,10-11,15H,6-9,12-13H2,1H3
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Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fl...


Bioorg Med Chem Lett 22: 5035-40 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.018
BindingDB Entry DOI: 10.7270/Q2KW5H39
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM197337
PNG
(S-TSA)
Show SMILES C[C@@H](\C=C\C(=O)NO)\C=C(/C)C(=O)c1ccc(cc1)N(C)C |r|
Show InChI InChI=1/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-12,22H,1-4H3,(H,18,20)/b10-5+,13-11+/t12-/s2
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Friedrich Miescher Institute for Biomedical Research



Assay Description
. Enzymatic characterization (Km determinations, Supplementary Fig. 3C) of zebrafish HDAC6 proteins (CD1-CD2; CD1H193A-CD2; CD1CD2H574A; CD1H193A- CD...


Nat Chem Biol 12: 748-54 (2016)


Article DOI: 10.1038/nchembio.2140
BindingDB Entry DOI: 10.7270/Q2V986V6
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50362377
PNG
(CHEMBL1939962)
Show SMILES Brc1ccc(nc1)N1CCN(CC1)C(=O)CCNS(=O)(=O)c1cccc2nsnc12
Show InChI InChI=1S/C18H19BrN6O3S2/c19-13-4-5-16(20-12-13)24-8-10-25(11-9-24)17(26)6-7-21-30(27,28)15-3-1-2-14-18(15)23-29-22-14/h1-5,12,21H,6-11H2
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Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fl...


Bioorg Med Chem Lett 22: 1044-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.110
BindingDB Entry DOI: 10.7270/Q2XS5VVC
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM197337
PNG
(S-TSA)
Show SMILES C[C@@H](\C=C\C(=O)NO)\C=C(/C)C(=O)c1ccc(cc1)N(C)C |r|
Show InChI InChI=1/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-12,22H,1-4H3,(H,18,20)/b10-5+,13-11+/t12-/s2
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Friedrich Miescher Institute for Biomedical Research



Assay Description
. Enzymatic characterization (Km determinations, Supplementary Fig. 3C) of zebrafish HDAC6 proteins (CD1-CD2; CD1H193A-CD2; CD1CD2H574A; CD1H193A- CD...


Nat Chem Biol 12: 748-54 (2016)


Article DOI: 10.1038/nchembio.2140
BindingDB Entry DOI: 10.7270/Q2V986V6
More data for this
Ligand-Target Pair
Proteinase-activated receptor 4 (PAR4)


(Homo sapiens (Human))
BDBM50024258
PNG
(CHEMBL3334941)
Show SMILES Cn1c(COCc2ccccc2)c(-c2ccccc2)c2cc(ccc12)[N+]([O-])=O
Show InChI InChI=1S/C23H20N2O3/c1-24-21-13-12-19(25(26)27)14-20(21)23(18-10-6-3-7-11-18)22(24)16-28-15-17-8-4-2-5-9-17/h2-14H,15-16H2,1H3
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Northwest Agriculture& Forestry University

Curated by ChEMBL


Assay Description
Antagonist activity at PAR4 in PAR-4-AP-stimulated human platelets compound pretreated for 5 mins by fluorescent PAC1 integrin alpha2bb3 activation a...


Bioorg Med Chem Lett 24: 4708-13 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.021
BindingDB Entry DOI: 10.7270/Q29P336C
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50249435
PNG
(CHEMBL4070692)
PDB
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Vanderbilt University Medical Center

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2296-2301 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.043
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50387767
PNG
(CHEMBL2057506)
Show SMILES O=C(C1CN(C1)S(=O)(=O)c1cccnc1)N1CCN(CC1)c1ccncc1
Show InChI InChI=1S/C18H21N5O3S/c24-18(22-10-8-21(9-11-22)16-3-6-19-7-4-16)15-13-23(14-15)27(25,26)17-2-1-5-20-12-17/h1-7,12,15H,8-11,13-14H2
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Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fl...


Bioorg Med Chem Lett 22: 5035-40 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.018
BindingDB Entry DOI: 10.7270/Q2KW5H39
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50387767
PNG
(CHEMBL2057506)
Show SMILES O=C(C1CN(C1)S(=O)(=O)c1cccnc1)N1CCN(CC1)c1ccncc1
Show InChI InChI=1S/C18H21N5O3S/c24-18(22-10-8-21(9-11-22)16-3-6-19-7-4-16)15-13-23(14-15)27(25,26)17-2-1-5-20-12-17/h1-7,12,15H,8-11,13-14H2
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Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fl...


Bioorg Med Chem Lett 22: 5035-40 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.018
BindingDB Entry DOI: 10.7270/Q2KW5H39
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50362394
PNG
(CHEMBL1940125)
Show SMILES O=C(CCNS(=O)(=O)c1cccc2ncccc12)N1CCN(CC1)c1ccncc1
Show InChI InChI=1S/C21H23N5O3S/c27-21(26-15-13-25(14-16-26)17-6-10-22-11-7-17)8-12-24-30(28,29)20-5-1-4-19-18(20)3-2-9-23-19/h1-7,9-11,24H,8,12-16H2
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Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fl...


Bioorg Med Chem Lett 22: 5035-40 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.018
BindingDB Entry DOI: 10.7270/Q2KW5H39
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50362394
PNG
(CHEMBL1940125)
Show SMILES O=C(CCNS(=O)(=O)c1cccc2ncccc12)N1CCN(CC1)c1ccncc1
Show InChI InChI=1S/C21H23N5O3S/c27-21(26-15-13-25(14-16-26)17-6-10-22-11-7-17)8-12-24-30(28,29)20-5-1-4-19-18(20)3-2-9-23-19/h1-7,9-11,24H,8,12-16H2
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Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fl...


Bioorg Med Chem Lett 22: 1044-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.110
BindingDB Entry DOI: 10.7270/Q2XS5VVC
More data for this
Ligand-Target Pair
Histone Deacetylase 10 (HDAC10)


(Homo sapiens (Human))
BDBM197337
PNG
(S-TSA)
Show SMILES C[C@@H](\C=C\C(=O)NO)\C=C(/C)C(=O)c1ccc(cc1)N(C)C |r|
Show InChI InChI=1/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-12,22H,1-4H3,(H,18,20)/b10-5+,13-11+/t12-/s2
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Friedrich Miescher Institute for Biomedical Research



Assay Description
. Enzymatic characterization (Km determinations, Supplementary Fig. 3C) of zebrafish HDAC6 proteins (CD1-CD2; CD1H193A-CD2; CD1CD2H574A; CD1H193A- CD...


Nat Chem Biol 12: 748-54 (2016)


Article DOI: 10.1038/nchembio.2140
BindingDB Entry DOI: 10.7270/Q2V986V6
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM197336
PNG
(R-TSA)
Show SMILES C[C@H](\C=C\C(=O)NO)\C=C(/C)C(=O)c1ccc(cc1)N(C)C |r|
Show InChI InChI=1/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-12,22H,1-4H3,(H,18,20)/b10-5+,13-11+/t12-/s2
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Friedrich Miescher Institute for Biomedical Research



Assay Description
. Enzymatic characterization (Km determinations, Supplementary Fig. 3C) of zebrafish HDAC6 proteins (CD1-CD2; CD1H193A-CD2; CD1CD2H574A; CD1H193A- CD...


Nat Chem Biol 12: 748-54 (2016)


Article DOI: 10.1038/nchembio.2140
BindingDB Entry DOI: 10.7270/Q2V986V6
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50387803
PNG
(CHEMBL2058898)
Show SMILES O=C(C1CN(C1)S(=O)(=O)c1cccc2nonc12)N1CCN(CC1)c1ccncc1
Show InChI InChI=1S/C19H20N6O4S/c26-19(24-10-8-23(9-11-24)15-4-6-20-7-5-15)14-12-25(13-14)30(27,28)17-3-1-2-16-18(17)22-29-21-16/h1-7,14H,8-13H2
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Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fl...


Bioorg Med Chem Lett 22: 5035-40 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.018
BindingDB Entry DOI: 10.7270/Q2KW5H39
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50243108
PNG
(5-(phenylethynyl)pyrimidine | CHEMBL486244)
Show SMILES c1ccc(cc1)C#Cc1cncnc1
Show InChI InChI=1S/C12H8N2/c1-2-4-11(5-3-1)6-7-12-8-13-10-14-9-12/h1-5,8-10H
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Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Positive allosteric modulation activity at mGlu5 receptor


J Med Chem 55: 1445-64 (2012)


Article DOI: 10.1021/jm201139r
BindingDB Entry DOI: 10.7270/Q25D8SWH
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50387768
PNG
(CHEMBL2057507)
Show SMILES Clc1ccc(cn1)S(=O)(=O)N1CC(C1)C(=O)N1CCN(CC1)c1ccncc1
Show InChI InChI=1S/C18H20ClN5O3S/c19-17-2-1-16(11-21-17)28(26,27)24-12-14(13-24)18(25)23-9-7-22(8-10-23)15-3-5-20-6-4-15/h1-6,11,14H,7-10,12-13H2
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Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fl...


Bioorg Med Chem Lett 22: 5035-40 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.018
BindingDB Entry DOI: 10.7270/Q2KW5H39
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50387768
PNG
(CHEMBL2057507)
Show SMILES Clc1ccc(cn1)S(=O)(=O)N1CC(C1)C(=O)N1CCN(CC1)c1ccncc1
Show InChI InChI=1S/C18H20ClN5O3S/c19-17-2-1-16(11-21-17)28(26,27)24-12-14(13-24)18(25)23-9-7-22(8-10-23)15-3-5-20-6-4-15/h1-6,11,14H,7-10,12-13H2
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Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fl...


Bioorg Med Chem Lett 22: 5035-40 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.018
BindingDB Entry DOI: 10.7270/Q2KW5H39
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50387769
PNG
(CHEMBL2057774)
Show SMILES Cc1cnccc1N1CCN(CC1)C(=O)C1CN(C1)S(=O)(=O)c1cccc2cnccc12
Show InChI InChI=1S/C23H25N5O3S/c1-17-13-24-8-6-21(17)26-9-11-27(12-10-26)23(29)19-15-28(16-19)32(30,31)22-4-2-3-18-14-25-7-5-20(18)22/h2-8,13-14,19H,9-12,15-16H2,1H3
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Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fl...


Bioorg Med Chem Lett 22: 5035-40 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.018
BindingDB Entry DOI: 10.7270/Q2KW5H39
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50387769
PNG
(CHEMBL2057774)
Show SMILES Cc1cnccc1N1CCN(CC1)C(=O)C1CN(C1)S(=O)(=O)c1cccc2cnccc12
Show InChI InChI=1S/C23H25N5O3S/c1-17-13-24-8-6-21(17)26-9-11-27(12-10-26)23(29)19-15-28(16-19)32(30,31)22-4-2-3-18-14-25-7-5-20(18)22/h2-8,13-14,19H,9-12,15-16H2,1H3
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Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fl...


Bioorg Med Chem Lett 22: 5035-40 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.018
BindingDB Entry DOI: 10.7270/Q2KW5H39
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50207516
PNG
(CHEMBL3942511)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)S(F)(F)(F)(F)F)c(N)c2c1C
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Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]-Paroxetine from recombinant human SERT expressed in HEK293 cells


Bioorg Med Chem Lett 27: 171-175 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.086
BindingDB Entry DOI: 10.7270/Q2WM1GC0
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50207463
PNG
(CHEMBL3963788)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)S(=O)(=O)C(F)F)c(N)c2c1C
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Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]-Paroxetine from recombinant human SERT expressed in HEK293 cells


Bioorg Med Chem Lett 27: 171-175 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.086
BindingDB Entry DOI: 10.7270/Q2WM1GC0
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM197337
PNG
(S-TSA)
Show SMILES C[C@@H](\C=C\C(=O)NO)\C=C(/C)C(=O)c1ccc(cc1)N(C)C |r|
Show InChI InChI=1/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-12,22H,1-4H3,(H,18,20)/b10-5+,13-11+/t12-/s2
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Friedrich Miescher Institute for Biomedical Research



Assay Description
. Enzymatic characterization (Km determinations, Supplementary Fig. 3C) of zebrafish HDAC6 proteins (CD1-CD2; CD1H193A-CD2; CD1CD2H574A; CD1H193A- CD...


Nat Chem Biol 12: 748-54 (2016)


Article DOI: 10.1038/nchembio.2140
BindingDB Entry DOI: 10.7270/Q2V986V6
More data for this
Ligand-Target Pair
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