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Compile Data Set for Download or QSAR

Found 148 hits with Last Name = 'narayanan' and Initial = 'a'   
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
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50103072
PNG
(1-Benzyl-2-piperazin-1-yl-1H-benzoimidazole | CHEM...)
Show SMILES C(c1ccccc1)n1c(nc2ccccc12)N1CCNCC1
Show InChI InChI=1S/C18H20N4/c1-2-6-15(7-3-1)14-22-17-9-5-4-8-16(17)20-18(22)21-12-10-19-11-13-21/h1-9,19H,10-14H2
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0.360n/an/an/an/an/an/an/an/a



The University of Louisiana at Monroe

Curated by ChEMBL


Assay Description
Binding affinity of the compound against human 5-hydroxytryptamine 3A receptor


Bioorg Med Chem Lett 11: 2133-6 (2001)


BindingDB Entry DOI: 10.7270/Q20G3JGG
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50103070
PNG
(1-(4-Methoxy-benzyl)-2-piperazin-1-yl-1H-benzoimid...)
Show SMILES COc1ccc(Cn2c(nc3ccccc23)N2CCNCC2)cc1
Show InChI InChI=1S/C19H22N4O/c1-24-16-8-6-15(7-9-16)14-23-18-5-3-2-4-17(18)21-19(23)22-12-10-20-11-13-22/h2-9,20H,10-14H2,1H3
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0.420n/an/an/an/an/an/an/an/a



The University of Louisiana at Monroe

Curated by ChEMBL


Assay Description
Binding affinity of the compound against human 5-hydroxytryptamine 3A receptor


Bioorg Med Chem Lett 11: 2133-6 (2001)


BindingDB Entry DOI: 10.7270/Q20G3JGG
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50103076
PNG
(1-Naphthalen-2-ylmethyl-2-piperazin-1-yl-1H-benzoi...)
Show SMILES C(c1ccc2ccccc2c1)n1c(nc2ccccc12)N1CCNCC1
Show InChI InChI=1S/C22H22N4/c1-2-6-19-15-17(9-10-18(19)5-1)16-26-21-8-4-3-7-20(21)24-22(26)25-13-11-23-12-14-25/h1-10,15,23H,11-14,16H2
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1.40n/an/an/an/an/an/an/an/a



The University of Louisiana at Monroe

Curated by ChEMBL


Assay Description
Binding affinity of the compound against human 5-hydroxytryptamine 3A receptor


Bioorg Med Chem Lett 11: 2133-6 (2001)


BindingDB Entry DOI: 10.7270/Q20G3JGG
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50103075
PNG
(1-(4-Methyl-benzyl)-2-piperazin-1-yl-1H-benzoimida...)
Show SMILES Cc1ccc(Cn2c(nc3ccccc23)N2CCNCC2)cc1
Show InChI InChI=1S/C19H22N4/c1-15-6-8-16(9-7-15)14-23-18-5-3-2-4-17(18)21-19(23)22-12-10-20-11-13-22/h2-9,20H,10-14H2,1H3
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1.70n/an/an/an/an/an/an/an/a



The University of Louisiana at Monroe

Curated by ChEMBL


Assay Description
Binding affinity of the compound against human 5-hydroxytryptamine 3A receptor


Bioorg Med Chem Lett 11: 2133-6 (2001)


BindingDB Entry DOI: 10.7270/Q20G3JGG
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50103069
PNG
(1-(4-Fluoro-benzyl)-2-piperazin-1-yl-1H-benzoimida...)
Show SMILES Fc1ccc(Cn2c(nc3ccccc23)N2CCNCC2)cc1
Show InChI InChI=1S/C18H19FN4/c19-15-7-5-14(6-8-15)13-23-17-4-2-1-3-16(17)21-18(23)22-11-9-20-10-12-22/h1-8,20H,9-13H2
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5.20n/an/an/an/an/an/an/an/a



The University of Louisiana at Monroe

Curated by ChEMBL


Assay Description
Binding affinity of the compound against human 5-hydroxytryptamine 3A receptor


Bioorg Med Chem Lett 11: 2133-6 (2001)


BindingDB Entry DOI: 10.7270/Q20G3JGG
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50103073
PNG
(1-Phenethyl-2-piperazin-1-yl-1H-benzoimidazole | C...)
Show SMILES C(Cn1c(nc2ccccc12)N1CCNCC1)c1ccccc1
Show InChI InChI=1S/C19H22N4/c1-2-6-16(7-3-1)10-13-23-18-9-5-4-8-17(18)21-19(23)22-14-11-20-12-15-22/h1-9,20H,10-15H2
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7.40n/an/an/an/an/an/an/an/a



The University of Louisiana at Monroe

Curated by ChEMBL


Assay Description
Binding affinity of the compound against human 5-hydroxytryptamine 3A receptor


Bioorg Med Chem Lett 11: 2133-6 (2001)


BindingDB Entry DOI: 10.7270/Q20G3JGG
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50103071
PNG
(1-(3-Phenyl-propyl)-2-piperazin-1-yl-1H-benzoimida...)
Show SMILES C(Cc1ccccc1)Cn1c(nc2ccccc12)N1CCNCC1
Show InChI InChI=1S/C20H24N4/c1-2-7-17(8-3-1)9-6-14-24-19-11-5-4-10-18(19)22-20(24)23-15-12-21-13-16-23/h1-5,7-8,10-11,21H,6,9,12-16H2
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8n/an/an/an/an/an/an/an/a



The University of Louisiana at Monroe

Curated by ChEMBL


Assay Description
Binding affinity of the compound against human 5-hydroxytryptamine 3A receptor


Bioorg Med Chem Lett 11: 2133-6 (2001)


BindingDB Entry DOI: 10.7270/Q20G3JGG
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50103077
PNG
(2-Piperazin-1-yl-1H-benzoimidazole | CHEMBL292066)
Show SMILES C1CN(CCN1)c1nc2ccccc2[nH]1
Show InChI InChI=1S/C11H14N4/c1-2-4-10-9(3-1)13-11(14-10)15-7-5-12-6-8-15/h1-4,12H,5-8H2,(H,13,14)
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19n/an/an/an/an/an/an/an/a



The University of Louisiana at Monroe

Curated by ChEMBL


Assay Description
Binding affinity of the compound against human 5-hydroxytryptamine 3A receptor


Bioorg Med Chem Lett 11: 2133-6 (2001)


BindingDB Entry DOI: 10.7270/Q20G3JGG
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50565931
PNG
(CHEMBL4787096)
Show SMILES C[C@H](Oc1cc(cnc1N)-c1c[nH]nc1C)c1cc(F)ccc1-n1cccn1 |r|
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3.80E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to human ERG by dofetilide fluorescence polarization binding assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01518
BindingDB Entry DOI: 10.7270/Q2QC079V
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50565919
PNG
(CHEMBL4794362)
Show SMILES C[C@H](Oc1cc2cc(ccc2nc1N)C(N)=O)c1cc(F)c(F)cc1-n1cccn1 |r|
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4.10E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to human ERG by dofetilide fluorescence polarization binding assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01518
BindingDB Entry DOI: 10.7270/Q2QC079V
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50565920
PNG
(CHEMBL4784517)
Show SMILES C[C@H](Oc1cc2cc(F)ccc2nc1N)c1cc(F)c(F)cc1-n1cccn1 |r|
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4.40E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to human ERG by dofetilide fluorescence polarization binding assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01518
BindingDB Entry DOI: 10.7270/Q2QC079V
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50565925
PNG
(CHEMBL4778780)
Show SMILES C[C@H](Oc1cc2cc(F)ccc2nc1N)c1cc2n(CCO)ncc2cc1-n1cccn1 |r|
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8.30E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to human ERG by dofetilide fluorescence polarization binding assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01518
BindingDB Entry DOI: 10.7270/Q2QC079V
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50565921
PNG
(CHEMBL4781765)
Show SMILES C[C@H](Oc1cc2cc(ccc2nc1N)C(N)=O)c1cc2[nH]ncc2cc1-n1cccn1 |r|
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1.30E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to human ERG by dofetilide fluorescence polarization binding assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01518
BindingDB Entry DOI: 10.7270/Q2QC079V
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50565918
PNG
(CHEMBL4778108)
Show SMILES C[C@H](Oc1cc2cc(ccc2nc1N)C#N)c1cc(F)c(F)cc1-n1cccn1 |r|
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1.90E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to human ERG by dofetilide fluorescence polarization binding assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01518
BindingDB Entry DOI: 10.7270/Q2QC079V
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50565917
PNG
(CHEMBL4783261)
Show SMILES C[C@H](Oc1cc2cc(ccc2nc1N)C(N)=O)c1cc(F)ccc1-n1cccn1 |r|
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2.40E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to human ERG by dofetilide fluorescence polarization binding assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01518
BindingDB Entry DOI: 10.7270/Q2QC079V
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50565922
PNG
(CHEMBL4797664)
Show SMILES C[C@H](Oc1cc2cc(ccc2nc1N)C(N)=O)c1ncc(F)cc1-n1cccn1 |r|
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3.40E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to human ERG by dofetilide fluorescence polarization binding assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01518
BindingDB Entry DOI: 10.7270/Q2QC079V
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50565929
PNG
(Pf-07059013)
Show SMILES C[C@H](Oc1cc2cc(F)ccc2nc1N)c1[nH]c(=O)ccc1-n1cccn1
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>3.60E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to human ERG by dofetilide fluorescence polarization binding assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01518
BindingDB Entry DOI: 10.7270/Q2QC079V
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50565928
PNG
(CHEMBL4785484)
Show SMILES C[C@H](Oc1cc2cc(F)cc(F)c2nc1N)c1cc(ccc1-n1cccn1)C(O)=O |r|
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4.00E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to human ERG by dofetilide fluorescence polarization binding assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01518
BindingDB Entry DOI: 10.7270/Q2QC079V
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50565927
PNG
(CHEMBL4779453)
Show SMILES C[C@H](Oc1cc2cc(F)ccc2nc1N)c1cc(ccc1-n1cccn1)C(O)=O |r|
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>4.00E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to human ERG by dofetilide fluorescence polarization binding assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01518
BindingDB Entry DOI: 10.7270/Q2QC079V
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50565926
PNG
(CHEMBL4778770)
Show SMILES C[C@H](Oc1cc2cc(F)ccc2nc1N)c1cc2n(CC(O)=O)ncc2cc1-n1cccn1 |r|
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>4.00E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to human ERG by dofetilide fluorescence polarization binding assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01518
BindingDB Entry DOI: 10.7270/Q2QC079V
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50565923
PNG
(CHEMBL4762748)
Show SMILES C[C@H](Oc1cc2cc(cc(F)c2nc1N)C(N)=O)c1ncc(F)cc1-n1cccn1 |r|
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>4.00E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to human ERG by dofetilide fluorescence polarization binding assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01518
BindingDB Entry DOI: 10.7270/Q2QC079V
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50565916
PNG
(CHEMBL4777878)
Show SMILES C[C@H](Oc1cc2cc(ccc2nc1N)C#N)c1cc(F)ccc1-n1cccn1 |r|
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>4.00E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to human ERG by dofetilide fluorescence polarization binding assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01518
BindingDB Entry DOI: 10.7270/Q2QC079V
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50565924
PNG
(CHEMBL4795396)
Show SMILES C[C@H](Oc1cc2cc(ccc2nc1N)C(N)=O)c1cc2n(CCO)ncc2cc1-n1cccn1 |r|
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>4.00E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to human ERG by dofetilide fluorescence polarization binding assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01518
BindingDB Entry DOI: 10.7270/Q2QC079V
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50565930
PNG
(CHEMBL4796436)
Show SMILES C[C@H](Oc1cc2cc(F)cc(F)c2nc1N)c1[nH]c(=O)ccc1-n1cccn1 |r|
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6.30E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to human ERG by dofetilide fluorescence polarization binding assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01518
BindingDB Entry DOI: 10.7270/Q2QC079V
More data for this
Ligand-Target Pair
m7GpppX diphosphatase


(Homo sapiens (Human))
BDBM50232534
PNG
(5-((2-fluorophenoxy)methyl)quinazoline-2,4-diamine...)
Show SMILES Nc1nc(N)c2c(COc3ccccc3F)cccc2n1
Show InChI InChI=1S/C15H13FN4O/c16-10-5-1-2-7-12(10)21-8-9-4-3-6-11-13(9)14(17)20-15(18)19-11/h1-7H,8H2,(H4,17,18,19,20)
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n/an/a 0.0200n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human DcpS assessed as increase in SMN2 promoter activity


J Med Chem 60: 3094-3108 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00124
BindingDB Entry DOI: 10.7270/Q2251MG2
More data for this
Ligand-Target Pair
m7GpppX diphosphatase


(Homo sapiens (Human))
BDBM50232526
PNG
(5-((2,4-difluorophenoxy)methyl)quinazoline-2,4-dia...)
Show SMILES Nc1nc(N)c2c(COc3ccc(F)cc3F)cccc2n1
Show InChI InChI=1S/C15H12F2N4O/c16-9-4-5-12(10(17)6-9)22-7-8-2-1-3-11-13(8)14(18)21-15(19)20-11/h1-6H,7H2,(H4,18,19,20,21)
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n/an/a 0.0200n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human DcpS assessed as increase in SMN2 promoter activity


J Med Chem 60: 3094-3108 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00124
BindingDB Entry DOI: 10.7270/Q2251MG2
More data for this
Ligand-Target Pair
m7GpppX diphosphatase


(Homo sapiens (Human))
BDBM50232538
PNG
(5-((1-(2-fluorobenzyl)piperidin-4-yl)methoxy)quina...)
Show SMILES Nc1nc(N)c2c(OCC3CCN(Cc4ccccc4F)CC3)cccc2n1
Show InChI InChI=1S/C21H24FN5O/c22-16-5-2-1-4-15(16)12-27-10-8-14(9-11-27)13-28-18-7-3-6-17-19(18)20(23)26-21(24)25-17/h1-7,14H,8-13H2,(H4,23,24,25,26)
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n/an/a 0.0300n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human DcpS assessed as increase in SMN2 promoter activity


J Med Chem 60: 3094-3108 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00124
BindingDB Entry DOI: 10.7270/Q2251MG2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
m7GpppX diphosphatase


(Homo sapiens (Human))
BDBM50237216
PNG
(CHEMBL4080254)
Show SMILES Nc1nc(N)c2c(OCC3CCN(Cc4ccccc4)CC3)cccc2n1
Show InChI InChI=1S/C21H25N5O/c22-20-19-17(24-21(23)25-20)7-4-8-18(19)27-14-16-9-11-26(12-10-16)13-15-5-2-1-3-6-15/h1-8,16H,9-14H2,(H4,22,23,24,25)
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n/an/a 0.0300n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human DcpS assessed as increase in SMN2 promoter activity


J Med Chem 60: 3094-3108 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00124
BindingDB Entry DOI: 10.7270/Q2251MG2
More data for this
Ligand-Target Pair
m7GpppX diphosphatase


(Homo sapiens (Human))
BDBM50237201
PNG
(CHEMBL4082618)
Show SMILES Nc1nc(N)c2c(OCC3CCN(Cc4c(F)cccc4Cl)CC3)cccc2n1
Show InChI InChI=1S/C21H23ClFN5O/c22-15-3-1-4-16(23)14(15)11-28-9-7-13(8-10-28)12-29-18-6-2-5-17-19(18)20(24)27-21(25)26-17/h1-6,13H,7-12H2,(H4,24,25,26,27)
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n/an/a 0.0400n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human DcpS assessed as increase in SMN2 promoter activity


J Med Chem 60: 3094-3108 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00124
BindingDB Entry DOI: 10.7270/Q2251MG2
More data for this
Ligand-Target Pair
m7GpppX diphosphatase


(Homo sapiens (Human))
BDBM50232589
PNG
(5-((3-chlorophenoxy)methyl)quinazoline-2,4-diamine...)
Show SMILES Nc1nc(N)c2c(COc3cccc(Cl)c3)cccc2n1
Show InChI InChI=1S/C15H13ClN4O/c16-10-4-2-5-11(7-10)21-8-9-3-1-6-12-13(9)14(17)20-15(18)19-12/h1-7H,8H2,(H4,17,18,19,20)
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n/an/a 0.0500n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human DcpS assessed as increase in SMN2 promoter activity


J Med Chem 60: 3094-3108 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00124
BindingDB Entry DOI: 10.7270/Q2251MG2
More data for this
Ligand-Target Pair
m7GpppX diphosphatase


(Homo sapiens (Human))
BDBM50237200
PNG
(CHEMBL4072132)
Show SMILES Nc1nc(N)c2c(OCC3CCN(Cc4c(Cl)cccc4Cl)CC3)cccc2n1
Show InChI InChI=1S/C21H23Cl2N5O/c22-15-3-1-4-16(23)14(15)11-28-9-7-13(8-10-28)12-29-18-6-2-5-17-19(18)20(24)27-21(25)26-17/h1-6,13H,7-12H2,(H4,24,25,26,27)
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n/an/a 0.0690n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human DcpS assessed as increase in SMN2 promoter activity


J Med Chem 60: 3094-3108 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00124
BindingDB Entry DOI: 10.7270/Q2251MG2
More data for this
Ligand-Target Pair
m7GpppX diphosphatase


(Homo sapiens (Human))
BDBM36530
PNG
(D157493)
Show SMILES Nc1nc(N)c2c(OCC3CCN(Cc4cccc(Cl)c4Cl)CC3)cccc2n1
Show InChI InChI=1S/C21H23Cl2N5O/c22-15-4-1-3-14(19(15)23)11-28-9-7-13(8-10-28)12-29-17-6-2-5-16-18(17)20(24)27-21(25)26-16/h1-6,13H,7-12H2,(H4,24,25,26,27)
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n/an/a 0.0800n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards 5-HT3 receptor in rat was evaluated


J Med Chem 60: 3094-3108 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00124
BindingDB Entry DOI: 10.7270/Q2251MG2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
m7GpppX diphosphatase


(Homo sapiens (Human))
BDBM50237203
PNG
(CHEMBL250072)
Show SMILES Nc1nc(N)c2c(OCC3CCN(Cc4ccccc4Cl)CC3)cccc2n1
Show InChI InChI=1S/C21H24ClN5O/c22-16-5-2-1-4-15(16)12-27-10-8-14(9-11-27)13-28-18-7-3-6-17-19(18)20(23)26-21(24)25-17/h1-7,14H,8-13H2,(H4,23,24,25,26)
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n/an/a 0.110n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human DcpS assessed as increase in SMN2 promoter activity


J Med Chem 60: 3094-3108 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00124
BindingDB Entry DOI: 10.7270/Q2251MG2
More data for this
Ligand-Target Pair
m7GpppX diphosphatase


(Homo sapiens (Human))
BDBM50237199
PNG
(CHEMBL4077061)
Show SMILES Nc1nc(N)c2c(COc3cc(F)cc(c3)C#N)cccc2n1
Show InChI InChI=1S/C16H12FN5O/c17-11-4-9(7-18)5-12(6-11)23-8-10-2-1-3-13-14(10)15(19)22-16(20)21-13/h1-6H,8H2,(H4,19,20,21,22)
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n/an/a 0.110n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro reversal of vecuronium-induced block in isolated guinea pig hemi-diaphragm.


J Med Chem 60: 3094-3108 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00124
BindingDB Entry DOI: 10.7270/Q2251MG2
More data for this
Ligand-Target Pair
m7GpppX diphosphatase


(Homo sapiens (Human))
BDBM50237205
PNG
(CHEMBL398675)
Show SMILES Nc1nc(N)c2c(OCc3cc(F)cc(F)c3)cccc2n1
Show InChI InChI=1S/C15H12F2N4O/c16-9-4-8(5-10(17)6-9)7-22-12-3-1-2-11-13(12)14(18)21-15(19)20-11/h1-6H,7H2,(H4,18,19,20,21)
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n/an/a 0.190n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human DcpS assessed as increase in SMN2 promoter activity


J Med Chem 60: 3094-3108 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00124
BindingDB Entry DOI: 10.7270/Q2251MG2
More data for this
Ligand-Target Pair
m7GpppX diphosphatase


(Homo sapiens (Human))
BDBM50237209
PNG
(CHEMBL4062544)
Show SMILES Nc1nc(N)c2c(COc3cccc(F)c3)cccc2n1
Show InChI InChI=1S/C15H13FN4O/c16-10-4-2-5-11(7-10)21-8-9-3-1-6-12-13(9)14(17)20-15(18)19-12/h1-7H,8H2,(H4,17,18,19,20)
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n/an/a 0.25n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human DcpS assessed as increase in SMN2 promoter activity


J Med Chem 60: 3094-3108 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00124
BindingDB Entry DOI: 10.7270/Q2251MG2
More data for this
Ligand-Target Pair
m7GpppX diphosphatase


(Homo sapiens (Human))
BDBM50237211
PNG
(CHEMBL4061457)
Show SMILES Cc1ncccc1OCc1cccc2nc(N)nc(N)c12
Show InChI InChI=1S/C15H15N5O/c1-9-12(6-3-7-18-9)21-8-10-4-2-5-11-13(10)14(16)20-15(17)19-11/h2-7H,8H2,1H3,(H4,16,17,19,20)
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n/an/a 0.270n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human DcpS assessed as increase in SMN2 promoter activity


J Med Chem 60: 3094-3108 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00124
BindingDB Entry DOI: 10.7270/Q2251MG2
More data for this
Ligand-Target Pair
m7GpppX diphosphatase


(Homo sapiens (Human))
BDBM50237210
PNG
(CHEMBL399673)
Show SMILES Nc1nc(N)c2c(COc3ccccc3Cl)cccc2n1
Show InChI InChI=1S/C15H13ClN4O/c16-10-5-1-2-7-12(10)21-8-9-4-3-6-11-13(9)14(17)20-15(18)19-11/h1-7H,8H2,(H4,17,18,19,20)
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n/an/a 0.290n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human DcpS assessed as increase in SMN2 promoter activity


J Med Chem 60: 3094-3108 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00124
BindingDB Entry DOI: 10.7270/Q2251MG2
More data for this
Ligand-Target Pair
m7GpppX diphosphatase


(Homo sapiens (Human))
BDBM36534
PNG
(D156095)
Show SMILES Nc1nc(N)c2c(OCC3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)cccc2n1
Show InChI InChI=1S/C21H23Cl2N5O/c22-15-5-4-14(10-16(15)23)11-28-8-6-13(7-9-28)12-29-18-3-1-2-17-19(18)20(24)27-21(25)26-17/h1-5,10,13H,6-9,11-12H2,(H4,24,25,26,27)
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n/an/a 0.320n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human DcpS assessed as increase in SMN2 promoter activity


J Med Chem 60: 3094-3108 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00124
BindingDB Entry DOI: 10.7270/Q2251MG2
More data for this
Ligand-Target Pair
m7GpppX diphosphatase


(Homo sapiens (Human))
BDBM50237217
PNG
(CHEMBL342595)
Show SMILES Nc1nc(N)c2c(OCc3ccccc3)cccc2n1
Show InChI InChI=1S/C15H14N4O/c16-14-13-11(18-15(17)19-14)7-4-8-12(13)20-9-10-5-2-1-3-6-10/h1-8H,9H2,(H4,16,17,18,19)
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n/an/a 1n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards rat 5-hydroxytryptamine 3 receptor was evaluated


J Med Chem 60: 3094-3108 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00124
BindingDB Entry DOI: 10.7270/Q2251MG2
More data for this
Ligand-Target Pair
m7GpppX diphosphatase


(Homo sapiens (Human))
BDBM50237202
PNG
(CHEMBL4103454)
Show SMILES Nc1nc(N)c2c(OCC3CCN(Cc4ccccc4OC(F)(F)F)CC3)cccc2n1
Show InChI InChI=1S/C22H24F3N5O2/c23-22(24,25)32-17-6-2-1-4-15(17)12-30-10-8-14(9-11-30)13-31-18-7-3-5-16-19(18)20(26)29-21(27)28-16/h1-7,14H,8-13H2,(H4,26,27,28,29)
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n/an/a 1.40n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human DcpS assessed as increase in SMN2 promoter activity


J Med Chem 60: 3094-3108 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00124
BindingDB Entry DOI: 10.7270/Q2251MG2
More data for this
Ligand-Target Pair
m7GpppX diphosphatase


(Homo sapiens (Human))
BDBM50237198
PNG
(CHEMBL4068466)
Show SMILES Nc1nc(N)c2c(OCC3CCOCC3)cccc2n1
Show InChI InChI=1S/C14H18N4O2/c15-13-12-10(17-14(16)18-13)2-1-3-11(12)20-8-9-4-6-19-7-5-9/h1-3,9H,4-8H2,(H4,15,16,17,18)
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n/an/a 1.80n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human DcpS assessed as increase in SMN2 promoter activity


J Med Chem 60: 3094-3108 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00124
BindingDB Entry DOI: 10.7270/Q2251MG2
More data for this
Ligand-Target Pair
m7GpppX diphosphatase


(Homo sapiens (Human))
BDBM50237218
PNG
(CHEMBL4072481)
Show SMILES Nc1nc(N)c2c(COC3CCOCC3)cccc2n1
Show InChI InChI=1S/C14H18N4O2/c15-13-12-9(8-20-10-4-6-19-7-5-10)2-1-3-11(12)17-14(16)18-13/h1-3,10H,4-8H2,(H4,15,16,17,18)
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n/an/a 2.30n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human DcpS assessed as increase in SMN2 promoter activity


J Med Chem 60: 3094-3108 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00124
BindingDB Entry DOI: 10.7270/Q2251MG2
More data for this
Ligand-Target Pair
m7GpppX diphosphatase


(Homo sapiens (Human))
BDBM50232566
PNG
(5-(3-chlorobenzyloxy)quinazoline-2,4-diamine | CHE...)
Show SMILES Nc1nc(N)c2c(OCc3cccc(Cl)c3)cccc2n1
Show InChI InChI=1S/C15H13ClN4O/c16-10-4-1-3-9(7-10)8-21-12-6-2-5-11-13(12)14(17)20-15(18)19-11/h1-7H,8H2,(H4,17,18,19,20)
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n/an/a 2.90n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human DcpS assessed as increase in SMN2 promoter activity


J Med Chem 60: 3094-3108 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00124
BindingDB Entry DOI: 10.7270/Q2251MG2
More data for this
Ligand-Target Pair
m7GpppX diphosphatase


(Homo sapiens (Human))
BDBM50237204
PNG
(CHEMBL343543)
Show SMILES COc1cccc2nc(N)nc(N)c12
Show InChI InChI=1S/C9H10N4O/c1-14-6-4-2-3-5-7(6)8(10)13-9(11)12-5/h2-4H,1H3,(H4,10,11,12,13)
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n/an/a 7.90n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human DcpS assessed as increase in SMN2 promoter activity


J Med Chem 60: 3094-3108 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00124
BindingDB Entry DOI: 10.7270/Q2251MG2
More data for this
Ligand-Target Pair
m7GpppX diphosphatase


(Homo sapiens (Human))
BDBM50237206
PNG
(CHEMBL4075292)
Show SMILES CC1(COc2cccc3nc(N)nc(N)c23)COC1
Show InChI InChI=1S/C13H16N4O2/c1-13(5-18-6-13)7-19-9-4-2-3-8-10(9)11(14)17-12(15)16-8/h2-4H,5-7H2,1H3,(H4,14,15,16,17)
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n/an/a 11n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro reversal of vecuronium-induced block in isolated guinea pig hemi-diaphragm.


J Med Chem 60: 3094-3108 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00124
BindingDB Entry DOI: 10.7270/Q2251MG2
More data for this
Ligand-Target Pair
m7GpppX diphosphatase


(Homo sapiens (Human))
BDBM50237212
PNG
(CHEMBL4100442)
Show SMILES Cc1cc(OCC2CCN(Cc3ccccc3F)CC2)c2c(N)nc(N)nc2c1
Show InChI InChI=1S/C22H26FN5O/c1-14-10-18-20(21(24)27-22(25)26-18)19(11-14)29-13-15-6-8-28(9-7-15)12-16-4-2-3-5-17(16)23/h2-5,10-11,15H,6-9,12-13H2,1H3,(H4,24,25,26,27)
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n/an/a 12n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human DcpS assessed as increase in SMN2 promoter activity


J Med Chem 60: 3094-3108 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00124
BindingDB Entry DOI: 10.7270/Q2251MG2
More data for this
Ligand-Target Pair
m7GpppX diphosphatase


(Homo sapiens (Human))
BDBM50237214
PNG
(CHEMBL4084161)
Show SMILES COC[C@H](C)Oc1cccc2nc(N)nc(N)c12 |r|
Show InChI InChI=1S/C12H16N4O2/c1-7(6-17-2)18-9-5-3-4-8-10(9)11(13)16-12(14)15-8/h3-5,7H,6H2,1-2H3,(H4,13,14,15,16)/t7-/m0/s1
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n/an/a 14n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards 5-HT3 receptor in rat was evaluated


J Med Chem 60: 3094-3108 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00124
BindingDB Entry DOI: 10.7270/Q2251MG2
More data for this
Ligand-Target Pair
m7GpppX diphosphatase


(Homo sapiens (Human))
BDBM50237208
PNG
(CHEMBL4090641)
Show SMILES COC[C@@H](C)Oc1cccc2nc(N)nc(N)c12 |r|
Show InChI InChI=1S/C12H16N4O2/c1-7(6-17-2)18-9-5-3-4-8-10(9)11(13)16-12(14)15-8/h3-5,7H,6H2,1-2H3,(H4,13,14,15,16)/t7-/m1/s1
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n/an/a 16n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human DcpS assessed as increase in SMN2 promoter activity


J Med Chem 60: 3094-3108 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00124
BindingDB Entry DOI: 10.7270/Q2251MG2
More data for this
Ligand-Target Pair
Lysophosphatidic acid receptor 1


(Homo sapiens (Human))
BDBM50398093
PNG
(CHEMBL2182046 | US9321738, 6)
Show SMILES C[C@@H](OC(=O)Nc1c(nnn1C)-c1ccc(cc1)-c1ccc(cc1)C1(CC1)C(O)=O)c1cccc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C29H25F3N4O4/c1-17(21-4-3-5-23(16-21)29(30,31)32)40-27(39)33-25-24(34-35-36(25)2)20-8-6-18(7-9-20)19-10-12-22(13-11-19)28(14-15-28)26(37)38/h3-13,16-17H,14-15H2,1-2H3,(H,33,39)(H,37,38)/t17-/m1/s1
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n/an/a 17n/an/an/an/an/an/a



Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant LPA1 expressed in chem-1 cells assessed as inhibition of LPA-induced intracellular calcium mobilization incu...


J Med Chem 55: 7920-39 (2012)


Article DOI: 10.1021/jm301022v
BindingDB Entry DOI: 10.7270/Q26974Q9
More data for this
Ligand-Target Pair
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