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Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with all data for assayid = 12 entry = 50043132   
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
Phosphatidylinositol 4-kinase beta


(Homo sapiens (Human))
BDBM50005004
PNG
(CHEMBL2397309)
Show SMILES CO[C@H]1CC[C@H](CC1)C(=O)Nc1nc(C)c(s1)-c1ccc(N)nc1 |r,wU:5.8,2.1,(18.48,-29.12,;17.85,-27.71,;16.32,-27.55,;15.42,-28.8,;13.89,-28.64,;13.26,-27.23,;14.16,-25.98,;15.69,-26.14,;11.73,-27.08,;10.83,-28.32,;11.1,-25.67,;9.57,-25.52,;8.79,-24.19,;7.29,-24.51,;6.14,-23.48,;7.13,-26.04,;8.54,-26.66,;5.8,-26.81,;4.46,-26.05,;3.13,-26.82,;3.13,-28.36,;1.8,-29.13,;4.46,-29.13,;5.8,-28.36,)|
Show InChI InChI=1S/C17H22N4O2S/c1-10-15(12-5-8-14(18)19-9-12)24-17(20-10)21-16(22)11-3-6-13(23-2)7-4-11/h5,8-9,11,13H,3-4,6-7H2,1-2H3,(H2,18,19)(H,20,21,22)/t11-,13+
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n/an/a 22n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of PI4K3beta (unknown origin)


Bioorg Med Chem Lett 23: 3841-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.077
BindingDB Entry DOI: 10.7270/Q2BG2QCX
More data for this
Ligand-Target Pair
Phosphatidylinositol 4-kinase beta


(Homo sapiens (Human))
BDBM50005008
PNG
(CHEMBL2397312)
Show SMILES CC(CC(F)(F)F)C(=O)Nc1nc(C)c(s1)-c1ccc(N)nc1
Show InChI InChI=1S/C14H15F3N4OS/c1-7(5-14(15,16)17)12(22)21-13-20-8(2)11(23-13)9-3-4-10(18)19-6-9/h3-4,6-7H,5H2,1-2H3,(H2,18,19)(H,20,21,22)
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n/an/a 35n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of PI4K3beta (unknown origin)


Bioorg Med Chem Lett 23: 3841-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.077
BindingDB Entry DOI: 10.7270/Q2BG2QCX
More data for this
Ligand-Target Pair
Phosphatidylinositol 4-kinase beta


(Homo sapiens (Human))
BDBM50005009
PNG
(CHEMBL2397311)
Show SMILES Cc1nc(NC(=O)C2(C)CCCCC2)sc1-c1ccc(N)nc1
Show InChI InChI=1S/C17H22N4OS/c1-11-14(12-6-7-13(18)19-10-12)23-16(20-11)21-15(22)17(2)8-4-3-5-9-17/h6-7,10H,3-5,8-9H2,1-2H3,(H2,18,19)(H,20,21,22)
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n/an/a 40n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of PI4K3beta (unknown origin)


Bioorg Med Chem Lett 23: 3841-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.077
BindingDB Entry DOI: 10.7270/Q2BG2QCX
More data for this
Ligand-Target Pair
Phosphatidylinositol 4-kinase beta


(Homo sapiens (Human))
BDBM50436476
PNG
(CHEMBL2397316)
Show SMILES Cc1nc(NC(=O)C(C)(C)CC(F)(F)F)sc1-c1ccc(N)nc1
Show InChI InChI=1S/C15H17F3N4OS/c1-8-11(9-4-5-10(19)20-6-9)24-13(21-8)22-12(23)14(2,3)7-15(16,17)18/h4-6H,7H2,1-3H3,(H2,19,20)(H,21,22,23)
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n/an/a 48n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of PI4K3beta (unknown origin)


Bioorg Med Chem Lett 23: 3841-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.077
BindingDB Entry DOI: 10.7270/Q2BG2QCX
More data for this
Ligand-Target Pair
Phosphatidylinositol 4-kinase beta


(Homo sapiens (Human))
BDBM50005007
PNG
(CHEMBL2397310)
Show SMILES Cc1nc(NC(=O)[C@H]2CC[C@H](CC2)C(F)(F)F)sc1-c1ccc(N)nc1 |r,wU:7.6,10.13,(28.23,-22.96,;29.38,-23.98,;30.89,-23.66,;31.66,-24.99,;33.2,-25.14,;33.83,-26.55,;32.93,-27.8,;35.36,-26.7,;36.25,-25.45,;37.79,-25.61,;38.42,-27.02,;37.51,-28.27,;35.99,-28.11,;39.95,-27.18,;40.58,-28.59,;40.86,-25.94,;41.49,-27.18,;30.64,-26.14,;29.23,-25.51,;27.89,-26.28,;26.56,-25.52,;25.23,-26.29,;25.23,-27.83,;23.89,-28.6,;26.56,-28.6,;27.9,-27.83,)|
Show InChI InChI=1S/C17H19F3N4OS/c1-9-14(11-4-7-13(21)22-8-11)26-16(23-9)24-15(25)10-2-5-12(6-3-10)17(18,19)20/h4,7-8,10,12H,2-3,5-6H2,1H3,(H2,21,22)(H,23,24,25)/t10-,12+
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n/an/a 53n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of PI4K3beta (unknown origin)


Bioorg Med Chem Lett 23: 3841-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.077
BindingDB Entry DOI: 10.7270/Q2BG2QCX
More data for this
Ligand-Target Pair
Phosphatidylinositol 4-kinase beta


(Homo sapiens (Human))
BDBM50436477
PNG
(CHEMBL2397315)
Show SMILES C[C@@H](CC(F)(F)F)C(=O)Nc1nc(C)c(s1)-c1ccc(N)nc1 |r|
Show InChI InChI=1S/C14H15F3N4OS/c1-7(5-14(15,16)17)12(22)21-13-20-8(2)11(23-13)9-3-4-10(18)19-6-9/h3-4,6-7H,5H2,1-2H3,(H2,18,19)(H,20,21,22)/t7-/m0/s1
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n/an/a 53n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of PI4K3beta (unknown origin)


Bioorg Med Chem Lett 23: 3841-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.077
BindingDB Entry DOI: 10.7270/Q2BG2QCX
More data for this
Ligand-Target Pair
Phosphatidylinositol 4-kinase beta


(Homo sapiens (Human))
BDBM50005010
PNG
(CHEMBL2397313)
Show SMILES Cc1nc(NC(=O)Cc2nc(c(C)o2)-c2ccccc2)sc1-c1ccc(N)nc1
Show InChI InChI=1S/C21H19N5O2S/c1-12-20(15-8-9-16(22)23-11-15)29-21(24-12)25-17(27)10-18-26-19(13(2)28-18)14-6-4-3-5-7-14/h3-9,11H,10H2,1-2H3,(H2,22,23)(H,24,25,27)
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n/an/a 67n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of PI4K3beta (unknown origin)


Bioorg Med Chem Lett 23: 3841-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.077
BindingDB Entry DOI: 10.7270/Q2BG2QCX
More data for this
Ligand-Target Pair
Phosphatidylinositol 4-kinase beta


(Homo sapiens (Human))
BDBM50005011
PNG
(CHEMBL2397303)
Show SMILES Nc1ccc(cc1)-c1cnc(NC(=O)CN(Cc2ccccc2)C(=O)c2ccncc2)s1
Show InChI InChI=1S/C24H21N5O2S/c25-20-8-6-18(7-9-20)21-14-27-24(32-21)28-22(30)16-29(15-17-4-2-1-3-5-17)23(31)19-10-12-26-13-11-19/h1-14H,15-16,25H2,(H,27,28,30)
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n/an/a 100n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of PI4K3beta (unknown origin)


Bioorg Med Chem Lett 23: 3841-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.077
BindingDB Entry DOI: 10.7270/Q2BG2QCX
More data for this
Ligand-Target Pair
Phosphatidylinositol 4-kinase beta


(Homo sapiens (Human))
BDBM50005005
PNG
(CHEMBL2397317)
Show SMILES COc1ccc(cc1OC)-c1c(C)nn2c(NCCN3CCOCC3)cc(C)nc12
Show InChI InChI=1S/C22H29N5O3/c1-15-13-20(23-7-8-26-9-11-30-12-10-26)27-22(24-15)21(16(2)25-27)17-5-6-18(28-3)19(14-17)29-4/h5-6,13-14,23H,7-12H2,1-4H3
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PC sid
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Article
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n/an/a 137n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of PI4K3beta (unknown origin)


Bioorg Med Chem Lett 23: 3841-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.077
BindingDB Entry DOI: 10.7270/Q2BG2QCX
More data for this
Ligand-Target Pair
Phosphatidylinositol 4-kinase beta


(Homo sapiens (Human))
BDBM50436478
PNG
(CHEMBL2397314)
Show SMILES C[C@H](CC(F)(F)F)C(=O)Nc1nc(C)c(s1)-c1ccc(N)nc1 |r|
Show InChI InChI=1S/C14H15F3N4OS/c1-7(5-14(15,16)17)12(22)21-13-20-8(2)11(23-13)9-3-4-10(18)19-6-9/h3-4,6-7H,5H2,1-2H3,(H2,18,19)(H,20,21,22)/t7-/m1/s1
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PC cid
PC sid
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Article
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n/an/a 225n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of PI4K3beta (unknown origin)


Bioorg Med Chem Lett 23: 3841-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.077
BindingDB Entry DOI: 10.7270/Q2BG2QCX
More data for this
Ligand-Target Pair