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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 424.5
BDBM50511399

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 8 hits in this display   
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
AP2-associated protein kinase 1


(Homo sapiens (Human))
BDBM50511399
PNG
(CHEMBL4542463)
Show SMILES O=C(Nc1n[nH]c2cc(ccc12)-c1cccc(CNS(=O)(=O)CC2CC2)c1)C1CC1
Show InChI InChI=1S/C22H24N4O3S/c27-22(16-6-7-16)24-21-19-9-8-18(11-20(19)25-26-21)17-3-1-2-15(10-17)12-23-30(28,29)13-14-4-5-14/h1-3,8-11,14,16,23H,4-7,12-13H2,(H2,24,25,26,27)
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22n/an/an/an/an/an/an/an/a



University of North Carolina at Chapel Hill (UNC-CH)

Curated by ChEMBL


Assay Description
Displacement of Alexafluor labelled kinase tracer236 from biotinylated C-terminal Avi-tagged AAK1 kinase domain (31 to 396 residues) (unknown origin)...


ACS Med Chem Lett 11: 340-345 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00399
BindingDB Entry DOI: 10.7270/Q2ZC8669
More data for this
Ligand-Target Pair
BMP-2-inducible protein kinase


(Homo sapiens (Human))
BDBM50511399
PNG
(CHEMBL4542463)
Show SMILES O=C(Nc1n[nH]c2cc(ccc12)-c1cccc(CNS(=O)(=O)CC2CC2)c1)C1CC1
Show InChI InChI=1S/C22H24N4O3S/c27-22(16-6-7-16)24-21-19-9-8-18(11-20(19)25-26-21)17-3-1-2-15(10-17)12-23-30(28,29)13-14-4-5-14/h1-3,8-11,14,16,23H,4-7,12-13H2,(H2,24,25,26,27)
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37n/an/an/an/an/an/an/an/a



University of North Carolina at Chapel Hill (UNC-CH)

Curated by ChEMBL


Assay Description
Displacement of Alexafluor labelled kinase tracer236 from biotinylated C-terminal Avi-tagged BMP2K kinase domain (38 to 345 residues) (unknown origin...


ACS Med Chem Lett 11: 340-345 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00399
BindingDB Entry DOI: 10.7270/Q2ZC8669
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase 16


(Homo sapiens (Human))
BDBM50511399
PNG
(CHEMBL4542463)
Show SMILES O=C(Nc1n[nH]c2cc(ccc12)-c1cccc(CNS(=O)(=O)CC2CC2)c1)C1CC1
Show InChI InChI=1S/C22H24N4O3S/c27-22(16-6-7-16)24-21-19-9-8-18(11-20(19)25-26-21)17-3-1-2-15(10-17)12-23-30(28,29)13-14-4-5-14/h1-3,8-11,14,16,23H,4-7,12-13H2,(H2,24,25,26,27)
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150n/an/an/an/an/an/an/an/a



University of North Carolina at Chapel Hill (UNC-CH)

Curated by ChEMBL


Assay Description
Displacement of Alexafluor labelled kinase tracer236 from biotinylated C-terminal Avi-tagged STK16 kinase domain (13 to 305 residues) (unknown origin...


ACS Med Chem Lett 11: 340-345 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00399
BindingDB Entry DOI: 10.7270/Q2ZC8669
More data for this
Ligand-Target Pair
Cyclin-G-associated kinase


(Homo sapiens (Human))
BDBM50511399
PNG
(CHEMBL4542463)
Show SMILES O=C(Nc1n[nH]c2cc(ccc12)-c1cccc(CNS(=O)(=O)CC2CC2)c1)C1CC1
Show InChI InChI=1S/C22H24N4O3S/c27-22(16-6-7-16)24-21-19-9-8-18(11-20(19)25-26-21)17-3-1-2-15(10-17)12-23-30(28,29)13-14-4-5-14/h1-3,8-11,14,16,23H,4-7,12-13H2,(H2,24,25,26,27)
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3.20E+3n/an/an/an/an/an/an/an/a



University of North Carolina at Chapel Hill (UNC-CH)

Curated by ChEMBL


Assay Description
Displacement of Alexafluor labelled kinase tracer236 from biotinylated C-terminal Avi-tagged GAK kinase domain (12 to 347 residues) (unknown origin) ...


ACS Med Chem Lett 11: 340-345 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00399
BindingDB Entry DOI: 10.7270/Q2ZC8669
More data for this
Ligand-Target Pair
AP2-associated protein kinase 1


(Homo sapiens (Human))
BDBM50511399
PNG
(CHEMBL4542463)
Show SMILES O=C(Nc1n[nH]c2cc(ccc12)-c1cccc(CNS(=O)(=O)CC2CC2)c1)C1CC1
Show InChI InChI=1S/C22H24N4O3S/c27-22(16-6-7-16)24-21-19-9-8-18(11-20(19)25-26-21)17-3-1-2-15(10-17)12-23-30(28,29)13-14-4-5-14/h1-3,8-11,14,16,23H,4-7,12-13H2,(H2,24,25,26,27)
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n/an/a 1.26E+3n/an/an/an/an/an/a



University of North Carolina at Chapel Hill (UNC-CH)

Curated by ChEMBL


Assay Description
Inhibition of tracer K5 binding to N-terminal nano luciferase-fused AAK1 (unknown origin) expressed in HEK293 cells incubated for 2 hrs followed by N...


ACS Med Chem Lett 11: 340-345 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00399
BindingDB Entry DOI: 10.7270/Q2ZC8669
More data for this
Ligand-Target Pair
BMP-2-inducible protein kinase


(Homo sapiens (Human))
BDBM50511399
PNG
(CHEMBL4542463)
Show SMILES O=C(Nc1n[nH]c2cc(ccc12)-c1cccc(CNS(=O)(=O)CC2CC2)c1)C1CC1
Show InChI InChI=1S/C22H24N4O3S/c27-22(16-6-7-16)24-21-19-9-8-18(11-20(19)25-26-21)17-3-1-2-15(10-17)12-23-30(28,29)13-14-4-5-14/h1-3,8-11,14,16,23H,4-7,12-13H2,(H2,24,25,26,27)
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n/an/a 2.74E+3n/an/an/an/an/an/a



University of North Carolina at Chapel Hill (UNC-CH)

Curated by ChEMBL


Assay Description
Inhibition of tracer K5 binding to N-terminal nano luciferase-fused BMP2K (unknown origin) expressed in HEK293 cells incubated for 2 hrs followed by ...


ACS Med Chem Lett 11: 340-345 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00399
BindingDB Entry DOI: 10.7270/Q2ZC8669
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase 16


(Homo sapiens (Human))
BDBM50511399
PNG
(CHEMBL4542463)
Show SMILES O=C(Nc1n[nH]c2cc(ccc12)-c1cccc(CNS(=O)(=O)CC2CC2)c1)C1CC1
Show InChI InChI=1S/C22H24N4O3S/c27-22(16-6-7-16)24-21-19-9-8-18(11-20(19)25-26-21)17-3-1-2-15(10-17)12-23-30(28,29)13-14-4-5-14/h1-3,8-11,14,16,23H,4-7,12-13H2,(H2,24,25,26,27)
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of North Carolina at Chapel Hill (UNC-CH)

Curated by ChEMBL


Assay Description
Inhibition of tracer K5 binding to N-terminal nano luciferase-fused STK16 (unknown origin) expressed in HEK293 cells incubated for 2 hrs followed by ...


ACS Med Chem Lett 11: 340-345 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00399
BindingDB Entry DOI: 10.7270/Q2ZC8669
More data for this
Ligand-Target Pair
Cyclin-G-associated kinase


(Homo sapiens (Human))
BDBM50511399
PNG
(CHEMBL4542463)
Show SMILES O=C(Nc1n[nH]c2cc(ccc12)-c1cccc(CNS(=O)(=O)CC2CC2)c1)C1CC1
Show InChI InChI=1S/C22H24N4O3S/c27-22(16-6-7-16)24-21-19-9-8-18(11-20(19)25-26-21)17-3-1-2-15(10-17)12-23-30(28,29)13-14-4-5-14/h1-3,8-11,14,16,23H,4-7,12-13H2,(H2,24,25,26,27)
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of North Carolina at Chapel Hill (UNC-CH)

Curated by ChEMBL


Assay Description
Inhibition of tracer K5 binding to N-terminal nano luciferase-fused GAK (unknown origin) expressed in HEK293 cells incubated for 2 hrs followed by Na...


ACS Med Chem Lett 11: 340-345 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00399
BindingDB Entry DOI: 10.7270/Q2ZC8669
More data for this
Ligand-Target Pair