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Compile Data Set for Download or QSAR

Found 22 hits with Last Name = 'dipetrillo' and Initial = 'k'   
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
Serine/threonine-protein kinase WNK1


(Homo sapiens (Human))
BDBM50258546
PNG
(CHEMBL4087727)
PDB
MMDB

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32n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research, Inc. , Cambridge, Massachusetts 02139-4133, United States.

Curated by ChEMBL




J Med Chem 60: 7099-7107 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00708
More data for this
Ligand-Target Pair
With-No-Lysine (K) Kinase 2 (WNK2)


(Homo sapiens (Human))
BDBM203827
PNG
(N-(tert-butyl)-1-(1-(5-(5-(trifluoromethyl)-1,3,4-...)
Show SMILES CC(C)(C)NC(=O)c1cncn1C1CCN(CC1)c1ccc(cc1)-c1nnc(o1)C(F)(F)F
Show InChI InChI=1S/C22H25F3N6O2/c1-21(2,3)27-18(32)17-12-26-13-31(17)16-8-10-30(11-9-16)15-6-4-14(5-7-15)19-28-29-20(33-19)22(23,24)25/h4-7,12-13,16H,8-11H2,1-3H3,(H,27,32)
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n/an/a 1n/an/an/an/a7.325



Novartis Institutes



Assay Description
Each well of the MBP-coated ScintiPlates held 100 ul of a solution containing 20 mM HEPES pH 7.3, 5 mM MnCl2 (WNK1 and WNK4) or 3 mM MnCl2 (WNK2 and ...


Nat Chem Biol 12: 896-898 (2016)


Article DOI: 10.1038/nchembio.2168
BindingDB Entry DOI: 10.7270/Q2ZK5FH5
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase WNK1


(Homo sapiens (Human))
BDBM50258566
PNG
(CHEMBL4088706)
PDB
MMDB

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n/an/a 4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research, Inc. , Cambridge, Massachusetts 02139-4133, United States.

Curated by ChEMBL




J Med Chem 60: 7099-7107 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00708
More data for this
Ligand-Target Pair
With-No-Lysine (K) Kinase 1 (WNK1)


(Homo sapiens (Human))
BDBM203827
PNG
(N-(tert-butyl)-1-(1-(5-(5-(trifluoromethyl)-1,3,4-...)
Show SMILES CC(C)(C)NC(=O)c1cncn1C1CCN(CC1)c1ccc(cc1)-c1nnc(o1)C(F)(F)F
Show InChI InChI=1S/C22H25F3N6O2/c1-21(2,3)27-18(32)17-12-26-13-31(17)16-8-10-30(11-9-16)15-6-4-14(5-7-15)19-28-29-20(33-19)22(23,24)25/h4-7,12-13,16H,8-11H2,1-3H3,(H,27,32)
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n/an/a 5n/an/an/an/a7.325



Novartis Institutes



Assay Description
Each well of the MBP-coated ScintiPlates held 100 ul of a solution containing 20 mM HEPES pH 7.3, 5 mM MnCl2 (WNK1 and WNK4) or 3 mM MnCl2 (WNK2 and ...


Nat Chem Biol 12: 896-898 (2016)


Article DOI: 10.1038/nchembio.2168
BindingDB Entry DOI: 10.7270/Q2ZK5FH5
More data for this
Ligand-Target Pair
With-No-Lysine (K) Kinase 3 (WNK3)


(Homo sapiens (Human))
BDBM203827
PNG
(N-(tert-butyl)-1-(1-(5-(5-(trifluoromethyl)-1,3,4-...)
Show SMILES CC(C)(C)NC(=O)c1cncn1C1CCN(CC1)c1ccc(cc1)-c1nnc(o1)C(F)(F)F
Show InChI InChI=1S/C22H25F3N6O2/c1-21(2,3)27-18(32)17-12-26-13-31(17)16-8-10-30(11-9-16)15-6-4-14(5-7-15)19-28-29-20(33-19)22(23,24)25/h4-7,12-13,16H,8-11H2,1-3H3,(H,27,32)
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n/an/a 6n/an/an/an/a7.325



Novartis Institutes



Assay Description
Each well of the MBP-coated ScintiPlates held 100 ul of a solution containing 20 mM HEPES pH 7.3, 5 mM MnCl2 (WNK1 and WNK4) or 3 mM MnCl2 (WNK2 and ...


Nat Chem Biol 12: 896-898 (2016)


Article DOI: 10.1038/nchembio.2168
BindingDB Entry DOI: 10.7270/Q2ZK5FH5
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase WNK1


(Homo sapiens (Human))
BDBM50258547
PNG
(CHEMBL4098876)
PDB
MMDB

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n/an/a 6n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research, Inc. , Cambridge, Massachusetts 02139-4133, United States.

Curated by ChEMBL




J Med Chem 60: 7099-7107 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00708
More data for this
Ligand-Target Pair
With-No-Lysine (K) Kinase 4 (WNK4)


(Homo sapiens (Human))
BDBM203827
PNG
(N-(tert-butyl)-1-(1-(5-(5-(trifluoromethyl)-1,3,4-...)
Show SMILES CC(C)(C)NC(=O)c1cncn1C1CCN(CC1)c1ccc(cc1)-c1nnc(o1)C(F)(F)F
Show InChI InChI=1S/C22H25F3N6O2/c1-21(2,3)27-18(32)17-12-26-13-31(17)16-8-10-30(11-9-16)15-6-4-14(5-7-15)19-28-29-20(33-19)22(23,24)25/h4-7,12-13,16H,8-11H2,1-3H3,(H,27,32)
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n/an/a 9n/an/an/an/a7.325



Novartis Institutes



Assay Description
Each well of the MBP-coated ScintiPlates held 100 ul of a solution containing 20 mM HEPES pH 7.3, 5 mM MnCl2 (WNK1 and WNK4) or 3 mM MnCl2 (WNK2 and ...


Nat Chem Biol 12: 896-898 (2016)


Article DOI: 10.1038/nchembio.2168
BindingDB Entry DOI: 10.7270/Q2ZK5FH5
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase WNK1


(Homo sapiens (Human))
BDBM50258598
PNG
(CHEMBL4091128)
PDB
MMDB

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n/an/a 39n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research, Inc. , Cambridge, Massachusetts 02139-4133, United States.

Curated by ChEMBL




J Med Chem 60: 7099-7107 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00708
More data for this
Ligand-Target Pair
With-No-Lysine (K) Kinase 1 (WNK1)


(Homo sapiens (Human))
BDBM203827
PNG
(N-(tert-butyl)-1-(1-(5-(5-(trifluoromethyl)-1,3,4-...)
Show SMILES CC(C)(C)NC(=O)c1cncn1C1CCN(CC1)c1ccc(cc1)-c1nnc(o1)C(F)(F)F
Show InChI InChI=1S/C22H25F3N6O2/c1-21(2,3)27-18(32)17-12-26-13-31(17)16-8-10-30(11-9-16)15-6-4-14(5-7-15)19-28-29-20(33-19)22(23,24)25/h4-7,12-13,16H,8-11H2,1-3H3,(H,27,32)
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n/an/a 41n/an/an/an/a7.34



Novartis Institutes



Assay Description
Each well of the MBP-coated ScintiPlates held 100 ul of a solution containing 20 mM HEPES pH 7.3, 5 mM MnCl2 (WNK1 and WNK4) or 3 mM MnCl2 (WNK2 and ...


Nat Chem Biol 12: 896-898 (2016)


Article DOI: 10.1038/nchembio.2168
BindingDB Entry DOI: 10.7270/Q2ZK5FH5
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase WNK1


(Homo sapiens (Human))
BDBM50258595
PNG
(CHEMBL4065531)
PDB
MMDB

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n/an/a 60n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research, Inc. , Cambridge, Massachusetts 02139-4133, United States.

Curated by ChEMBL




J Med Chem 60: 7099-7107 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00708
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase WNK1


(Homo sapiens (Human))
BDBM50258581
PNG
(CHEMBL4070177)
PDB
MMDB

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n/an/a 95n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research, Inc. , Cambridge, Massachusetts 02139-4133, United States.

Curated by ChEMBL




J Med Chem 60: 7099-7107 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00708
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase WNK1


(Homo sapiens (Human))
BDBM50258567
PNG
(CHEMBL4060478)
PDB
MMDB

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n/an/a 106n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research, Inc. , Cambridge, Massachusetts 02139-4133, United States.

Curated by ChEMBL




J Med Chem 60: 7099-7107 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00708
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase WNK1


(Homo sapiens (Human))
BDBM50258546
PNG
(CHEMBL4087727)
PDB
MMDB

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n/an/a 162n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research, Inc. , Cambridge, Massachusetts 02139-4133, United States.

Curated by ChEMBL




J Med Chem 60: 7099-7107 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00708
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase WNK1


(Homo sapiens (Human))
BDBM207990
PNG
((2-((4-Chlorobenzyl)oxy)phenyl)(5-(2-(methylamino)...)
Show SMILES CNc1nc(cs1)-c1ccc2N(CCc2c1)C(=O)c1ccccc1OCc1ccc(Cl)cc1
Show InChI InChI=1S/C26H22ClN3O2S/c1-28-26-29-22(16-33-26)18-8-11-23-19(14-18)12-13-30(23)25(31)21-4-2-3-5-24(21)32-15-17-6-9-20(27)10-7-17/h2-11,14,16H,12-13,15H2,1H3,(H,28,29)
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n/an/a 420n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research, Inc. , Cambridge, Massachusetts 02139-4133, United States.

Curated by ChEMBL




J Med Chem 60: 7099-7107 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00708
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase WNK1


(Homo sapiens (Human))
BDBM50258599
PNG
(CHEMBL4070968)
PDB
MMDB

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n/an/a 623n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research, Inc. , Cambridge, Massachusetts 02139-4133, United States.

Curated by ChEMBL




J Med Chem 60: 7099-7107 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00708
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase WNK1


(Homo sapiens (Human))
BDBM50258568
PNG
(CHEMBL4083340)
PDB
MMDB

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n/an/a 750n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research, Inc. , Cambridge, Massachusetts 02139-4133, United States.

Curated by ChEMBL




J Med Chem 60: 7099-7107 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00708
More data for this
Ligand-Target Pair
With-No-Lysine (K) Kinase 1 (WNK1)


(Homo sapiens (Human))
BDBM203826
PNG
((R)-1-(1-(2-(4-methoxyphenyl)acetyl)pyrrolidin-3-y...)
Show SMILES COc1ccc(CC(=O)N2CCC(C2)n2cncc2C(=O)NCCc2ccccc2)cc1
Show InChI InChI=1/C25H28N4O3/c1-32-22-9-7-20(8-10-22)15-24(30)28-14-12-21(17-28)29-18-26-16-23(29)25(31)27-13-11-19-5-3-2-4-6-19/h2-10,16,18,21H,11-15,17H2,1H3,(H,27,31)
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n/an/a 856n/an/an/an/a7.325



Novartis Institutes



Assay Description
Each well of the MBP-coated ScintiPlates held 100 ul of a solution containing 20 mM HEPES pH 7.3, 5 mM MnCl2 (WNK1 and WNK4) or 3 mM MnCl2 (WNK2 and ...


Nat Chem Biol 12: 896-898 (2016)


Article DOI: 10.1038/nchembio.2168
BindingDB Entry DOI: 10.7270/Q2ZK5FH5
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase WNK1


(Homo sapiens (Human))
BDBM50258597
PNG
(CHEMBL4061509)
PDB
MMDB

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n/an/a 971n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research, Inc. , Cambridge, Massachusetts 02139-4133, United States.

Curated by ChEMBL




J Med Chem 60: 7099-7107 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00708
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase WNK1


(Homo sapiens (Human))
BDBM50258596
PNG
(CHEMBL4091817)
PDB
MMDB

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n/an/a 2.14E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research, Inc. , Cambridge, Massachusetts 02139-4133, United States.

Curated by ChEMBL




J Med Chem 60: 7099-7107 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00708
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase WNK1


(Homo sapiens (Human))
BDBM50258547
PNG
(CHEMBL4098876)
PDB
MMDB

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n/an/an/an/a 589n/an/an/an/a



Novartis Institutes for BioMedical Research, Inc. , Cambridge, Massachusetts 02139-4133, United States.

Curated by ChEMBL




J Med Chem 60: 7099-7107 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00708
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase WNK1


(Homo sapiens (Human))
BDBM50258566
PNG
(CHEMBL4088706)
PDB
MMDB

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n/an/an/an/a 352n/an/an/an/a



Novartis Institutes for BioMedical Research, Inc. , Cambridge, Massachusetts 02139-4133, United States.

Curated by ChEMBL




J Med Chem 60: 7099-7107 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00708
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase WNK1


(Homo sapiens (Human))
BDBM50258581
PNG
(CHEMBL4070177)
PDB
MMDB

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n/an/an/an/a 1.39E+3n/an/an/an/a



Novartis Institutes for BioMedical Research, Inc. , Cambridge, Massachusetts 02139-4133, United States.

Curated by ChEMBL




J Med Chem 60: 7099-7107 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00708
More data for this
Ligand-Target Pair