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Compile Data Set for Download or QSAR

Found 191 hits with Last Name = 'northfield' and Initial = 'cj'   
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 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform/[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial


(Homo sapiens (Human))
BDBM50236511
PNG
(CHEMBL3718319)
Show SMILES C[C@H]1CCc2cc(ccc2N1C(=O)c1ccc(O)cc1O)C(=O)N(C)Cc1ccc2nccnc2c1 |r|
PDB

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16n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd.

Curated by ChEMBL


Assay Description
Binding affinity towards human Dopamine receptor D2 (long) by [3H]-spiperone displacement.


J Med Chem 60: 2271-2286 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01478
BindingDB Entry DOI: 10.7270/Q2XG9TDJ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform/[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial


(Homo sapiens (Human))
BDBM50236516
PNG
(CHEMBL3731789)
Show SMILES CN(Cc1ccc2nccnc2c1)C(=O)c1ccc(cc1)N(Cc1ccccc1)C(=O)c1ccc(O)cc1O
PDB

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26n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd.

Curated by ChEMBL




J Med Chem 60: 2271-2286 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01478
BindingDB Entry DOI: 10.7270/Q2XG9TDJ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform/[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial


(Homo sapiens (Human))
BDBM50236530
PNG
(CHEMBL3727577)
Show SMILES Cc1cnc(Cl)nc1-c1ccc(cc1)N(Cc1ccc(CNC(=O)C(F)F)cc1)C(=O)c1ccc(O)cc1O
PDB

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28n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd.

Curated by ChEMBL




J Med Chem 60: 2271-2286 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01478
BindingDB Entry DOI: 10.7270/Q2XG9TDJ
More data for this
Ligand-Target Pair
Heat shock protein HSP90


(Homo sapiens (Human))
BDBM265209
PNG
(US9718793, 41j)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCOCC2)cc1C)-c1cc(Cl)c(O)cc1O |(3.1,-6.74,;2.33,-5.41,;3.1,-4.07,;2.33,-2.74,;3.1,-1.41,;.79,-2.74,;-.12,-3.99,;-1.58,-3.51,;-1.58,-1.97,;-.12,-1.49,;.28,-.01,;-.81,1.08,;-.41,2.57,;1.08,2.97,;1.48,4.46,;2.96,4.85,;4.05,3.77,;5.54,4.16,;5.94,5.65,;4.85,6.74,;3.36,6.34,;2.17,1.88,;1.77,.39,;2.86,-.7,;-2.67,-.88,;-2.27,.61,;-3.36,1.7,;-2.96,3.18,;-4.85,1.3,;-5.94,2.39,;-5.25,-.19,;-4.16,-1.28,;-4.56,-2.77,)|
PDB
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32n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd.

Curated by ChEMBL




J Med Chem 60: 2271-2286 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01478
BindingDB Entry DOI: 10.7270/Q2XG9TDJ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform/[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial


(Homo sapiens (Human))
BDBM50236519
PNG
(CHEMBL3727843)
Show SMILES Cc1cnc(Cl)nc1-c1ccc(cc1)N(Cc1ccc(CN2CCCC2)cc1)C(=O)c1ccc(O)cc1O
PDB

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37n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of [3H]WIN-35428 binding to dopamine transporter (DAT) of cynomolgus monkey caudate-putamen


J Med Chem 60: 2271-2286 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01478
BindingDB Entry DOI: 10.7270/Q2XG9TDJ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform/[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial


(Homo sapiens (Human))
BDBM50236514
PNG
(CHEMBL4100504)
Show SMILES C[C@H]1CCc2cc(ccc2N1C(=O)c1ccc(O)cc1O)-c1nc(Cl)ncc1C |r|
PDB

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37n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd.

Curated by ChEMBL




J Med Chem 60: 2271-2286 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01478
BindingDB Entry DOI: 10.7270/Q2XG9TDJ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform/[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial


(Homo sapiens (Human))
BDBM50236518
PNG
(CHEMBL3732469)
Show SMILES Cc1cnc(Cl)nc1-c1ccc(cc1)N(Cc1ccccc1)C(=O)c1ccc(O)cc1O
PDB

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67n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd.

Curated by ChEMBL




J Med Chem 60: 2271-2286 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01478
BindingDB Entry DOI: 10.7270/Q2XG9TDJ
More data for this
Ligand-Target Pair
Pyruvate dehydrogenase kinase isoenzyme 1 (PDK1)


(Homo sapiens (Human))
BDBM50236521
PNG
(CHEMBL3715843)
Show SMILES C[C@H]1CCc2cc(F)ccc2N1C(=O)c1ccc(O)cc1O |r|
PDB

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90n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd.

Curated by ChEMBL




J Med Chem 60: 2271-2286 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01478
BindingDB Entry DOI: 10.7270/Q2XG9TDJ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform/[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial


(Homo sapiens (Human))
BDBM50236512
PNG
(CHEMBL3716663)
Show SMILES C[C@H]1CCc2cc(ccc2N1C(=O)c1ccc(O)cc1O)-c1nc2ccccc2cc1C |r|
PDB

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124n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd.

Curated by ChEMBL




J Med Chem 60: 2271-2286 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01478
BindingDB Entry DOI: 10.7270/Q2XG9TDJ
More data for this
Ligand-Target Pair
Pyruvate dehydrogenase kinase isoenzyme 1 (PDK1)


(Homo sapiens (Human))
BDBM265209
PNG
(US9718793, 41j)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCOCC2)cc1C)-c1cc(Cl)c(O)cc1O |(3.1,-6.74,;2.33,-5.41,;3.1,-4.07,;2.33,-2.74,;3.1,-1.41,;.79,-2.74,;-.12,-3.99,;-1.58,-3.51,;-1.58,-1.97,;-.12,-1.49,;.28,-.01,;-.81,1.08,;-.41,2.57,;1.08,2.97,;1.48,4.46,;2.96,4.85,;4.05,3.77,;5.54,4.16,;5.94,5.65,;4.85,6.74,;3.36,6.34,;2.17,1.88,;1.77,.39,;2.86,-.7,;-2.67,-.88,;-2.27,.61,;-3.36,1.7,;-2.96,3.18,;-4.85,1.3,;-5.94,2.39,;-5.25,-.19,;-4.16,-1.28,;-4.56,-2.77,)|
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136n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd.

Curated by ChEMBL




J Med Chem 60: 2271-2286 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01478
BindingDB Entry DOI: 10.7270/Q2XG9TDJ
More data for this
Ligand-Target Pair
Pyruvate dehydrogenase kinase


(Homo sapiens (Human))
BDBM50236526
PNG
(CHEMBL4089806)
Show SMILES CN(C)C(=O)c1ccc(cc1)N(C)C(=O)c1ccc(O)cc1O
PDB

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150n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd.

Curated by ChEMBL




J Med Chem 60: 2271-2286 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01478
BindingDB Entry DOI: 10.7270/Q2XG9TDJ
More data for this
Ligand-Target Pair
Heat shock protein HSP90


(Homo sapiens (Human))
BDBM50236525
PNG
(CHEMBL4097485)
Show SMILES CN(C(=O)c1ccc(O)cc1O)c1ccc(cc1)C(=O)N1CC(Oc2ccccc12)C(O)=O
PDB
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184n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd.

Curated by ChEMBL




J Med Chem 60: 2271-2286 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01478
BindingDB Entry DOI: 10.7270/Q2XG9TDJ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform/[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial


(Homo sapiens (Human))
BDBM50236523
PNG
(CHEMBL3714988)
Show SMILES CC1CCc2cc(F)ccc2N1C(=O)c1ccc(O)cc1O
PDB

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200n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of [3H]WIN-35428 binding to dopamine transporter (DAT) of cynomolgus monkey caudate-putamen


J Med Chem 60: 2271-2286 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01478
BindingDB Entry DOI: 10.7270/Q2XG9TDJ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform/[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial


(Homo sapiens (Human))
BDBM50236517
PNG
(CHEMBL3732579)
Show SMILES COc1ccc(CN(C)C(=O)c2ccc(cc2)N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1
PDB

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241n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd.

Curated by ChEMBL




J Med Chem 60: 2271-2286 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01478
BindingDB Entry DOI: 10.7270/Q2XG9TDJ
More data for this
Ligand-Target Pair
Pyruvate dehydrogenase kinase isoenzyme 1 (PDK1)


(Homo sapiens (Human))
BDBM50236525
PNG
(CHEMBL4097485)
Show SMILES CN(C(=O)c1ccc(O)cc1O)c1ccc(cc1)C(=O)N1CC(Oc2ccccc12)C(O)=O
PDB

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260n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd.

Curated by ChEMBL




J Med Chem 60: 2271-2286 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01478
BindingDB Entry DOI: 10.7270/Q2XG9TDJ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform/[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial


(Homo sapiens (Human))
BDBM50236515
PNG
(CHEMBL3717621)
Show SMILES C[C@H]1CCc2cc(ccc2N1C(=O)c1ccc(O)cc1O)-c1nc(Cl)nc2ccsc12 |r|
PDB

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467n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd.

Curated by ChEMBL




J Med Chem 60: 2271-2286 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01478
BindingDB Entry DOI: 10.7270/Q2XG9TDJ
More data for this
Ligand-Target Pair
Pyruvate dehydrogenase kinase 3 (PDK3)


(Homo sapiens (Human))
BDBM50236522
PNG
(CHEMBL4061698)
Show SMILES COc1ccc(cc1)N(C)C(=O)c1ccc(O)cc1O
PDB

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550n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd.

Curated by ChEMBL




J Med Chem 60: 2271-2286 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01478
BindingDB Entry DOI: 10.7270/Q2XG9TDJ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform/[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial


(Homo sapiens (Human))
BDBM50236513
PNG
(CHEMBL3715902)
Show SMILES C[C@H]1CCc2cc(ccc2N1C(=O)c1ccc(O)cc1O)-c1nc(Cl)nc2[nH]ccc12 |r|
PDB

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640n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd.

Curated by ChEMBL




J Med Chem 60: 2271-2286 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01478
BindingDB Entry DOI: 10.7270/Q2XG9TDJ
More data for this
Ligand-Target Pair
Pyruvate dehydrogenase kinase isoenzyme 1 (PDK1)


(Homo sapiens (Human))
BDBM50236529
PNG
(CHEMBL3730154)
Show SMILES Oc1ccc(C(=O)N(Cc2ccccc2)c2ccccc2)c(O)c1
PDB

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980n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd.

Curated by ChEMBL




J Med Chem 60: 2271-2286 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01478
BindingDB Entry DOI: 10.7270/Q2XG9TDJ
More data for this
Ligand-Target Pair
Heat shock protein HSP90


(Homo sapiens (Human))
BDBM50236516
PNG
(CHEMBL3731789)
Show SMILES CN(Cc1ccc2nccnc2c1)C(=O)c1ccc(cc1)N(Cc1ccccc1)C(=O)c1ccc(O)cc1O
PDB
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1.02E+3n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd.

Curated by ChEMBL




J Med Chem 60: 2271-2286 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01478
BindingDB Entry DOI: 10.7270/Q2XG9TDJ
More data for this
Ligand-Target Pair
Pyruvate dehydrogenase kinase


(Homo sapiens (Human))
BDBM50236522
PNG
(CHEMBL4061698)
Show SMILES COc1ccc(cc1)N(C)C(=O)c1ccc(O)cc1O
PDB

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1.07E+3n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd.

Curated by ChEMBL




J Med Chem 60: 2271-2286 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01478
BindingDB Entry DOI: 10.7270/Q2XG9TDJ
More data for this
Ligand-Target Pair
Pyruvate dehydrogenase kinase isoenzyme 1 (PDK1)


(Homo sapiens (Human))
BDBM50236524
PNG
(CHEMBL3718004)
Show SMILES C[C@@H]1CCc2cc(F)ccc2N1C(=O)c1ccc(O)cc1O |r|
PDB

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1.17E+3n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd.

Curated by ChEMBL




J Med Chem 60: 2271-2286 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01478
BindingDB Entry DOI: 10.7270/Q2XG9TDJ
More data for this
Ligand-Target Pair
Heat shock protein HSP90


(Homo sapiens (Human))
BDBM50236526
PNG
(CHEMBL4089806)
Show SMILES CN(C)C(=O)c1ccc(cc1)N(C)C(=O)c1ccc(O)cc1O
PDB
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1.23E+3n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd.

Curated by ChEMBL




J Med Chem 60: 2271-2286 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01478
BindingDB Entry DOI: 10.7270/Q2XG9TDJ
More data for this
Ligand-Target Pair
Pyruvate dehydrogenase kinase 4 (PDK4)


(Homo sapiens (Human))
BDBM50236522
PNG
(CHEMBL4061698)
Show SMILES COc1ccc(cc1)N(C)C(=O)c1ccc(O)cc1O
PDB

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1.27E+3n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd.

Curated by ChEMBL




J Med Chem 60: 2271-2286 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01478
BindingDB Entry DOI: 10.7270/Q2XG9TDJ
More data for this
Ligand-Target Pair
Pyruvate dehydrogenase kinase


(Homo sapiens (Human))
BDBM50236532
PNG
(CHEMBL4093486)
Show SMILES CCN(CC)CCN(C(=O)c1ccc(O)cc1O)c1ccc(OC)cc1
PDB

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1.33E+3n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd.

Curated by ChEMBL


Assay Description
Binding affinity towards human Dopamine receptor D2 (short) by [3H]-spiperone displacement.


J Med Chem 60: 2271-2286 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01478
BindingDB Entry DOI: 10.7270/Q2XG9TDJ
More data for this
Ligand-Target Pair
Heat shock protein HSP90


(Homo sapiens (Human))
BDBM50236522
PNG
(CHEMBL4061698)
Show SMILES COc1ccc(cc1)N(C)C(=O)c1ccc(O)cc1O
PDB
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1.38E+3n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of [3H]WIN-35428 binding to dopamine transporter (DAT) of cynomolgus monkey caudate-putamen


J Med Chem 60: 2271-2286 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01478
BindingDB Entry DOI: 10.7270/Q2XG9TDJ
More data for this
Ligand-Target Pair
Heat shock protein HSP90


(Homo sapiens (Human))
BDBM50236515
PNG
(CHEMBL3717621)
Show SMILES C[C@H]1CCc2cc(ccc2N1C(=O)c1ccc(O)cc1O)-c1nc(Cl)nc2ccsc12 |r|
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1.78E+3n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd.

Curated by ChEMBL




J Med Chem 60: 2271-2286 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01478
BindingDB Entry DOI: 10.7270/Q2XG9TDJ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform/[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial


(Homo sapiens (Human))
BDBM50236522
PNG
(CHEMBL4061698)
Show SMILES COc1ccc(cc1)N(C)C(=O)c1ccc(O)cc1O
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1.93E+3n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd.

Curated by ChEMBL




J Med Chem 60: 2271-2286 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01478
BindingDB Entry DOI: 10.7270/Q2XG9TDJ
More data for this
Ligand-Target Pair
Heat shock protein HSP90


(Homo sapiens (Human))
BDBM50236514
PNG
(CHEMBL4100504)
Show SMILES C[C@H]1CCc2cc(ccc2N1C(=O)c1ccc(O)cc1O)-c1nc(Cl)ncc1C |r|
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1.98E+3n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd.

Curated by ChEMBL




J Med Chem 60: 2271-2286 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01478
BindingDB Entry DOI: 10.7270/Q2XG9TDJ
More data for this
Ligand-Target Pair
Pyruvate dehydrogenase kinase


(Homo sapiens (Human))
BDBM50236528
PNG
(CHEMBL4072775)
Show SMILES CCNC(=O)CN(C(=O)c1ccc(O)cc1O)c1ccc(OC)cc1
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2.17E+3n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd.

Curated by ChEMBL




J Med Chem 60: 2271-2286 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01478
BindingDB Entry DOI: 10.7270/Q2XG9TDJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP90


(Homo sapiens (Human))
BDBM50236511
PNG
(CHEMBL3718319)
Show SMILES C[C@H]1CCc2cc(ccc2N1C(=O)c1ccc(O)cc1O)C(=O)N(C)Cc1ccc2nccnc2c1 |r|
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2.51E+3n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd.

Curated by ChEMBL




J Med Chem 60: 2271-2286 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01478
BindingDB Entry DOI: 10.7270/Q2XG9TDJ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50236519
PNG
(CHEMBL3727843)
Show SMILES Cc1cnc(Cl)nc1-c1ccc(cc1)N(Cc1ccc(CN2CCCC2)cc1)C(=O)c1ccc(O)cc1O
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3.21E+3n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd.

Curated by ChEMBL




J Med Chem 60: 2271-2286 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01478
BindingDB Entry DOI: 10.7270/Q2XG9TDJ
More data for this
Ligand-Target Pair
Heat shock protein HSP90


(Homo sapiens (Human))
BDBM50236521
PNG
(CHEMBL3715843)
Show SMILES C[C@H]1CCc2cc(F)ccc2N1C(=O)c1ccc(O)cc1O |r|
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3.48E+3n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd.

Curated by ChEMBL




J Med Chem 60: 2271-2286 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01478
BindingDB Entry DOI: 10.7270/Q2XG9TDJ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50236518
PNG
(CHEMBL3732469)
Show SMILES Cc1cnc(Cl)nc1-c1ccc(cc1)N(Cc1ccccc1)C(=O)c1ccc(O)cc1O
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6.55E+3n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd.

Curated by ChEMBL


Assay Description
Activity was evaluated in human mu opioid receptors transfected with CHO cells by [35S]GTP-gamma-S, assay


J Med Chem 60: 2271-2286 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01478
BindingDB Entry DOI: 10.7270/Q2XG9TDJ
More data for this
Ligand-Target Pair
Heat shock protein HSP90


(Homo sapiens (Human))
BDBM50236523
PNG
(CHEMBL3714988)
Show SMILES CC1CCc2cc(F)ccc2N1C(=O)c1ccc(O)cc1O
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9.15E+3n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd.

Curated by ChEMBL




J Med Chem 60: 2271-2286 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01478
BindingDB Entry DOI: 10.7270/Q2XG9TDJ
More data for this
Ligand-Target Pair
Heat shock protein HSP90


(Homo sapiens (Human))
BDBM50236512
PNG
(CHEMBL3716663)
Show SMILES C[C@H]1CCc2cc(ccc2N1C(=O)c1ccc(O)cc1O)-c1nc2ccccc2cc1C |r|
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1.06E+4n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd.

Curated by ChEMBL




J Med Chem 60: 2271-2286 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01478
BindingDB Entry DOI: 10.7270/Q2XG9TDJ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50236517
PNG
(CHEMBL3732579)
Show SMILES COc1ccc(CN(C)C(=O)c2ccc(cc2)N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1
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>5.00E+4n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd.

Curated by ChEMBL




J Med Chem 60: 2271-2286 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01478
BindingDB Entry DOI: 10.7270/Q2XG9TDJ
More data for this
Ligand-Target Pair
Heat shock protein HSP90


(Homo sapiens (Human))
BDBM50236513
PNG
(CHEMBL3715902)
Show SMILES C[C@H]1CCc2cc(ccc2N1C(=O)c1ccc(O)cc1O)-c1nc(Cl)nc2[nH]ccc12 |r|
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>5.00E+4n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd.

Curated by ChEMBL




J Med Chem 60: 2271-2286 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01478
BindingDB Entry DOI: 10.7270/Q2XG9TDJ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50236520
PNG
(CHEMBL3717438)
Show SMILES Cc1cnc(Cl)nc1-c1ccc2N([C@H](CCc2c1)c1cccnc1)C(=O)c1ccc(O)cc1O |r|
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>5.00E+4n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd.

Curated by ChEMBL




J Med Chem 60: 2271-2286 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01478
BindingDB Entry DOI: 10.7270/Q2XG9TDJ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50236530
PNG
(CHEMBL3727577)
Show SMILES Cc1cnc(Cl)nc1-c1ccc(cc1)N(Cc1ccc(CNC(=O)C(F)F)cc1)C(=O)c1ccc(O)cc1O
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>1.00E+5n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd.

Curated by ChEMBL




J Med Chem 60: 2271-2286 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01478
BindingDB Entry DOI: 10.7270/Q2XG9TDJ
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM20927
PNG
(4-{4-[(diethylamino)methyl]phenyl}-5-[2,4-dihydrox...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN(CC)CC)cc1)-c1cc(C(C)C)c(O)cc1O
Show InChI InChI=1S/C26H33N3O4/c1-6-27-26(32)24-23(18-11-9-17(10-12-18)15-29(7-2)8-3)25(33-28-24)20-13-19(16(4)5)21(30)14-22(20)31/h9-14,16,30-31H,6-8,15H2,1-5H3,(H,27,32)
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n/an/a 6n/a 6n/an/an/an/a



Vernalis (R&D) Ltd



Assay Description
The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...


J Med Chem 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM20928
PNG
(5-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-N-ethyl-4-...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCCCC2)cc1)-c1cc(C(C)C)c(O)cc1O
Show InChI InChI=1S/C27H33N3O4/c1-4-28-27(33)25-24(19-10-8-18(9-11-19)16-30-12-6-5-7-13-30)26(34-29-25)21-14-20(17(2)3)22(31)15-23(21)32/h8-11,14-15,17,31-32H,4-7,12-13,16H2,1-3H3,(H,28,33)
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n/an/a 6n/a 40n/an/an/an/a



Vernalis (R&D) Ltd



Assay Description
The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...


J Med Chem 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM20924
PNG
(5-(5-tert-butyl-2,4-dihydroxyphenyl)-N-ethyl-4-[4-...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCOCC2)cc1)-c1cc(c(O)cc1O)C(C)(C)C
Show InChI InChI=1S/C27H33N3O5/c1-5-28-26(33)24-23(18-8-6-17(7-9-18)16-30-10-12-34-13-11-30)25(35-29-24)19-14-20(27(2,3)4)22(32)15-21(19)31/h6-9,14-15,31-32H,5,10-13,16H2,1-4H3,(H,28,33)
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n/an/a 8n/a 70n/an/an/an/a



Vernalis (R&D) Ltd



Assay Description
The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...


J Med Chem 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM20925
PNG
(5-(5-tert-butyl-2,4-dihydroxyphenyl)-N-ethyl-4-[4-...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCCCC2)cc1)-c1cc(c(O)cc1O)C(C)(C)C
Show InChI InChI=1S/C28H35N3O4/c1-5-29-27(34)25-24(19-11-9-18(10-12-19)17-31-13-7-6-8-14-31)26(35-30-25)20-15-21(28(2,3)4)23(33)16-22(20)32/h9-12,15-16,32-33H,5-8,13-14,17H2,1-4H3,(H,29,34)
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n/an/a 11n/a 65n/an/an/an/a



Vernalis (R&D) Ltd



Assay Description
The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...


J Med Chem 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM20914
PNG
(4-{4-[(diethylamino)methyl]phenyl}-N-ethyl-5-(5-et...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN(CC)CC)cc1)-c1cc(CC)c(O)cc1O
Show InChI InChI=1S/C25H31N3O4/c1-5-17-13-19(21(30)14-20(17)29)24-22(23(27-32-24)25(31)26-6-2)18-11-9-16(10-12-18)15-28(7-3)8-4/h9-14,29-30H,5-8,15H2,1-4H3,(H,26,31)
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n/an/a 13n/a 41n/an/an/an/a



Vernalis (R&D) Ltd



Assay Description
The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...


J Med Chem 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM20901
PNG
(5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(4-{[(2...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CNCCS(C)(=O)=O)cc1)-c1cc(Cl)c(O)cc1O
Show InChI InChI=1S/C22H24ClN3O6S/c1-3-25-22(29)20-19(21(32-26-20)15-10-16(23)18(28)11-17(15)27)14-6-4-13(5-7-14)12-24-8-9-33(2,30)31/h4-7,10-11,24,27-28H,3,8-9,12H2,1-2H3,(H,25,29)
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n/an/a 14n/a 1.98E+3n/an/a7.422



Vernalis (R&D) Ltd



Assay Description
The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...


J Med Chem 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM20921
PNG
(5-[2,4-dihydroxy-5-(2-methylphenyl)phenyl]-N-ethyl...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCCCC2)cc1)-c1cc(c(O)cc1O)-c1ccccc1C
Show InChI InChI=1S/C31H33N3O4/c1-3-32-31(37)29-28(22-13-11-21(12-14-22)19-34-15-7-4-8-16-34)30(38-33-29)25-17-24(26(35)18-27(25)36)23-10-6-5-9-20(23)2/h5-6,9-14,17-18,35-36H,3-4,7-8,15-16,19H2,1-2H3,(H,32,37)
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n/an/a 14n/a 114n/an/an/an/a



Vernalis (R&D) Ltd



Assay Description
The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...


J Med Chem 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM20919
PNG
(5-(2,4-dihydroxy-5-phenylphenyl)-N-ethyl-4-[4-(pip...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCCCC2)cc1)-c1cc(c(O)cc1O)-c1ccccc1
Show InChI InChI=1S/C30H31N3O4/c1-2-31-30(36)28-27(22-13-11-20(12-14-22)19-33-15-7-4-8-16-33)29(37-32-28)24-17-23(25(34)18-26(24)35)21-9-5-3-6-10-21/h3,5-6,9-14,17-18,34-35H,2,4,7-8,15-16,19H2,1H3,(H,31,36)
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n/an/a 14n/a 86n/an/an/an/a



Vernalis (R&D) Ltd



Assay Description
The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...


J Med Chem 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM20930
PNG
(Isoxazole, 70 | N-ethyl-5-(5-ethyl-2-hydroxy-4-met...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCOCC2)cc1)-c1cc(CC)c(OC)cc1O
Show InChI InChI=1S/C26H31N3O5/c1-4-18-14-20(21(30)15-22(18)32-3)25-23(24(28-34-25)26(31)27-5-2)19-8-6-17(7-9-19)16-29-10-12-33-13-11-29/h6-9,14-15,30H,4-5,10-13,16H2,1-3H3,(H,27,31)
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n/an/a 15n/a 80n/an/an/an/a



Vernalis (R&D) Ltd



Assay Description
The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...


J Med Chem 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform/[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial


(Homo sapiens (Human))
BDBM50236520
PNG
(CHEMBL3717438)
Show SMILES Cc1cnc(Cl)nc1-c1ccc2N([C@H](CCc2c1)c1cccnc1)C(=O)c1ccc(O)cc1O |r|
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 15n/an/an/an/an/an/a



Vernalis (R&D) Ltd.

Curated by ChEMBL




J Med Chem 60: 2271-2286 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01478
BindingDB Entry DOI: 10.7270/Q2XG9TDJ
More data for this
Ligand-Target Pair
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