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Compile Data Set for Download or QSAR

Found 146 hits with Last Name = 'saabye' and Initial = 'm'   
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
Sphingosine kinase 1 (SPHK1)


(Homo sapiens (Human))
BDBM50237435
PNG
(CHEMBL4066270)
Show SMILES OC[C@H]1CCCN1Cc1ccc(COc2cccc(c2)C2CCCCC2)cc1 |r|
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n/an/a 0.0300n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human progesterone receptor


J Med Chem 60: 2562-2572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00070
BindingDB Entry DOI: 10.7270/Q27P91PG
More data for this
Ligand-Target Pair
Sphingosine kinase 1 (SPHK1)


(Homo sapiens (Human))
BDBM50237417
PNG
(CHEMBL4077280)
Show SMILES Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CN3CC[C@H](O)C3)cc2)c1 |r|
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n/an/a 0.0300n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 2562-2572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00070
BindingDB Entry DOI: 10.7270/Q27P91PG
More data for this
Ligand-Target Pair
Sphingosine kinase 1 (SPHK1)


(Homo sapiens (Human))
BDBM50237418
PNG
(CHEMBL4061789)
Show SMILES Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CN3C[C@@H](O)[C@H](O)C3)cc2)c1 |r|
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n/an/a 0.170n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 2562-2572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00070
BindingDB Entry DOI: 10.7270/Q27P91PG
More data for this
Ligand-Target Pair
Sphingosine kinase 1 (SPHK1)


(Homo sapiens (Human))
BDBM50237420
PNG
(CHEMBL4090361)
Show SMILES OC[C@H]1CCCN1Cc1ccc(COc2cccc(CS(=O)(=O)c3ccccc3)c2)cc1 |r|
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n/an/a 0.300n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 2562-2572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00070
BindingDB Entry DOI: 10.7270/Q27P91PG
More data for this
Ligand-Target Pair
Sphingosine kinase 1 (SPHK1)


(Homo sapiens (Human))
BDBM50237422
PNG
(CHEMBL4086094)
Show SMILES CC(C)c1cccc(OCc2ccc(CN3CCC[C@@H]3CO)cc2)c1 |r|
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n/an/a 0.600n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 2562-2572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00070
BindingDB Entry DOI: 10.7270/Q27P91PG
More data for this
Ligand-Target Pair
Sphingosine kinase 1 (SPHK1)


(Homo sapiens (Human))
BDBM50237435
PNG
(CHEMBL4066270)
Show SMILES OC[C@H]1CCCN1Cc1ccc(COc2cccc(c2)C2CCCCC2)cc1 |r|
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n/an/a 0.700n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity at human progesterone receptor.


J Med Chem 60: 2562-2572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00070
BindingDB Entry DOI: 10.7270/Q27P91PG
More data for this
Ligand-Target Pair
Sphingosine kinase 1 (SPHK1)


(Homo sapiens (Human))
BDBM50041978
PNG
(CHEMBL3134157)
Show SMILES Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CN3CCC[C@@H]3CO)cc2)c1 |r|
Show InChI InChI=1/C27H31NO4S/c1-21-14-24(20-33(30,31)27-7-3-2-4-8-27)16-26(15-21)32-19-23-11-9-22(10-12-23)17-28-13-5-6-25(28)18-29/h2-4,7-12,14-16,25,29H,5-6,13,17-20H2,1H3/t25-/s2
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n/an/a 0.800n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 2562-2572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00070
BindingDB Entry DOI: 10.7270/Q27P91PG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sphingosine kinase 1 (SPHK1)


(Homo sapiens (Human))
BDBM50237422
PNG
(CHEMBL4086094)
Show SMILES CC(C)c1cccc(OCc2ccc(CN3CCC[C@@H]3CO)cc2)c1 |r|
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n/an/a 0.800n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 2562-2572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00070
BindingDB Entry DOI: 10.7270/Q27P91PG
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50347099
PNG
(CHEMBL1797202)
Show SMILES Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1c(Cl)cccc1Cl |(3.97,-20.05,;2.63,-20.81,;1.31,-20.04,;-.02,-20.81,;-1.36,-20.05,;-2.69,-20.82,;-4.03,-20.06,;-5.35,-20.83,;-6.68,-20.07,;-6.69,-18.52,;-8.03,-17.76,;-5.36,-17.75,;-4.02,-18.52,;-2.69,-17.75,;-.02,-22.35,;-1.36,-23.13,;1.31,-23.12,;1.31,-24.66,;2.63,-22.35,;3.97,-23.13,;5.29,-22.36,;5.29,-20.82,;6.62,-23.12,;6.63,-24.67,;5.29,-25.44,;3.96,-24.67,;2.62,-25.43,)|
Show InChI InChI=1S/C19H12BrCl2F2NO2/c1-10-7-16(27-9-11-5-6-12(23)8-15(11)24)17(20)19(26)25(10)18-13(21)3-2-4-14(18)22/h2-8H,9H2,1H3
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of p38alpha assessed as phosphorylation of fluorescently-labelled MK2 using Hsp27 peptide as substrate after 60 mins by fluorescence assay


Bioorg Med Chem Lett 21: 4059-65 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.120
BindingDB Entry DOI: 10.7270/Q25Q4WFH
More data for this
Ligand-Target Pair
Sphingosine kinase 1 (SPHK1)


(Homo sapiens (Human))
BDBM50237431
PNG
(CHEMBL4063424)
Show SMILES Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CN3C[C@H](O)[C@H](O)C3)cc2)c1 |r|
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n/an/a 1n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 2562-2572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00070
BindingDB Entry DOI: 10.7270/Q27P91PG
More data for this
Ligand-Target Pair
Sphingosine kinase 1 (SPHK1)


(Homo sapiens (Human))
BDBM50237435
PNG
(CHEMBL4066270)
Show SMILES OC[C@H]1CCCN1Cc1ccc(COc2cccc(c2)C2CCCCC2)cc1 |r|
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n/an/a 1.5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 2562-2572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00070
BindingDB Entry DOI: 10.7270/Q27P91PG
More data for this
Ligand-Target Pair
Sphingosine kinase 1 (SPHK1)


(Homo sapiens (Human))
BDBM50237421
PNG
(CHEMBL4069327)
Show SMILES OC[C@H]1CCCN1Cc1ccc(COc2cccc(CS(=O)(=O)C3CC3)c2)cc1 |r|
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n/an/a 1.70n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 2562-2572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00070
BindingDB Entry DOI: 10.7270/Q27P91PG
More data for this
Ligand-Target Pair
Sphingosine kinase 1 (SPHK1)


(Homo sapiens (Human))
BDBM50237435
PNG
(CHEMBL4066270)
Show SMILES OC[C@H]1CCCN1Cc1ccc(COc2cccc(c2)C2CCCCC2)cc1 |r|
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n/an/a<1.70n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 2562-2572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00070
BindingDB Entry DOI: 10.7270/Q27P91PG
More data for this
Ligand-Target Pair
Sphingosine kinase types 2 (SphK2)


(Homo sapiens (Human))
BDBM50237422
PNG
(CHEMBL4086094)
Show SMILES CC(C)c1cccc(OCc2ccc(CN3CCC[C@@H]3CO)cc2)c1 |r|
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n/an/a<1.70n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 2562-2572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00070
BindingDB Entry DOI: 10.7270/Q27P91PG
More data for this
Ligand-Target Pair
Sphingosine kinase types 2 (SphK2)


(Homo sapiens (Human))
BDBM50237435
PNG
(CHEMBL4066270)
Show SMILES OC[C@H]1CCCN1Cc1ccc(COc2cccc(c2)C2CCCCC2)cc1 |r|
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n/an/a<1.70n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 2562-2572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00070
BindingDB Entry DOI: 10.7270/Q27P91PG
More data for this
Ligand-Target Pair
Sphingosine kinase 1 (SPHK1)


(Homo sapiens (Human))
BDBM50237423
PNG
(CHEMBL4104017)
Show SMILES Cc1nc(no1)-c1cccc(OCc2ccc(CN3CCC[C@@H]3CO)cc2)c1 |r|
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n/an/a 1.70n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 2562-2572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00070
BindingDB Entry DOI: 10.7270/Q27P91PG
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50347929
PNG
(CHEMBL1802632)
Show SMILES Cc1ccc(cc1-n1c(C)cc(OCc2ccc(F)cc2F)c(Br)c1=O)C(N)=O |(3.55,-6.94,;3.56,-8.48,;4.89,-9.25,;4.9,-10.79,;3.56,-11.57,;2.23,-10.8,;2.24,-9.26,;.9,-8.49,;.9,-6.94,;2.23,-6.16,;-.44,-6.17,;-1.77,-6.95,;-3.1,-6.18,;-4.44,-6.95,;-5.77,-6.18,;-7.09,-6.95,;-8.43,-6.18,;-8.43,-4.64,;-9.77,-3.87,;-7.1,-3.87,;-5.76,-4.64,;-4.43,-3.87,;-1.77,-8.49,;-3.1,-9.26,;-.44,-9.26,;-.44,-10.8,;3.56,-13.11,;4.9,-13.87,;2.23,-13.88,)|
Show InChI InChI=1S/C21H17BrF2N2O3/c1-11-3-4-13(20(25)27)8-17(11)26-12(2)7-18(19(22)21(26)28)29-10-14-5-6-15(23)9-16(14)24/h3-9H,10H2,1-2H3,(H2,25,27)
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of p38alpha assessed as phosphorylation FITC-labeled Hsp27 after 60 mins by fluorescence based cascade assay


Bioorg Med Chem Lett 21: 4066-71 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.121
BindingDB Entry DOI: 10.7270/Q2SB46R2
More data for this
Ligand-Target Pair
Sphingosine kinase 1 (SPHK1)


(Homo sapiens (Human))
BDBM50237418
PNG
(CHEMBL4061789)
Show SMILES Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CN3C[C@@H](O)[C@H](O)C3)cc2)c1 |r|
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n/an/a 2n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 2562-2572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00070
BindingDB Entry DOI: 10.7270/Q27P91PG
More data for this
Ligand-Target Pair
Sphingosine kinase 1 (SPHK1)


(Homo sapiens (Human))
BDBM50041978
PNG
(CHEMBL3134157)
Show SMILES Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CN3CCC[C@@H]3CO)cc2)c1 |r|
Show InChI InChI=1/C27H31NO4S/c1-21-14-24(20-33(30,31)27-7-3-2-4-8-27)16-26(15-21)32-19-23-11-9-22(10-12-23)17-28-13-5-6-25(28)18-29/h2-4,7-12,14-16,25,29H,5-6,13,17-20H2,1H3/t25-/s2
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Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 2562-2572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00070
BindingDB Entry DOI: 10.7270/Q27P91PG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50347100
PNG
(CHEMBL1797203)
Show SMILES Cc1cccc(C)c1-n1c(C)cc(OCc2ccc(F)cc2F)c(Br)c1=O |(29.24,-20.12,;29.24,-21.66,;30.57,-22.42,;30.57,-23.97,;29.24,-24.74,;27.91,-23.97,;26.57,-24.73,;27.92,-22.43,;26.58,-21.65,;26.58,-20.11,;27.92,-19.35,;25.25,-19.34,;23.92,-20.11,;22.59,-19.35,;21.26,-20.12,;19.92,-19.36,;18.6,-20.13,;17.27,-19.37,;17.26,-17.82,;15.92,-17.06,;18.59,-17.05,;19.92,-17.82,;21.26,-17.05,;23.92,-21.65,;22.59,-22.43,;25.25,-22.42,;25.25,-23.96,)|
Show InChI InChI=1S/C21H18BrF2NO2/c1-12-5-4-6-13(2)20(12)25-14(3)9-18(19(22)21(25)26)27-11-15-7-8-16(23)10-17(15)24/h4-10H,11H2,1-3H3
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of p38alpha assessed as phosphorylation of fluorescently-labelled MK2 using Hsp27 peptide as substrate after 60 mins by fluorescence assay


Bioorg Med Chem Lett 21: 4059-65 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.120
BindingDB Entry DOI: 10.7270/Q25Q4WFH
More data for this
Ligand-Target Pair
Sphingosine kinase 1 (SPHK1)


(Homo sapiens (Human))
BDBM50237418
PNG
(CHEMBL4061789)
Show SMILES Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CN3C[C@@H](O)[C@H](O)C3)cc2)c1 |r|
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n/an/a 2n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 2562-2572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00070
BindingDB Entry DOI: 10.7270/Q27P91PG
More data for this
Ligand-Target Pair
Sphingosine kinase 1 (SPHK1)


(Homo sapiens (Human))
BDBM50237420
PNG
(CHEMBL4090361)
Show SMILES OC[C@H]1CCCN1Cc1ccc(COc2cccc(CS(=O)(=O)c3ccccc3)c2)cc1 |r|
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n/an/a 2n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 2562-2572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00070
BindingDB Entry DOI: 10.7270/Q27P91PG
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50314073
PNG
(3-(3-bromo-4-(2,4-difluorobenzyloxy)-6-methyl-2-ox...)
Show SMILES CNC(=O)c1ccc(C)c(c1)-n1c(C)cc(OCc2ccc(F)cc2F)c(Br)c1=O |(29.32,-4.45,;29.32,-2.91,;27.99,-2.14,;26.65,-2.91,;27.99,-.6,;29.32,.17,;29.31,1.72,;27.98,2.48,;27.97,4.02,;26.66,1.71,;26.65,.17,;25.32,2.48,;25.32,4.03,;26.65,4.8,;23.98,4.79,;22.65,4.02,;21.32,4.79,;19.99,4.02,;18.65,4.79,;18.65,6.33,;17.32,7.1,;16,6.33,;14.66,7.1,;15.99,4.78,;17.32,4.02,;17.33,2.48,;22.65,2.48,;21.32,1.71,;23.99,1.71,;23.99,.17,)|
Show InChI InChI=1S/C22H19BrF2N2O3/c1-12-4-5-14(21(28)26-3)9-18(12)27-13(2)8-19(20(23)22(27)29)30-11-15-6-7-16(24)10-17(15)25/h4-10H,11H2,1-3H3,(H,26,28)
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n/an/a 2.30n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of p38alpha assessed as phosphorylation FITC-labeled Hsp27 after 60 mins by fluorescence based cascade assay


Bioorg Med Chem Lett 21: 4066-71 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.121
BindingDB Entry DOI: 10.7270/Q2SB46R2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sphingosine kinase 1 (SPHK1)


(Homo sapiens (Human))
BDBM50237420
PNG
(CHEMBL4090361)
Show SMILES OC[C@H]1CCCN1Cc1ccc(COc2cccc(CS(=O)(=O)c3ccccc3)c2)cc1 |r|
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n/an/a 2.40n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 2562-2572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00070
BindingDB Entry DOI: 10.7270/Q27P91PG
More data for this
Ligand-Target Pair
Sphingosine kinase types 2 (SphK2)


(Homo sapiens (Human))
BDBM50237423
PNG
(CHEMBL4104017)
Show SMILES Cc1nc(no1)-c1cccc(OCc2ccc(CN3CCC[C@@H]3CO)cc2)c1 |r|
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n/an/a 2.40n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 2562-2572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00070
BindingDB Entry DOI: 10.7270/Q27P91PG
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50314073
PNG
(3-(3-bromo-4-(2,4-difluorobenzyloxy)-6-methyl-2-ox...)
Show SMILES CNC(=O)c1ccc(C)c(c1)-n1c(C)cc(OCc2ccc(F)cc2F)c(Br)c1=O |(29.32,-4.45,;29.32,-2.91,;27.99,-2.14,;26.65,-2.91,;27.99,-.6,;29.32,.17,;29.31,1.72,;27.98,2.48,;27.97,4.02,;26.66,1.71,;26.65,.17,;25.32,2.48,;25.32,4.03,;26.65,4.8,;23.98,4.79,;22.65,4.02,;21.32,4.79,;19.99,4.02,;18.65,4.79,;18.65,6.33,;17.32,7.1,;16,6.33,;14.66,7.1,;15.99,4.78,;17.32,4.02,;17.33,2.48,;22.65,2.48,;21.32,1.71,;23.99,1.71,;23.99,.17,)|
Show InChI InChI=1S/C22H19BrF2N2O3/c1-12-4-5-14(21(28)26-3)9-18(12)27-13(2)8-19(20(23)22(27)29)30-11-15-6-7-16(24)10-17(15)25/h4-10H,11H2,1-3H3,(H,26,28)
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n/an/a 2.5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of p38alpha assessed as phosphorylation FITC-labeled Hsp27 after 60 mins by fluorescence based cascade assay


Bioorg Med Chem Lett 21: 4066-71 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.121
BindingDB Entry DOI: 10.7270/Q2SB46R2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sphingosine kinase 1 (SPHK1)


(Homo sapiens (Human))
BDBM50237417
PNG
(CHEMBL4077280)
Show SMILES Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CN3CC[C@H](O)C3)cc2)c1 |r|
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n/an/a 2.60n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 2562-2572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00070
BindingDB Entry DOI: 10.7270/Q27P91PG
More data for this
Ligand-Target Pair
Sphingosine kinase 1 (SPHK1)


(Homo sapiens (Human))
BDBM50041978
PNG
(CHEMBL3134157)
Show SMILES Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CN3CCC[C@@H]3CO)cc2)c1 |r|
Show InChI InChI=1/C27H31NO4S/c1-21-14-24(20-33(30,31)27-7-3-2-4-8-27)16-26(15-21)32-19-23-11-9-22(10-12-23)17-28-13-5-6-25(28)18-29/h2-4,7-12,14-16,25,29H,5-6,13,17-20H2,1H3/t25-/s2
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n/an/a 2.70n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Effective concentration for human progesterone receptor in T47D human breast cancer cell


J Med Chem 60: 2562-2572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00070
BindingDB Entry DOI: 10.7270/Q27P91PG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sphingosine kinase 1 (SPHK1)


(Homo sapiens (Human))
BDBM50237417
PNG
(CHEMBL4077280)
Show SMILES Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CN3CC[C@H](O)C3)cc2)c1 |r|
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n/an/a 3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 2562-2572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00070
BindingDB Entry DOI: 10.7270/Q27P91PG
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50347938
PNG
(CHEMBL1802637)
Show SMILES CNC(=O)c1ccc(Cl)c(c1)-n1c(C)cc(OCc2ccc(F)cc2F)c(Br)c1=O |(35.79,-26.5,;35.75,-24.96,;37.07,-24.16,;38.42,-24.9,;37.04,-22.63,;38.37,-21.85,;38.37,-20.31,;37.03,-19.54,;37.02,-18,;35.71,-20.32,;35.71,-21.86,;34.38,-19.55,;34.37,-18,;35.7,-17.22,;33.04,-17.23,;31.71,-18.01,;30.37,-17.24,;29.04,-18.01,;27.71,-17.24,;26.38,-18.01,;25.05,-17.24,;25.04,-15.7,;23.71,-14.93,;26.38,-14.93,;27.71,-15.7,;29.05,-14.93,;31.71,-19.55,;30.37,-20.32,;33.04,-20.32,;33.04,-21.86,)|
Show InChI InChI=1S/C21H16BrClF2N2O3/c1-11-7-18(30-10-13-3-5-14(24)9-16(13)25)19(22)21(29)27(11)17-8-12(20(28)26-2)4-6-15(17)23/h3-9H,10H2,1-2H3,(H,26,28)
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n/an/a 3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of p38alpha assessed as phosphorylation FITC-labeled Hsp27 after 60 mins by fluorescence based cascade assay


Bioorg Med Chem Lett 21: 4066-71 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.121
BindingDB Entry DOI: 10.7270/Q2SB46R2
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50347096
PNG
(CHEMBL1797123)
Show SMILES Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1c(F)cccc1F |(2.41,3.39,;1.07,2.62,;-.26,3.4,;-1.59,2.62,;-2.92,3.39,;-4.25,2.61,;-5.59,3.38,;-6.91,2.6,;-8.25,3.36,;-8.26,4.91,;-9.59,5.67,;-6.92,5.68,;-5.59,4.92,;-4.25,5.69,;-1.59,1.08,;-2.92,.31,;-.26,.32,;-.26,-1.22,;1.07,1.08,;2.4,.31,;3.73,1.08,;3.73,2.62,;5.06,.31,;5.06,-1.23,;3.73,-2,;2.4,-1.23,;1.06,-2,)|
Show InChI InChI=1S/C19H12BrF4NO2/c1-10-7-16(27-9-11-5-6-12(21)8-15(11)24)17(20)19(26)25(10)18-13(22)3-2-4-14(18)23/h2-8H,9H2,1H3
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of p38alpha assessed as phosphorylation of fluorescently-labelled MK2 using Hsp27 peptide as substrate after 60 mins by fluorescence assay


Bioorg Med Chem Lett 21: 4059-65 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.120
BindingDB Entry DOI: 10.7270/Q25Q4WFH
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50347106
PNG
(CHEMBL1797209)
Show SMILES Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1c(F)cc(OCC(N)=O)cc1F |(24.13,3.5,;22.79,2.74,;21.47,3.52,;20.14,2.74,;18.8,3.5,;17.47,2.73,;16.13,3.5,;14.81,2.72,;13.48,3.48,;13.47,5.03,;12.13,5.79,;14.8,5.8,;16.14,5.03,;17.47,5.8,;20.14,1.2,;18.8,.43,;21.47,.44,;21.47,-1.1,;22.79,1.2,;24.13,.43,;25.45,1.19,;25.45,2.73,;26.78,.43,;26.79,-1.12,;28.12,-1.89,;29.45,-1.12,;30.79,-1.89,;32.12,-1.12,;30.79,-3.43,;25.45,-1.89,;24.12,-1.11,;22.78,-1.88,)|
Show InChI InChI=1S/C21H15BrF4N2O4/c1-10-4-17(32-8-11-2-3-12(23)5-14(11)24)19(22)21(30)28(10)20-15(25)6-13(7-16(20)26)31-9-18(27)29/h2-7H,8-9H2,1H3,(H2,27,29)
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n/an/a 3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of p38alpha assessed as phosphorylation of fluorescently-labelled MK2 using Hsp27 peptide as substrate after 60 mins by fluorescence assay


Bioorg Med Chem Lett 21: 4059-65 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.120
BindingDB Entry DOI: 10.7270/Q25Q4WFH
More data for this
Ligand-Target Pair
Sphingosine kinase 1 (SPHK1)


(Homo sapiens (Human))
BDBM50237419
PNG
(CHEMBL4103414)
Show SMILES Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CNCCO)cc2)c1
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n/an/a 3.5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 2562-2572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00070
BindingDB Entry DOI: 10.7270/Q27P91PG
More data for this
Ligand-Target Pair
Sphingosine kinase 1 (SPHK1)


(Homo sapiens (Human))
BDBM50237431
PNG
(CHEMBL4063424)
Show SMILES Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CN3C[C@H](O)[C@H](O)C3)cc2)c1 |r|
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n/an/a 3.90n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 2562-2572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00070
BindingDB Entry DOI: 10.7270/Q27P91PG
More data for this
Ligand-Target Pair
Sphingosine kinase 1 (SPHK1)


(Homo sapiens (Human))
BDBM50237431
PNG
(CHEMBL4063424)
Show SMILES Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CN3C[C@H](O)[C@H](O)C3)cc2)c1 |r|
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n/an/a 3.90n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonistic activity at human progesterone receptor in CV-1 cells.


J Med Chem 60: 2562-2572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00070
BindingDB Entry DOI: 10.7270/Q27P91PG
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50347937
PNG
(CHEMBL1802641)
Show SMILES CNC(=O)c1ccc(C)c(c1)-n1c(CO)cc(OCc2ccc(F)cc2F)c(Br)c1=O |(2.58,-49.12,;2.54,-47.58,;3.86,-46.78,;5.21,-47.52,;3.83,-45.24,;5.16,-44.47,;5.15,-42.92,;3.82,-42.16,;3.81,-40.62,;2.5,-42.93,;2.49,-44.48,;1.17,-42.17,;1.16,-40.62,;2.49,-39.84,;2.49,-38.3,;-.17,-39.85,;-1.5,-40.62,;-2.84,-39.85,;-4.17,-40.62,;-5.5,-39.85,;-6.83,-40.62,;-8.16,-39.86,;-8.17,-38.31,;-9.5,-37.55,;-6.83,-37.54,;-5.5,-38.31,;-4.16,-37.55,;-1.51,-42.17,;-2.84,-42.94,;-.17,-42.94,;-.17,-44.48,)|
Show InChI InChI=1S/C22H19BrF2N2O4/c1-12-3-4-13(21(29)26-2)7-18(12)27-16(10-28)9-19(20(23)22(27)30)31-11-14-5-6-15(24)8-17(14)25/h3-9,28H,10-11H2,1-2H3,(H,26,29)
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n/an/a 4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of p38alpha assessed as phosphorylation FITC-labeled Hsp27 after 60 mins by fluorescence based cascade assay


Bioorg Med Chem Lett 21: 4066-71 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.121
BindingDB Entry DOI: 10.7270/Q2SB46R2
More data for this
Ligand-Target Pair
Sphingosine kinase 1 (SPHK1)


(Homo sapiens (Human))
BDBM50237426
PNG
(CHEMBL4091588)
Show SMILES Cc1nc2ccc(cc2n1CCC1CCC1)-c1ccc(CN2CCC[C@@H]2CO)cc1 |r|
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n/an/a 4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Effective concentration for agonist activity towards human progesterone receptor (hPR) using the cotransfection assay in CV-1 cells


J Med Chem 60: 2562-2572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00070
BindingDB Entry DOI: 10.7270/Q27P91PG
More data for this
Ligand-Target Pair
Sphingosine kinase 1 (SPHK1)


(Homo sapiens (Human))
BDBM50237436
PNG
(CHEMBL4086161)
Show SMILES CC(C)CCn1c(C)nc2ccc(cc12)-c1ccc(CN2CCC[C@@H]2CO)cc1 |r|
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n/an/a 4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 2562-2572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00070
BindingDB Entry DOI: 10.7270/Q27P91PG
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50347126
PNG
(CHEMBL1797124)
Show SMILES Cc1cc(OCc2ccc(F)cc2F)c(Cl)c(=O)n1-c1c(F)cccc1F |(27.98,3.45,;26.64,2.68,;25.32,3.46,;23.99,2.68,;22.65,3.45,;21.32,2.68,;19.98,3.44,;18.66,2.66,;17.33,3.42,;17.32,4.97,;15.98,5.74,;18.65,5.75,;19.99,4.98,;21.32,5.75,;23.99,1.14,;22.65,.37,;25.32,.38,;25.32,-1.16,;26.64,1.14,;27.98,.37,;29.3,1.14,;29.3,2.68,;30.63,.38,;30.64,-1.17,;29.3,-1.94,;27.97,-1.17,;26.63,-1.93,)|
Show InChI InChI=1S/C19H12ClF4NO2/c1-10-7-16(27-9-11-5-6-12(21)8-15(11)24)17(20)19(26)25(10)18-13(22)3-2-4-14(18)23/h2-8H,9H2,1H3
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n/an/a 4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of p38alpha assessed as phosphorylation of fluorescently-labelled MK2 using Hsp27 peptide as substrate after 60 mins by fluorescence assay


Bioorg Med Chem Lett 21: 4059-65 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.120
BindingDB Entry DOI: 10.7270/Q25Q4WFH
More data for this
Ligand-Target Pair
Sphingosine kinase 1 (SPHK1)


(Homo sapiens (Human))
BDBM50237423
PNG
(CHEMBL4104017)
Show SMILES Cc1nc(no1)-c1cccc(OCc2ccc(CN3CCC[C@@H]3CO)cc2)c1 |r|
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n/an/a 4.5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 2562-2572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00070
BindingDB Entry DOI: 10.7270/Q27P91PG
More data for this
Ligand-Target Pair
Sphingosine kinase 1 (SPHK1)


(Homo sapiens (Human))
BDBM50237422
PNG
(CHEMBL4086094)
Show SMILES CC(C)c1cccc(OCc2ccc(CN3CCC[C@@H]3CO)cc2)c1 |r|
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n/an/a 4.80n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 2562-2572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00070
BindingDB Entry DOI: 10.7270/Q27P91PG
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50347107
PNG
(CHEMBL1797210)
Show SMILES OCc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1c(F)cccc1F |(3.15,-8.82,;3.15,-10.36,;1.81,-11.13,;.48,-10.35,;-.85,-11.13,;-2.18,-10.36,;-3.52,-11.14,;-4.85,-10.37,;-6.17,-11.15,;-7.51,-10.39,;-7.52,-8.84,;-8.85,-8.08,;-6.18,-8.07,;-4.85,-8.83,;-3.51,-8.06,;-.85,-12.67,;-2.18,-13.44,;.48,-13.43,;.48,-14.97,;1.81,-12.67,;3.14,-13.44,;4.47,-12.67,;4.46,-11.13,;5.8,-13.44,;5.8,-14.99,;4.47,-15.75,;3.13,-14.98,;1.8,-15.75,)|
Show InChI InChI=1S/C19H12BrF4NO3/c20-17-16(28-9-10-4-5-11(21)6-15(10)24)7-12(8-26)25(19(17)27)18-13(22)2-1-3-14(18)23/h1-7,26H,8-9H2
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n/an/a 5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of p38alpha assessed as phosphorylation of fluorescently-labelled MK2 using Hsp27 peptide as substrate after 60 mins by fluorescence assay


Bioorg Med Chem Lett 21: 4059-65 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.120
BindingDB Entry DOI: 10.7270/Q25Q4WFH
More data for this
Ligand-Target Pair
Sphingosine kinase 1 (SPHK1)


(Homo sapiens (Human))
BDBM50237417
PNG
(CHEMBL4077280)
Show SMILES Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CN3CC[C@H](O)C3)cc2)c1 |r|
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n/an/a 5.20n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human progesterone receptor


J Med Chem 60: 2562-2572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00070
BindingDB Entry DOI: 10.7270/Q27P91PG
More data for this
Ligand-Target Pair
Sphingosine kinase 1 (SPHK1)


(Homo sapiens (Human))
BDBM50237419
PNG
(CHEMBL4103414)
Show SMILES Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CNCCO)cc2)c1
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n/an/a 5.30n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 2562-2572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00070
BindingDB Entry DOI: 10.7270/Q27P91PG
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50347109
PNG
(CHEMBL1797212)
Show SMILES CN(C)Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1c(F)cccc1F |(3.68,-20.77,;2.34,-21.54,;1.01,-20.77,;2.34,-23.08,;1,-23.85,;-.33,-23.07,;-1.66,-23.85,;-2.99,-23.08,;-4.32,-23.85,;-5.66,-23.09,;-6.98,-23.87,;-8.32,-23.11,;-8.32,-21.56,;-9.66,-20.79,;-6.99,-20.78,;-5.66,-21.55,;-4.32,-20.78,;-1.66,-25.39,;-2.99,-26.16,;-.33,-26.15,;-.33,-27.69,;1,-25.39,;2.33,-26.16,;3.66,-25.39,;3.65,-23.85,;4.99,-26.15,;4.99,-27.7,;3.66,-28.47,;2.33,-27.7,;.99,-28.46,)|
Show InChI InChI=1S/C21H17BrF4N2O2/c1-27(2)10-14-9-18(30-11-12-6-7-13(23)8-17(12)26)19(22)21(29)28(14)20-15(24)4-3-5-16(20)25/h3-9H,10-11H2,1-2H3
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n/an/a 6n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of p38alpha assessed as phosphorylation of fluorescently-labelled MK2 using Hsp27 peptide as substrate after 60 mins by fluorescence assay


Bioorg Med Chem Lett 21: 4059-65 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.120
BindingDB Entry DOI: 10.7270/Q25Q4WFH
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50347098
PNG
(CHEMBL1797201)
Show SMILES Cc1cc(OCc2ccc(F)cc2)c(Br)c(=O)n1-c1c(Cl)cccc1Cl |(28.09,-8.26,;26.75,-9.03,;25.42,-8.25,;24.1,-9.03,;22.76,-8.26,;21.43,-9.04,;20.09,-8.27,;20.1,-6.73,;18.76,-5.97,;17.43,-6.74,;16.09,-5.98,;17.44,-8.29,;18.77,-9.05,;24.1,-10.57,;22.76,-11.34,;25.42,-11.33,;25.42,-12.87,;26.75,-10.57,;28.09,-11.34,;29.41,-10.57,;29.41,-9.03,;30.74,-11.34,;30.75,-12.89,;29.41,-13.65,;28.08,-12.88,;26.74,-13.65,)|
Show InChI InChI=1S/C19H13BrCl2FNO2/c1-11-9-16(26-10-12-5-7-13(23)8-6-12)17(20)19(25)24(11)18-14(21)3-2-4-15(18)22/h2-9H,10H2,1H3
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n/an/a 6n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of p38alpha assessed as phosphorylation of fluorescently-labelled MK2 using Hsp27 peptide as substrate after 60 mins by fluorescence assay


Bioorg Med Chem Lett 21: 4059-65 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.120
BindingDB Entry DOI: 10.7270/Q25Q4WFH
More data for this
Ligand-Target Pair
Sphingosine kinase 1 (SPHK1)


(Homo sapiens (Human))
BDBM50237418
PNG
(CHEMBL4061789)
Show SMILES Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CN3C[C@@H](O)[C@H](O)C3)cc2)c1 |r|
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n/an/a 6.40n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 2562-2572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00070
BindingDB Entry DOI: 10.7270/Q27P91PG
More data for this
Ligand-Target Pair
Sphingosine kinase 1 (SPHK1)


(Homo sapiens (Human))
BDBM50237436
PNG
(CHEMBL4086161)
Show SMILES CC(C)CCn1c(C)nc2ccc(cc12)-c1ccc(CN2CCC[C@@H]2CO)cc1 |r|
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n/an/a 7n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 2562-2572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00070
BindingDB Entry DOI: 10.7270/Q27P91PG
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50347105
PNG
(CHEMBL1797208)
Show SMILES Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1c(F)cc(OCCO)cc1F |(2.39,2.52,;1.06,1.75,;-.27,2.53,;-1.6,1.75,;-2.94,2.52,;-4.27,1.74,;-5.61,2.51,;-6.93,1.73,;-8.26,2.49,;-8.27,4.04,;-9.61,4.8,;-6.94,4.81,;-5.6,4.05,;-4.27,4.82,;-1.6,.21,;-2.93,-.56,;-.27,-.55,;-.27,-2.09,;1.06,.21,;2.39,-.56,;3.71,.21,;3.71,1.75,;5.05,-.56,;5.05,-2.11,;6.38,-2.88,;7.72,-2.11,;9.05,-2.88,;10.38,-2.11,;3.71,-2.87,;2.38,-2.1,;1.04,-2.87,)|
Show InChI InChI=1S/C21H16BrF4NO4/c1-11-6-18(31-10-12-2-3-13(23)7-15(12)24)19(22)21(29)27(11)20-16(25)8-14(9-17(20)26)30-5-4-28/h2-3,6-9,28H,4-5,10H2,1H3
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n/an/a 7n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of p38alpha assessed as phosphorylation of fluorescently-labelled MK2 using Hsp27 peptide as substrate after 60 mins by fluorescence assay


Bioorg Med Chem Lett 21: 4059-65 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.120
BindingDB Entry DOI: 10.7270/Q25Q4WFH
More data for this
Ligand-Target Pair
Sphingosine kinase 1 (SPHK1)


(Homo sapiens (Human))
BDBM50237426
PNG
(CHEMBL4091588)
Show SMILES Cc1nc2ccc(cc2n1CCC1CCC1)-c1ccc(CN2CCC[C@@H]2CO)cc1 |r|
PDB

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n/an/a 8n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Agonist activity against human melanocortin receptor hMC1R at 50% maximum cAMP accumulation


J Med Chem 60: 2562-2572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00070
BindingDB Entry DOI: 10.7270/Q27P91PG
More data for this
Ligand-Target Pair
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