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Compile Data Set for Download or QSAR

Found 542 hits with Last Name = 'parikh' and Initial = 'md'   
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
Scavenger mRNA-decapping enzyme (DcpS)


(Homo sapiens (Human))
BDBM50232526
PNG
(5-((2,4-difluorophenoxy)methyl)quinazoline-2,4-dia...)
Show SMILES Nc1nc(N)c2c(COc3ccc(F)cc3F)cccc2n1
Show InChI InChI=1S/C15H12F2N4O/c16-9-4-5-12(10(17)6-9)22-7-8-2-1-3-11-13(8)14(18)21-15(19)20-11/h1-6H,7H2,(H4,18,19,20,21)
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n/an/a 0.0200n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 3094-3108 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00124
BindingDB Entry DOI: 10.7270/Q2251MG2
More data for this
Ligand-Target Pair
Scavenger mRNA-decapping enzyme (DcpS)


(Homo sapiens (Human))
BDBM50232534
PNG
(5-((2-fluorophenoxy)methyl)quinazoline-2,4-diamine...)
Show SMILES Nc1nc(N)c2c(COc3ccccc3F)cccc2n1
Show InChI InChI=1S/C15H13FN4O/c16-10-5-1-2-7-12(10)21-8-9-4-3-6-11-13(9)14(17)20-15(18)19-11/h1-7H,8H2,(H4,17,18,19,20)
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n/an/a 0.0200n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 3094-3108 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00124
BindingDB Entry DOI: 10.7270/Q2251MG2
More data for this
Ligand-Target Pair
Scavenger mRNA-decapping enzyme (DcpS)


(Homo sapiens (Human))
BDBM50237216
PNG
(CHEMBL4080254)
Show SMILES Nc1nc(N)c2c(OCC3CCN(Cc4ccccc4)CC3)cccc2n1
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n/an/a 0.0300n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 3094-3108 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00124
BindingDB Entry DOI: 10.7270/Q2251MG2
More data for this
Ligand-Target Pair
Scavenger mRNA-decapping enzyme (DcpS)


(Homo sapiens (Human))
BDBM50232538
PNG
(5-((1-(2-fluorobenzyl)piperidin-4-yl)methoxy)quina...)
Show SMILES Nc1nc(N)c2c(OCC3CCN(Cc4ccccc4F)CC3)cccc2n1
Show InChI InChI=1S/C21H24FN5O/c22-16-5-2-1-4-15(16)12-27-10-8-14(9-11-27)13-28-18-7-3-6-17-19(18)20(23)26-21(24)25-17/h1-7,14H,8-13H2,(H4,23,24,25,26)
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n/an/a 0.0300n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 3094-3108 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00124
BindingDB Entry DOI: 10.7270/Q2251MG2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Scavenger mRNA-decapping enzyme (DcpS)


(Homo sapiens (Human))
BDBM50237201
PNG
(CHEMBL4082618)
Show SMILES Nc1nc(N)c2c(OCC3CCN(Cc4c(F)cccc4Cl)CC3)cccc2n1
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n/an/a 0.0400n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 3094-3108 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00124
BindingDB Entry DOI: 10.7270/Q2251MG2
More data for this
Ligand-Target Pair
Scavenger mRNA-decapping enzyme (DcpS)


(Homo sapiens (Human))
BDBM50232589
PNG
(5-((3-chlorophenoxy)methyl)quinazoline-2,4-diamine...)
Show SMILES Nc1nc(N)c2c(COc3cccc(Cl)c3)cccc2n1
Show InChI InChI=1S/C15H13ClN4O/c16-10-4-2-5-11(7-10)21-8-9-3-1-6-12-13(9)14(17)20-15(18)19-12/h1-7H,8H2,(H4,17,18,19,20)
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n/an/a 0.0500n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 3094-3108 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00124
BindingDB Entry DOI: 10.7270/Q2251MG2
More data for this
Ligand-Target Pair
Scavenger mRNA-decapping enzyme (DcpS)


(Homo sapiens (Human))
BDBM50237200
PNG
(CHEMBL4072132)
Show SMILES Nc1nc(N)c2c(OCC3CCN(Cc4c(Cl)cccc4Cl)CC3)cccc2n1
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n/an/a 0.0690n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 3094-3108 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00124
BindingDB Entry DOI: 10.7270/Q2251MG2
More data for this
Ligand-Target Pair
Scavenger mRNA-decapping enzyme (DcpS)


(Homo sapiens (Human))
BDBM36530
PNG
(D157493)
Show SMILES Nc1nc(N)c2c(OCC3CCN(Cc4cccc(Cl)c4Cl)CC3)cccc2n1
Show InChI InChI=1S/C21H23Cl2N5O/c22-15-4-1-3-14(19(15)23)11-28-9-7-13(8-10-28)12-29-17-6-2-5-16-18(17)20(24)27-21(25)26-16/h1-6,13H,7-12H2,(H4,24,25,26,27)
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n/an/a 0.0800n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards 5-HT3 receptor in rat was evaluated


J Med Chem 60: 3094-3108 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00124
BindingDB Entry DOI: 10.7270/Q2251MG2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Scavenger mRNA-decapping enzyme (DcpS)


(Homo sapiens (Human))
BDBM50237203
PNG
(CHEMBL250072)
Show SMILES Nc1nc(N)c2c(OCC3CCN(Cc4ccccc4Cl)CC3)cccc2n1
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n/an/a 0.110n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 3094-3108 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00124
BindingDB Entry DOI: 10.7270/Q2251MG2
More data for this
Ligand-Target Pair
Scavenger mRNA-decapping enzyme (DcpS)


(Homo sapiens (Human))
BDBM50237199
PNG
(CHEMBL4077061)
Show SMILES Nc1nc(N)c2c(COc3cc(F)cc(c3)C#N)cccc2n1
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n/an/a 0.110n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro reversal of vecuronium-induced block in isolated guinea pig hemi-diaphragm.


J Med Chem 60: 3094-3108 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00124
BindingDB Entry DOI: 10.7270/Q2251MG2
More data for this
Ligand-Target Pair
Scavenger mRNA-decapping enzyme (DcpS)


(Homo sapiens (Human))
BDBM50237205
PNG
(CHEMBL398675)
Show SMILES Nc1nc(N)c2c(OCc3cc(F)cc(F)c3)cccc2n1
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n/an/a 0.190n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 3094-3108 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00124
BindingDB Entry DOI: 10.7270/Q2251MG2
More data for this
Ligand-Target Pair
Scavenger mRNA-decapping enzyme (DcpS)


(Homo sapiens (Human))
BDBM50237209
PNG
(CHEMBL4062544)
Show SMILES Nc1nc(N)c2c(COc3cccc(F)c3)cccc2n1
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n/an/a 0.25n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 3094-3108 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00124
BindingDB Entry DOI: 10.7270/Q2251MG2
More data for this
Ligand-Target Pair
Scavenger mRNA-decapping enzyme (DcpS)


(Homo sapiens (Human))
BDBM50237211
PNG
(CHEMBL4061457)
Show SMILES Cc1ncccc1OCc1cccc2nc(N)nc(N)c12
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n/an/a 0.270n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 3094-3108 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00124
BindingDB Entry DOI: 10.7270/Q2251MG2
More data for this
Ligand-Target Pair
Scavenger mRNA-decapping enzyme (DcpS)


(Homo sapiens (Human))
BDBM50237210
PNG
(CHEMBL399673)
Show SMILES Nc1nc(N)c2c(COc3ccccc3Cl)cccc2n1
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n/an/a 0.290n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 3094-3108 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00124
BindingDB Entry DOI: 10.7270/Q2251MG2
More data for this
Ligand-Target Pair
Scavenger mRNA-decapping enzyme (DcpS)


(Homo sapiens (Human))
BDBM36534
PNG
(D156095)
Show SMILES Nc1nc(N)c2c(OCC3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)cccc2n1
Show InChI InChI=1S/C21H23Cl2N5O/c22-15-5-4-14(10-16(15)23)11-28-8-6-13(7-9-28)12-29-18-3-1-2-17-19(18)20(24)27-21(25)26-17/h1-5,10,13H,6-9,11-12H2,(H4,24,25,26,27)
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n/an/a 0.320n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 3094-3108 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00124
BindingDB Entry DOI: 10.7270/Q2251MG2
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50209124
PNG
((2,2-dimethyl-3-{4-[2-(5,6,7,8-tetrahydro-1,8-naph...)
Show SMILES CC1(C)C(CC(O)=O)C1c1ccc(OCCc2ccc3CCCNc3n2)cc1 |w:8.9,3.3|
Show InChI InChI=1S/C23H28N2O3/c1-23(2)19(14-20(26)27)21(23)15-6-9-18(10-7-15)28-13-11-17-8-5-16-4-3-12-24-22(16)25-17/h5-10,19,21H,3-4,11-14H2,1-2H3,(H,24,25)(H,26,27)
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n/an/a 0.400n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human intergrin alphavbeta3 receptor expressed in HEK293 cells


Bioorg Med Chem 15: 3390-412 (2007)


Article DOI: 10.1016/j.bmc.2007.03.020
BindingDB Entry DOI: 10.7270/Q2057FK0
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50209124
PNG
((2,2-dimethyl-3-{4-[2-(5,6,7,8-tetrahydro-1,8-naph...)
Show SMILES CC1(C)C(CC(O)=O)C1c1ccc(OCCc2ccc3CCCNc3n2)cc1 |w:8.9,3.3|
Show InChI InChI=1S/C23H28N2O3/c1-23(2)19(14-20(26)27)21(23)15-6-9-18(10-7-15)28-13-11-17-8-5-16-4-3-12-24-22(16)25-17/h5-10,19,21H,3-4,11-14H2,1-2H3,(H,24,25)(H,26,27)
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n/an/a 0.400n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human intergrin alphavbeta3 receptor by solid phase receptor assay


Bioorg Med Chem 15: 3390-412 (2007)


Article DOI: 10.1016/j.bmc.2007.03.020
BindingDB Entry DOI: 10.7270/Q2057FK0
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50209132
PNG
((2-{3-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyr...)
Show SMILES OC(=O)CC1CC1c1ccc(OCCc2ccc3CCCNc3n2)c(F)c1 |w:6.7,4.3|
Show InChI InChI=1S/C21H23FN2O3/c22-18-11-14(17-10-15(17)12-20(25)26)4-6-19(18)27-9-7-16-5-3-13-2-1-8-23-21(13)24-16/h3-6,11,15,17H,1-2,7-10,12H2,(H,23,24)(H,25,26)
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n/an/a 0.5n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human intergrin alphavbeta3 receptor by solid phase receptor assay


Bioorg Med Chem 15: 3390-412 (2007)


Article DOI: 10.1016/j.bmc.2007.03.020
BindingDB Entry DOI: 10.7270/Q2057FK0
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50209131
PNG
(4-[3-(2-N-pyridyl)amino]-1-propyloxyphenyl-3-(3-py...)
Show SMILES OC(=O)CC(Cc1ccc(OCCCNc2ccccn2)cc1)c1cccnc1 |w:4.4|
Show InChI InChI=1S/C23H25N3O3/c27-23(28)16-20(19-5-3-11-24-17-19)15-18-7-9-21(10-8-18)29-14-4-13-26-22-6-1-2-12-25-22/h1-3,5-12,17,20H,4,13-16H2,(H,25,26)(H,27,28)
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n/an/a 0.5n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human intergrin alphavbeta3 receptor by solid phase receptor assay


Bioorg Med Chem 15: 3390-412 (2007)


Article DOI: 10.1016/j.bmc.2007.03.020
BindingDB Entry DOI: 10.7270/Q2057FK0
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50209121
PNG
((2-{4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl...)
Show SMILES OC(=O)CC1CC1c1ccc(OCCc2ccc3CCCNc3n2)cc1 |w:6.7,4.3|
Show InChI InChI=1S/C21H24N2O3/c24-20(25)13-16-12-19(16)14-4-7-18(8-5-14)26-11-9-17-6-3-15-2-1-10-22-21(15)23-17/h3-8,16,19H,1-2,9-13H2,(H,22,23)(H,24,25)
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n/an/a 0.600n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human intergrin alphavbeta3 receptor by solid phase receptor assay


Bioorg Med Chem 15: 3390-412 (2007)


Article DOI: 10.1016/j.bmc.2007.03.020
BindingDB Entry DOI: 10.7270/Q2057FK0
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50209121
PNG
((2-{4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl...)
Show SMILES OC(=O)CC1CC1c1ccc(OCCc2ccc3CCCNc3n2)cc1 |w:6.7,4.3|
Show InChI InChI=1S/C21H24N2O3/c24-20(25)13-16-12-19(16)14-4-7-18(8-5-14)26-11-9-17-6-3-15-2-1-10-22-21(15)23-17/h3-8,16,19H,1-2,9-13H2,(H,22,23)(H,24,25)
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n/an/a 0.600n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human intergrin alphavbeta3 receptor expressed in HEK293 cells


Bioorg Med Chem 15: 3390-412 (2007)


Article DOI: 10.1016/j.bmc.2007.03.020
BindingDB Entry DOI: 10.7270/Q2057FK0
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50297122
PNG
((R)-10-Methyl-9,10,11,12-tetrahydro-7-thia-4,9,12-...)
Show SMILES C[C@@H]1CNc2c(sc3ccc4ncccc4c23)C(=O)N1 |r|
Show InChI InChI=1S/C15H13N3OS/c1-8-7-17-13-12-9-3-2-6-16-10(9)4-5-11(12)20-14(13)15(19)18-8/h2-6,8,17H,7H2,1H3,(H,18,19)/t8-/m1/s1
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n/an/a 0.800n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CDK2


Bioorg Med Chem Lett 19: 4882-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.017
BindingDB Entry DOI: 10.7270/Q2J38SM7
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50209120
PNG
((2-{3-hydroxy-4-[2-(5,6,7,8-tetrahydro-1,8-naphthy...)
Show SMILES OC(=O)CC1CC1c1ccc(OCCc2ccc3CCCNc3n2)c(O)c1 |w:6.7,4.3|
Show InChI InChI=1S/C21H24N2O4/c24-18-11-14(17-10-15(17)12-20(25)26)4-6-19(18)27-9-7-16-5-3-13-2-1-8-22-21(13)23-16/h3-6,11,15,17,24H,1-2,7-10,12H2,(H,22,23)(H,25,26)
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n/an/a 0.900n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human intergrin alphavbeta3 receptor expressed in HEK293 cells


Bioorg Med Chem 15: 3390-412 (2007)


Article DOI: 10.1016/j.bmc.2007.03.020
BindingDB Entry DOI: 10.7270/Q2057FK0
More data for this
Ligand-Target Pair
MAP kinase-activated protein kinase 2


(Homo sapiens (Human))
BDBM50297122
PNG
((R)-10-Methyl-9,10,11,12-tetrahydro-7-thia-4,9,12-...)
Show SMILES C[C@@H]1CNc2c(sc3ccc4ncccc4c23)C(=O)N1 |r|
Show InChI InChI=1S/C15H13N3OS/c1-8-7-17-13-12-9-3-2-6-16-10(9)4-5-11(12)20-14(13)15(19)18-8/h2-6,8,17H,7H2,1H3,(H,18,19)/t8-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of MK2


Bioorg Med Chem Lett 19: 4882-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.017
BindingDB Entry DOI: 10.7270/Q2J38SM7
More data for this
Ligand-Target Pair
Scavenger mRNA-decapping enzyme (DcpS)


(Homo sapiens (Human))
BDBM50237217
PNG
(CHEMBL342595)
Show SMILES Nc1nc(N)c2c(OCc3ccccc3)cccc2n1
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n/an/a 1n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards rat 5-hydroxytryptamine 3 receptor was evaluated


J Med Chem 60: 3094-3108 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00124
BindingDB Entry DOI: 10.7270/Q2251MG2
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50297120
PNG
((R)-9-Methyl-8,9,10,11-tetrahydro-3-oxa-6-thia-8,1...)
Show SMILES C[C@@H]1CNc2c(sc3ccc4occc4c23)C(=O)N1 |r|
Show InChI InChI=1S/C14H12N2O2S/c1-7-6-15-12-11-8-4-5-18-9(8)2-3-10(11)19-13(12)14(17)16-7/h2-5,7,15H,6H2,1H3,(H,16,17)/t7-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CDK2


Bioorg Med Chem Lett 19: 4882-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.017
BindingDB Entry DOI: 10.7270/Q2J38SM7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM159770
PNG
(US9035074, 21)
Show SMILES CN([C@@H]1C[C@@H](C1)NS(=O)(=O)N1CCC(CC1)c1cc[nH]n1)c1ncnc2[nH]ccc12 |r,wD:2.1,4.6,(-7.52,1.48,;-6.19,.71,;-4.86,1.48,;-4.46,2.97,;-2.97,2.57,;-3.37,1.09,;-1.64,3.34,;-.3,2.57,;-1.07,1.24,;.47,3.91,;1.03,1.8,;1.03,.26,;2.36,-.51,;3.7,.26,;3.7,1.8,;2.36,2.57,;5.03,-.51,;6.28,.4,;7.52,-.51,;7.05,-1.97,;5.51,-1.97,;-6.19,-.83,;-7.52,-1.6,;-7.52,-3.14,;-6.19,-3.91,;-4.86,-3.14,;-3.39,-3.61,;-2.49,-2.37,;-3.39,-1.12,;-4.86,-1.6,)|
Show InChI InChI=1/C19H26N8O2S/c1-26(19-16-2-6-20-18(16)21-12-22-19)15-10-14(11-15)25-30(28,29)27-8-4-13(5-9-27)17-3-7-23-24-17/h2-3,6-7,12-15,25H,4-5,8-11H2,1H3,(H,23,24)(H,20,21,22)/t14-,15+
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n/an/a 1n/an/an/an/a7.425



Pfizer Inc.

US Patent


Assay Description
Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...


US Patent US9035074 (2015)


BindingDB Entry DOI: 10.7270/Q26H4G56
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50209120
PNG
((2-{3-hydroxy-4-[2-(5,6,7,8-tetrahydro-1,8-naphthy...)
Show SMILES OC(=O)CC1CC1c1ccc(OCCc2ccc3CCCNc3n2)c(O)c1 |w:6.7,4.3|
Show InChI InChI=1S/C21H24N2O4/c24-18-11-14(17-10-15(17)12-20(25)26)4-6-19(18)27-9-7-16-5-3-13-2-1-8-22-21(13)23-16/h3-6,11,15,17,24H,1-2,7-10,12H2,(H,22,23)(H,25,26)
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n/an/a 1n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human intergrin alphavbeta3 receptor by solid phase receptor assay


Bioorg Med Chem 15: 3390-412 (2007)


Article DOI: 10.1016/j.bmc.2007.03.020
BindingDB Entry DOI: 10.7270/Q2057FK0
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50209124
PNG
((2,2-dimethyl-3-{4-[2-(5,6,7,8-tetrahydro-1,8-naph...)
Show SMILES CC1(C)C(CC(O)=O)C1c1ccc(OCCc2ccc3CCCNc3n2)cc1 |w:8.9,3.3|
Show InChI InChI=1S/C23H28N2O3/c1-23(2)19(14-20(26)27)21(23)15-6-9-18(10-7-15)28-13-11-17-8-5-16-4-3-12-24-22(16)25-17/h5-10,19,21H,3-4,11-14H2,1-2H3,(H,24,25)(H,26,27)
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n/an/a 1.30n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human intergrin alphavbeta3 receptor by solid phase receptor assay


Bioorg Med Chem 15: 3390-412 (2007)


Article DOI: 10.1016/j.bmc.2007.03.020
BindingDB Entry DOI: 10.7270/Q2057FK0
More data for this
Ligand-Target Pair
ITGAV/ITGB5


(Homo sapiens (Human))
BDBM50209121
PNG
((2-{4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl...)
Show SMILES OC(=O)CC1CC1c1ccc(OCCc2ccc3CCCNc3n2)cc1 |w:6.7,4.3|
Show InChI InChI=1S/C21H24N2O3/c24-20(25)13-16-12-19(16)14-4-7-18(8-5-14)26-11-9-17-6-3-15-2-1-10-22-21(15)23-17/h3-8,16,19H,1-2,9-13H2,(H,22,23)(H,24,25)
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n/an/a 1.40n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of integrin alphavbeta5 receptor expressed in HEK293 cells


Bioorg Med Chem 15: 3390-412 (2007)


Article DOI: 10.1016/j.bmc.2007.03.020
BindingDB Entry DOI: 10.7270/Q2057FK0
More data for this
Ligand-Target Pair
Scavenger mRNA-decapping enzyme (DcpS)


(Homo sapiens (Human))
BDBM50237202
PNG
(CHEMBL4103454)
Show SMILES Nc1nc(N)c2c(OCC3CCN(Cc4ccccc4OC(F)(F)F)CC3)cccc2n1
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n/an/a 1.40n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 3094-3108 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00124
BindingDB Entry DOI: 10.7270/Q2251MG2
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50209124
PNG
((2,2-dimethyl-3-{4-[2-(5,6,7,8-tetrahydro-1,8-naph...)
Show SMILES CC1(C)C(CC(O)=O)C1c1ccc(OCCc2ccc3CCCNc3n2)cc1 |w:8.9,3.3|
Show InChI InChI=1S/C23H28N2O3/c1-23(2)19(14-20(26)27)21(23)15-6-9-18(10-7-15)28-13-11-17-8-5-16-4-3-12-24-22(16)25-17/h5-10,19,21H,3-4,11-14H2,1-2H3,(H,24,25)(H,26,27)
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human intergrin alphavbeta3 receptor expressed in HEK293 cells


Bioorg Med Chem 15: 3390-412 (2007)


Article DOI: 10.1016/j.bmc.2007.03.020
BindingDB Entry DOI: 10.7270/Q2057FK0
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50209125
PNG
((2,2-dichloro-3-{4-[2-(5,6,7,8-tetrahydro-1,8-naph...)
Show SMILES OC(=O)CC1C(c2ccc(OCCc3ccc4CCCNc4n3)cc2)C1(Cl)Cl |w:5.5,4.3|
Show InChI InChI=1S/C21H22Cl2N2O3/c22-21(23)17(12-18(26)27)19(21)13-4-7-16(8-5-13)28-11-9-15-6-3-14-2-1-10-24-20(14)25-15/h3-8,17,19H,1-2,9-12H2,(H,24,25)(H,26,27)
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human intergrin alphavbeta3 receptor expressed in HEK293 cells


Bioorg Med Chem 15: 3390-412 (2007)


Article DOI: 10.1016/j.bmc.2007.03.020
BindingDB Entry DOI: 10.7270/Q2057FK0
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50209125
PNG
((2,2-dichloro-3-{4-[2-(5,6,7,8-tetrahydro-1,8-naph...)
Show SMILES OC(=O)CC1C(c2ccc(OCCc3ccc4CCCNc4n3)cc2)C1(Cl)Cl |w:5.5,4.3|
Show InChI InChI=1S/C21H22Cl2N2O3/c22-21(23)17(12-18(26)27)19(21)13-4-7-16(8-5-13)28-11-9-15-6-3-14-2-1-10-24-20(14)25-15/h3-8,17,19H,1-2,9-12H2,(H,24,25)(H,26,27)
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n/an/a 1.60n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human intergrin alphavbeta3 receptor by solid phase receptor assay


Bioorg Med Chem 15: 3390-412 (2007)


Article DOI: 10.1016/j.bmc.2007.03.020
BindingDB Entry DOI: 10.7270/Q2057FK0
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50209122
PNG
((2,2-dibromo-3-{4-[2-(5,6,7,8-tetrahydro-1,8-napht...)
Show SMILES OC(=O)CC1C(c2ccc(OCCc3ccc4CCCNc4n3)cc2)C1(Br)Br |w:5.5,4.3|
Show InChI InChI=1S/C21H22Br2N2O3/c22-21(23)17(12-18(26)27)19(21)13-4-7-16(8-5-13)28-11-9-15-6-3-14-2-1-10-24-20(14)25-15/h3-8,17,19H,1-2,9-12H2,(H,24,25)(H,26,27)
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n/an/a 1.70n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human intergrin alphavbeta3 receptor expressed in HEK293 cells


Bioorg Med Chem 15: 3390-412 (2007)


Article DOI: 10.1016/j.bmc.2007.03.020
BindingDB Entry DOI: 10.7270/Q2057FK0
More data for this
Ligand-Target Pair
Scavenger mRNA-decapping enzyme (DcpS)


(Homo sapiens (Human))
BDBM50237198
PNG
(CHEMBL4068466)
Show SMILES Nc1nc(N)c2c(OCC3CCOCC3)cccc2n1
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n/an/a 1.80n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 3094-3108 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00124
BindingDB Entry DOI: 10.7270/Q2251MG2
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50209131
PNG
(4-[3-(2-N-pyridyl)amino]-1-propyloxyphenyl-3-(3-py...)
Show SMILES OC(=O)CC(Cc1ccc(OCCCNc2ccccn2)cc1)c1cccnc1 |w:4.4|
Show InChI InChI=1S/C23H25N3O3/c27-23(28)16-20(19-5-3-11-24-17-19)15-18-7-9-21(10-8-18)29-14-4-13-26-22-6-1-2-12-25-22/h1-3,5-12,17,20H,4,13-16H2,(H,25,26)(H,27,28)
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human intergrin alphavbeta3 receptor expressed in HEK293 cells


Bioorg Med Chem 15: 3390-412 (2007)


Article DOI: 10.1016/j.bmc.2007.03.020
BindingDB Entry DOI: 10.7270/Q2057FK0
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50209133
PNG
((2-{2,3-difluoro-4-[2-(5,6,7,8-tetrahydro-1,8-naph...)
Show SMILES OC(=O)CC1CC1c1ccc(OCCc2ccc3CCCNc3n2)c(F)c1F |w:6.7,4.3|
Show InChI InChI=1S/C21H22F2N2O3/c22-19-15(16-10-13(16)11-18(26)27)5-6-17(20(19)23)28-9-7-14-4-3-12-2-1-8-24-21(12)25-14/h3-6,13,16H,1-2,7-11H2,(H,24,25)(H,26,27)
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human intergrin alphavbeta3 receptor by solid phase receptor assay


Bioorg Med Chem 15: 3390-412 (2007)


Article DOI: 10.1016/j.bmc.2007.03.020
BindingDB Entry DOI: 10.7270/Q2057FK0
More data for this
Ligand-Target Pair
MAP kinase-activated protein kinase 2


(Homo sapiens (Human))
BDBM50297124
PNG
((R)-3-Chloro-10-methyl-9,10,11,12-tetrahydro-7-thi...)
Show SMILES C[C@@H]1CNc2c(sc3ccc4nc(Cl)ccc4c23)C(=O)N1 |r|
Show InChI InChI=1S/C15H12ClN3OS/c1-7-6-17-13-12-8-2-5-11(16)19-9(8)3-4-10(12)21-14(13)15(20)18-7/h2-5,7,17H,6H2,1H3,(H,18,20)/t7-/m1/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of MK2


Bioorg Med Chem Lett 19: 4882-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.017
BindingDB Entry DOI: 10.7270/Q2J38SM7
More data for this
Ligand-Target Pair
Scavenger mRNA-decapping enzyme (DcpS)


(Homo sapiens (Human))
BDBM50237218
PNG
(CHEMBL4072481)
Show SMILES Nc1nc(N)c2c(COC3CCOCC3)cccc2n1
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n/an/a 2.30n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 3094-3108 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00124
BindingDB Entry DOI: 10.7270/Q2251MG2
More data for this
Ligand-Target Pair
Scavenger mRNA-decapping enzyme (DcpS)


(Homo sapiens (Human))
BDBM50232566
PNG
(5-(3-chlorobenzyloxy)quinazoline-2,4-diamine | CHE...)
Show SMILES Nc1nc(N)c2c(OCc3cccc(Cl)c3)cccc2n1
Show InChI InChI=1S/C15H13ClN4O/c16-10-4-1-3-9(7-10)8-21-12-6-2-5-11-13(12)14(17)20-15(18)19-11/h1-7H,8H2,(H4,17,18,19,20)
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n/an/a 2.90n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 3094-3108 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00124
BindingDB Entry DOI: 10.7270/Q2251MG2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM159756
PNG
(PF-02384554 | US9035074, 8)
Show SMILES CN([C@@H]1C[C@@H](C1)NS(=O)(=O)c1cc(ccn1)C#N)c1ncnc2[nH]ccc12 |r,wD:2.1,4.6,(-5.61,1.61,;-4.28,.84,;-2.94,1.61,;-2.55,3.09,;-1.06,2.69,;-1.46,1.21,;.28,3.47,;1.61,2.69,;.52,1.61,;2.7,3.78,;2.94,1.93,;2.94,.38,;4.28,-.38,;5.61,.38,;5.61,1.93,;4.28,2.69,;4.28,-1.92,;4.28,-3.46,;-4.28,-.7,;-5.61,-1.47,;-5.61,-3.01,;-4.28,-3.78,;-2.94,-3.01,;-1.48,-3.49,;-.57,-2.24,;-1.48,-1,;-2.94,-1.47,)|
Show InChI InChI=1/C17H17N7O2S/c1-24(17-14-3-5-20-16(14)21-10-22-17)13-7-12(8-13)23-27(25,26)15-6-11(9-18)2-4-19-15/h2-6,10,12-13,23H,7-8H2,1H3,(H,20,21,22)/t12-,13+
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US Patent
n/an/a 3n/an/an/an/a7.425



Pfizer Inc.

US Patent


Assay Description
Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...


US Patent US9035074 (2015)


BindingDB Entry DOI: 10.7270/Q26H4G56
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50209121
PNG
((2-{4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl...)
Show SMILES OC(=O)CC1CC1c1ccc(OCCc2ccc3CCCNc3n2)cc1 |w:6.7,4.3|
Show InChI InChI=1S/C21H24N2O3/c24-20(25)13-16-12-19(16)14-4-7-18(8-5-14)26-11-9-17-6-3-15-2-1-10-22-21(15)23-17/h3-8,16,19H,1-2,9-13H2,(H,22,23)(H,24,25)
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n/an/a 3n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human intergrin alphavbeta3 receptor expressed in HEK293 cells


Bioorg Med Chem 15: 3390-412 (2007)


Article DOI: 10.1016/j.bmc.2007.03.020
BindingDB Entry DOI: 10.7270/Q2057FK0
More data for this
Ligand-Target Pair
ITGAV/ITGB5


(Homo sapiens (Human))
BDBM50209132
PNG
((2-{3-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyr...)
Show SMILES OC(=O)CC1CC1c1ccc(OCCc2ccc3CCCNc3n2)c(F)c1 |w:6.7,4.3|
Show InChI InChI=1S/C21H23FN2O3/c22-18-11-14(17-10-15(17)12-20(25)26)4-6-19(18)27-9-7-16-5-3-13-2-1-8-23-21(13)24-16/h3-6,11,15,17H,1-2,7-10,12H2,(H,23,24)(H,25,26)
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n/an/a 3n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of integrin alphavbeta5 receptor expressed in HEK293 cells


Bioorg Med Chem 15: 3390-412 (2007)


Article DOI: 10.1016/j.bmc.2007.03.020
BindingDB Entry DOI: 10.7270/Q2057FK0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50243852
PNG
(CHEMBL4103698)
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n/an/a 3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 61: 1130-1152 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01598
More data for this
Ligand-Target Pair
ITGAV/ITGB5


(Homo sapiens (Human))
BDBM50209120
PNG
((2-{3-hydroxy-4-[2-(5,6,7,8-tetrahydro-1,8-naphthy...)
Show SMILES OC(=O)CC1CC1c1ccc(OCCc2ccc3CCCNc3n2)c(O)c1 |w:6.7,4.3|
Show InChI InChI=1S/C21H24N2O4/c24-18-11-14(17-10-15(17)12-20(25)26)4-6-19(18)27-9-7-16-5-3-13-2-1-8-22-21(13)23-16/h3-6,11,15,17,24H,1-2,7-10,12H2,(H,22,23)(H,25,26)
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n/an/a 3n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of integrin alphavbeta5 receptor expressed in HEK293 cells


Bioorg Med Chem 15: 3390-412 (2007)


Article DOI: 10.1016/j.bmc.2007.03.020
BindingDB Entry DOI: 10.7270/Q2057FK0
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50209122
PNG
((2,2-dibromo-3-{4-[2-(5,6,7,8-tetrahydro-1,8-napht...)
Show SMILES OC(=O)CC1C(c2ccc(OCCc3ccc4CCCNc4n3)cc2)C1(Br)Br |w:5.5,4.3|
Show InChI InChI=1S/C21H22Br2N2O3/c22-21(23)17(12-18(26)27)19(21)13-4-7-16(8-5-13)28-11-9-15-6-3-14-2-1-10-24-20(14)25-15/h3-8,17,19H,1-2,9-12H2,(H,24,25)(H,26,27)
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n/an/a 3.30n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human intergrin alphavbeta3 receptor by solid phase receptor assay


Bioorg Med Chem 15: 3390-412 (2007)


Article DOI: 10.1016/j.bmc.2007.03.020
BindingDB Entry DOI: 10.7270/Q2057FK0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50021656
PNG
(BARICITINIB | INCB-028050 | LY-3009104 | US1011290...)
Show SMILES CCS(=O)(=O)N1CC(CC#N)(C1)n1cc(cn1)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20)
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n/an/a 4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 61: 1130-1152 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01598
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM159786
PNG
(US9035074, 36)
Show SMILES CN([C@@H]1C[C@H](CS(=O)(=O)c2ccc(F)c(Cl)c2)C1)c1ncnc2[nH]ccc12 |r,wD:2.1,4.4,(-5.98,.23,;-4.65,-.54,;-3.32,.23,;-3.32,1.77,;-1.78,1.77,;-.69,2.85,;.65,2.08,;-.12,.75,;1.74,1,;1.98,2.85,;1.98,4.39,;3.32,5.16,;4.65,4.39,;5.98,5.16,;4.65,2.85,;5.98,2.08,;3.32,2.08,;-1.78,.23,;-4.65,-2.08,;-5.98,-2.85,;-5.98,-4.39,;-4.65,-5.16,;-3.32,-4.39,;-1.85,-4.87,;-.95,-3.62,;-1.85,-2.38,;-3.32,-2.85,)|
Show InChI InChI=1/C18H18ClFN4O2S/c1-24(18-14-4-5-21-17(14)22-10-23-18)12-6-11(7-12)9-27(25,26)13-2-3-16(20)15(19)8-13/h2-5,8,10-12H,6-7,9H2,1H3,(H,21,22,23)/t11-,12+
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US Patent
n/an/a 4n/an/an/an/a7.425



Pfizer Inc.

US Patent


Assay Description
Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...


US Patent US9035074 (2015)


BindingDB Entry DOI: 10.7270/Q26H4G56
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM159769
PNG
(US9035074, 20)
Show SMILES CN([C@@H]1C[C@@H](C1)NS(=O)(=O)N1CC(C1)C#N)c1ncnc2[nH]ccc12 |r,wD:2.1,4.6,(-6.55,1.61,;-5.22,.84,;-3.89,1.61,;-3.49,3.09,;-2,2.69,;-2.4,1.21,;-.67,3.47,;.67,2.69,;-.42,1.61,;1.76,3.78,;2,1.93,;2.4,.44,;3.89,.84,;3.49,2.32,;5.22,.07,;6.55,-.7,;-5.22,-.7,;-6.55,-1.47,;-6.55,-3.01,;-5.22,-3.78,;-3.89,-3.01,;-2.42,-3.49,;-1.52,-2.24,;-2.42,-1,;-3.89,-1.47,)|
Show InChI InChI=1/C15H19N7O2S/c1-21(15-13-2-3-17-14(13)18-9-19-15)12-4-11(5-12)20-25(23,24)22-7-10(6-16)8-22/h2-3,9-12,20H,4-5,7-8H2,1H3,(H,17,18,19)/t11-,12+
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US Patent
n/an/a 4n/an/an/an/a7.425



Pfizer Inc.

US Patent


Assay Description
Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...


US Patent US9035074 (2015)


BindingDB Entry DOI: 10.7270/Q26H4G56
More data for this
Ligand-Target Pair
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