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Compile Data Set for Download or QSAR

Found 1036 hits with Last Name = 'casimiro-garcia' and Initial = 'a'   
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
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM209866
PNG
(PF-06651600 | US9617258, Example 5)
Show SMILES C[C@H]1CC[C@H](CN1C(=O)C=C)Nc1ncnc2[nH]ccc12 |r|
Show InChI InChI=1/C15H19N5O/c1-3-13(21)20-8-11(5-4-10(20)2)19-15-12-6-7-16-14(12)17-9-18-15/h3,6-7,9-11H,1,4-5,8H2,2H3,(H2,16,17,18,19)/t10-,11+/s2
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0.0269n/an/an/an/an/an/a7.5n/a



Pfizer Worldwide R&D



Assay Description
Assay buffer was 20 mM HEPES, pH 7.5, 10 mM MgCl2, 0.01% BSA, 1 mM DTT, 0.0005% Tween 20, and 2% DMSO. Inactivation kinetic reactions were performed ...


ACS Chem Biol 11: 3442-3451 (2016)


Article DOI: 10.1021/acschembio.6b00677
BindingDB Entry DOI: 10.7270/Q2PN94F8
More data for this
Ligand-Target Pair
Tyrosine-protein kinase TXK (TXK)


(Homo sapiens (Human))
BDBM209866
PNG
(PF-06651600 | US9617258, Example 5)
Show SMILES C[C@H]1CC[C@H](CN1C(=O)C=C)Nc1ncnc2[nH]ccc12 |r|
Show InChI InChI=1/C15H19N5O/c1-3-13(21)20-8-11(5-4-10(20)2)19-15-12-6-7-16-14(12)17-9-18-15/h3,6-7,9-11H,1,4-5,8H2,2H3,(H2,16,17,18,19)/t10-,11+/s2
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0.131n/an/an/an/an/an/a7.5n/a



Pfizer Worldwide R&D



Assay Description
Assay buffer was 20 mM HEPES, pH 7.5, 10 mM MgCl2, 0.01% BSA, 1 mM DTT, 0.0005% Tween 20, and 2% DMSO. Inactivation kinetic reactions were performed ...


ACS Chem Biol 11: 3442-3451 (2016)


Article DOI: 10.1021/acschembio.6b00677
BindingDB Entry DOI: 10.7270/Q2PN94F8
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BMX


(Homo sapiens (Human))
BDBM209866
PNG
(PF-06651600 | US9617258, Example 5)
Show SMILES C[C@H]1CC[C@H](CN1C(=O)C=C)Nc1ncnc2[nH]ccc12 |r|
Show InChI InChI=1/C15H19N5O/c1-3-13(21)20-8-11(5-4-10(20)2)19-15-12-6-7-16-14(12)17-9-18-15/h3,6-7,9-11H,1,4-5,8H2,2H3,(H2,16,17,18,19)/t10-,11+/s2
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0.545n/an/an/an/an/an/a7.5n/a



Pfizer Worldwide R&D



Assay Description
Assay buffer was 20 mM HEPES, pH 7.5, 10 mM MgCl2, 0.01% BSA, 1 mM DTT, 0.0005% Tween 20, and 2% DMSO. Inactivation kinetic reactions were performed ...


ACS Chem Biol 11: 3442-3451 (2016)


Article DOI: 10.1021/acschembio.6b00677
BindingDB Entry DOI: 10.7270/Q2PN94F8
More data for this
Ligand-Target Pair
Tyrosine-protein kinase TEC


(Homo sapiens (Human))
BDBM209866
PNG
(PF-06651600 | US9617258, Example 5)
Show SMILES C[C@H]1CC[C@H](CN1C(=O)C=C)Nc1ncnc2[nH]ccc12 |r|
Show InChI InChI=1/C15H19N5O/c1-3-13(21)20-8-11(5-4-10(20)2)19-15-12-6-7-16-14(12)17-9-18-15/h3,6-7,9-11H,1,4-5,8H2,2H3,(H2,16,17,18,19)/t10-,11+/s2
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0.679n/an/an/an/an/an/a7.5n/a



Pfizer Worldwide R&D



Assay Description
Assay buffer was 20 mM HEPES, pH 7.5, 10 mM MgCl2, 0.01% BSA, 1 mM DTT, 0.0005% Tween 20, and 2% DMSO. Inactivation kinetic reactions were performed ...


ACS Chem Biol 11: 3442-3451 (2016)


Article DOI: 10.1021/acschembio.6b00677
BindingDB Entry DOI: 10.7270/Q2PN94F8
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50347563
PNG
(CHEMBL1801740)
Show SMILES CCc1nc2c(C)cc(CC(C)C)nc2n1[C@H]1CCc2cc(ccc12)-c1ccccc1-c1nnn[nH]1 |r|
Show InChI InChI=1S/C29H31N7/c1-5-26-31-27-18(4)15-21(14-17(2)3)30-29(27)36(26)25-13-11-20-16-19(10-12-23(20)25)22-8-6-7-9-24(22)28-32-34-35-33-28/h6-10,12,15-17,25H,5,11,13-14H2,1-4H3,(H,32,33,34,35)/t25-/m0/s1
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0.690n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human Angiotensin receptor 1


J Med Chem 54: 4219-33 (2011)


Article DOI: 10.1021/jm200409s
BindingDB Entry DOI: 10.7270/Q2SB463J
More data for this
Ligand-Target Pair
Mineralocorticoid receptor


(Homo sapiens (Human))
BDBM50398061
PNG
(CHEMBL2181928)
Show SMILES C[C@@H]1CN([C@@H](CO1)c1ccccc1)c1ccc2OCC(=O)Nc2n1 |r|
Show InChI InChI=1S/C18H19N3O3/c1-12-9-21(14(10-23-12)13-5-3-2-4-6-13)16-8-7-15-18(19-16)20-17(22)11-24-15/h2-8,12,14H,9-11H2,1H3,(H,19,20,22)/t12-,14+/m1/s1
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6.30n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 61: 1086-1097 (2018)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM209866
PNG
(PF-06651600 | US9617258, Example 5)
Show SMILES C[C@H]1CC[C@H](CN1C(=O)C=C)Nc1ncnc2[nH]ccc12 |r|
Show InChI InChI=1/C15H19N5O/c1-3-13(21)20-8-11(5-4-10(20)2)19-15-12-6-7-16-14(12)17-9-18-15/h3,6-7,9-11H,1,4-5,8H2,2H3,(H2,16,17,18,19)/t10-,11+/s2
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6.31n/an/an/an/an/an/a7.5n/a



Pfizer Worldwide R&D



Assay Description
Assay buffer was 20 mM HEPES, pH 7.5, 10 mM MgCl2, 0.01% BSA, 1 mM DTT, 0.0005% Tween 20, and 2% DMSO. Inactivation kinetic reactions were performed ...


ACS Chem Biol 11: 3442-3451 (2016)


Article DOI: 10.1021/acschembio.6b00677
BindingDB Entry DOI: 10.7270/Q2PN94F8
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Blk


(Homo sapiens (Human))
BDBM209866
PNG
(PF-06651600 | US9617258, Example 5)
Show SMILES C[C@H]1CC[C@H](CN1C(=O)C=C)Nc1ncnc2[nH]ccc12 |r|
Show InChI InChI=1/C15H19N5O/c1-3-13(21)20-8-11(5-4-10(20)2)19-15-12-6-7-16-14(12)17-9-18-15/h3,6-7,9-11H,1,4-5,8H2,2H3,(H2,16,17,18,19)/t10-,11+/s2
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32.4n/an/an/an/an/an/a7.5n/a



Pfizer Worldwide R&D



Assay Description
Assay buffer was 20 mM HEPES, pH 7.5, 10 mM MgCl2, 0.01% BSA, 1 mM DTT, 0.0005% Tween 20, and 2% DMSO. Inactivation kinetic reactions were performed ...


ACS Chem Biol 11: 3442-3451 (2016)


Article DOI: 10.1021/acschembio.6b00677
BindingDB Entry DOI: 10.7270/Q2PN94F8
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM209866
PNG
(PF-06651600 | US9617258, Example 5)
Show SMILES C[C@H]1CC[C@H](CN1C(=O)C=C)Nc1ncnc2[nH]ccc12 |r|
Show InChI InChI=1/C15H19N5O/c1-3-13(21)20-8-11(5-4-10(20)2)19-15-12-6-7-16-14(12)17-9-18-15/h3,6-7,9-11H,1,4-5,8H2,2H3,(H2,16,17,18,19)/t10-,11+/s2
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62.3n/an/an/an/an/an/a7.5n/a



Pfizer Worldwide R&D



Assay Description
Assay buffer was 20 mM HEPES, pH 7.5, 10 mM MgCl2, 0.01% BSA, 1 mM DTT, 0.0005% Tween 20, and 2% DMSO. Inactivation kinetic reactions were performed ...


ACS Chem Biol 11: 3442-3451 (2016)


Article DOI: 10.1021/acschembio.6b00677
BindingDB Entry DOI: 10.7270/Q2PN94F8
More data for this
Ligand-Target Pair
Mineralocorticoid receptor


(Homo sapiens (Human))
BDBM50443329
PNG
(CHEMBL3086027)
Show SMILES Cc1cn(c(C)n1)-c1ccc(CNS(=O)(=O)c2cc(F)ccc2F)cc1
Show InChI InChI=1S/C18H17F2N3O2S/c1-12-11-23(13(2)22-12)16-6-3-14(4-7-16)10-21-26(24,25)18-9-15(19)5-8-17(18)20/h3-9,11,21H,10H2,1-2H3
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113n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]aldosterone from GST-tagged human mineralocorticoid receptor ligand binding domain after 4 hrs by liquid scintillation counting


Bioorg Med Chem Lett 23: 6239-42 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.099
BindingDB Entry DOI: 10.7270/Q2JQ12FV
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50347563
PNG
(CHEMBL1801740)
Show SMILES CCc1nc2c(C)cc(CC(C)C)nc2n1[C@H]1CCc2cc(ccc12)-c1ccccc1-c1nnn[nH]1 |r|
Show InChI InChI=1S/C29H31N7/c1-5-26-31-27-18(4)15-21(14-17(2)3)30-29(27)36(26)25-13-11-20-16-19(10-12-23(20)25)22-8-6-7-9-24(22)28-32-34-35-33-28/h6-10,12,15-17,25H,5,11,13-14H2,1-4H3,(H,32,33,34,35)/t25-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human Angiotensin receptor 2


J Med Chem 54: 4219-33 (2011)


Article DOI: 10.1021/jm200409s
BindingDB Entry DOI: 10.7270/Q2SB463J
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50266775
PNG
((2R,4S)-4-(2-Chlorophenyl)-N1-(4-chlorophenyl)-4-h...)
Show SMILES O[C@@]1(C[C@@H](N(C1)C(=O)Nc1ccc(Cl)cc1)C(=O)Nc1ccc(cn1)-n1ccccc1=O)c1ccccc1Cl |r|
Show InChI InChI=1S/C28H23Cl2N5O4/c29-18-8-10-19(11-9-18)32-27(38)35-17-28(39,21-5-1-2-6-22(21)30)15-23(35)26(37)33-24-13-12-20(16-31-24)34-14-4-3-7-25(34)36/h1-14,16,23,39H,15,17H2,(H,32,38)(H,31,33,37)/t23-,28-/m1/s1
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n/an/a 0.0200n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human Factor-10a


Bioorg Med Chem 17: 2501-11 (2009)


Article DOI: 10.1016/j.bmc.2009.01.063
BindingDB Entry DOI: 10.7270/Q2RX9BXD
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50266920
PNG
((2R,4R)-N1-(4-Chlorophenyl)-4-ethoxy-4-ethyl-N2-(2...)
Show SMILES CCO[C@]1(CC)C[C@@H](N(C1)C(=O)Nc1ccc(Cl)cc1)C(=O)Nc1ccc(cc1F)-n1ccccc1=O |r|
Show InChI InChI=1S/C27H28ClFN4O4/c1-3-27(37-4-2)16-23(33(17-27)26(36)30-19-10-8-18(28)9-11-19)25(35)31-22-13-12-20(15-21(22)29)32-14-6-5-7-24(32)34/h5-15,23H,3-4,16-17H2,1-2H3,(H,30,36)(H,31,35)/t23-,27-/m1/s1
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n/an/a 0.0500n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human Factor-10a


Bioorg Med Chem 17: 2501-11 (2009)


Article DOI: 10.1016/j.bmc.2009.01.063
BindingDB Entry DOI: 10.7270/Q2RX9BXD
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50266921
PNG
((2R,4S)-N1-(4-Chlorophenyl)-N2-(2-fluoro-4-(2-oxop...)
Show SMILES O[C@@]1(C[C@@H](N(C1)C(=O)Nc1ccc(Cl)cc1)C(=O)Nc1ccc(cc1F)-n1ccccc1=O)c1ccccc1 |r|
Show InChI InChI=1S/C29H24ClFN4O4/c30-20-9-11-21(12-10-20)32-28(38)35-18-29(39,19-6-2-1-3-7-19)17-25(35)27(37)33-24-14-13-22(16-23(24)31)34-15-5-4-8-26(34)36/h1-16,25,39H,17-18H2,(H,32,38)(H,33,37)/t25-,29-/m1/s1
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n/an/a 0.0800n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human Factor-10a


Bioorg Med Chem 17: 2501-11 (2009)


Article DOI: 10.1016/j.bmc.2009.01.063
BindingDB Entry DOI: 10.7270/Q2RX9BXD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))
BDBM50266923
PNG
((2R,4S)-N1-(4-Chlorophenyl)-4-(3,4-difluorophenyl)...)
Show SMILES O[C@@]1(C[C@@H](N(C1)C(=O)Nc1ccc(Cl)cc1)C(=O)Nc1ccc(cn1)-n1ccccc1=O)c1ccc(F)c(F)c1 |r|
Show InChI InChI=1S/C28H22ClF2N5O4/c29-18-5-7-19(8-6-18)33-27(39)36-16-28(40,17-4-10-21(30)22(31)13-17)14-23(36)26(38)34-24-11-9-20(15-32-24)35-12-2-1-3-25(35)37/h1-13,15,23,40H,14,16H2,(H,33,39)(H,32,34,38)/t23-,28-/m1/s1
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n/an/a 0.0800n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human Factor-10a


Bioorg Med Chem 17: 2501-11 (2009)


Article DOI: 10.1016/j.bmc.2009.01.063
BindingDB Entry DOI: 10.7270/Q2RX9BXD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM316739
PNG
(2-[(1-acryloylpiperidin-4-yl)amino]-N-(3,3-difluor...)
Show SMILES FC1(F)CCCC(C1)NC(=O)c1c[nH]c2ncc(NC3CCN(CC3)C(=O)C=C)nc12
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US Patent
n/an/a 0.100n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US9617258 (2017)


BindingDB Entry DOI: 10.7270/Q2JD4ZWG
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM316746
PNG
(2-[(1-acryloylpiperidin-4-yl)amino]-N-(3-fluorocyc...)
Show SMILES FC1CC(C1)NC(=O)c1c[nH]c2ncc(NC3CCN(CC3)C(=O)C=C)nc12 |(-8.91,2.66,;-7.82,1.57,;-6.28,1.57,;-6.28,.03,;-7.82,.03,;-5.19,-1.06,;-3.7,-.66,;-3.3,.83,;-2.61,-1.75,;-2.77,-3.28,;-1.37,-3.91,;-.33,-2.76,;1.21,-2.76,;1.98,-1.43,;1.21,-.09,;1.98,1.24,;3.52,1.24,;4.29,-.09,;5.83,-.09,;6.6,1.24,;5.83,2.57,;4.29,2.57,;8.14,1.24,;8.91,-.09,;8.91,2.57,;8.14,3.91,;-.33,-.09,;-1.1,-1.43,)|
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n/an/a<0.100n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US9617258 (2017)


BindingDB Entry DOI: 10.7270/Q2JD4ZWG
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM316743
PNG
(2-[(1-acryloylpiperidin-4-yl)amino]-N-(4,4,4-trifl...)
Show SMILES FC(F)(F)CCCNC(=O)c1c[nH]c2ncc(NC3CCN(CC3)C(=O)C=C)nc12
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n/an/a 0.100n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US9617258 (2017)


BindingDB Entry DOI: 10.7270/Q2JD4ZWG
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM316745
PNG
(2-[(1-acryloylpiperidin-4-yl)amino]-N-(3-cyanoprop...)
Show SMILES C=CC(=O)N1CCC(CC1)Nc1cnc2[nH]cc(C(=O)NCCCC#N)c2n1
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n/an/a 0.100n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US9617258 (2017)


BindingDB Entry DOI: 10.7270/Q2JD4ZWG
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM316711
PNG
(5-{2-[(1-acryloylpiperidin-4-yl)amino]-5H-pyrrolo[...)
Show SMILES C=CC(=O)N1CCC(CC1)Nc1cnc2[nH]cc(-c3cncc(c3)C#N)c2n1
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Pfizer Inc.

US Patent




US Patent US9617258 (2017)


BindingDB Entry DOI: 10.7270/Q2JD4ZWG
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM316840
PNG
(US9617258, Example 343)
Show SMILES C=CC(=O)N1CCC(CC1)Nc1cnc2[nH]cc(C(=O)NCC#C)c2n1
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Pfizer Inc.

US Patent




US Patent US9617258 (2017)


BindingDB Entry DOI: 10.7270/Q2JD4ZWG
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50266924
PNG
((2R,4S)-N1-(4-Chlorophenyl)-4-(2,4-difluorophenyl)...)
Show SMILES O[C@@]1(C[C@@H](N(C1)C(=O)Nc1ccc(Cl)cc1)C(=O)Nc1ccc(cn1)-n1ccccc1=O)c1ccc(F)cc1F |r|
Show InChI InChI=1S/C28H22ClF2N5O4/c29-17-4-7-19(8-5-17)33-27(39)36-16-28(40,21-10-6-18(30)13-22(21)31)14-23(36)26(38)34-24-11-9-20(15-32-24)35-12-2-1-3-25(35)37/h1-13,15,23,40H,14,16H2,(H,33,39)(H,32,34,38)/t23-,28-/m1/s1
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n/an/a 0.100n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human Factor-10a


Bioorg Med Chem 17: 2501-11 (2009)


Article DOI: 10.1016/j.bmc.2009.01.063
BindingDB Entry DOI: 10.7270/Q2RX9BXD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM316774
PNG
(2-[(1-acryloylpiperidin-4-yl)amino]-N-(cyclopentyl...)
Show SMILES C=CC(=O)N1CCC(CC1)Nc1cnc2[nH]cc(C(=O)NCC3CCCC3)c2n1
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Pfizer Inc.

US Patent




US Patent US9617258 (2017)


BindingDB Entry DOI: 10.7270/Q2JD4ZWG
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM316515
PNG
(US9617258, Example 3)
Show SMILES Clc1c[nH]c2ncnc(N[C@@H]3CCCN(C3)C(=O)C=C)c12 |r|
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Pfizer Inc.

US Patent




US Patent US9617258 (2017)


BindingDB Entry DOI: 10.7270/Q2JD4ZWG
More data for this
Ligand-Target Pair
Coagulation factor X


(Oryctolagus cuniculus)
BDBM50266924
PNG
((2R,4S)-N1-(4-Chlorophenyl)-4-(2,4-difluorophenyl)...)
Show SMILES O[C@@]1(C[C@@H](N(C1)C(=O)Nc1ccc(Cl)cc1)C(=O)Nc1ccc(cn1)-n1ccccc1=O)c1ccc(F)cc1F |r|
Show InChI InChI=1S/C28H22ClF2N5O4/c29-17-4-7-19(8-5-17)33-27(39)36-16-28(40,21-10-6-18(30)13-22(21)31)14-23(36)26(38)34-24-11-9-20(15-32-24)35-12-2-1-3-25(35)37/h1-13,15,23,40H,14,16H2,(H,33,39)(H,32,34,38)/t23-,28-/m1/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of rabbit F10a


Bioorg Med Chem 17: 2501-11 (2009)


Article DOI: 10.1016/j.bmc.2009.01.063
BindingDB Entry DOI: 10.7270/Q2RX9BXD
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50266773
PNG
((2R,4S)-N1-(4-Chlorophenyl)-4-hydroxy-N2-(5-(2-oxo...)
Show SMILES Cc1ccccc1[C@@]1(O)C[C@@H](N(C1)C(=O)Nc1ccc(Cl)cc1)C(=O)Nc1ccc(cn1)-n1ccccc1=O |r|
Show InChI InChI=1S/C29H26ClN5O4/c1-19-6-2-3-7-23(19)29(39)16-24(35(18-29)28(38)32-21-11-9-20(30)10-12-21)27(37)33-25-14-13-22(17-31-25)34-15-5-4-8-26(34)36/h2-15,17,24,39H,16,18H2,1H3,(H,32,38)(H,31,33,37)/t24-,29-/m1/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human Factor-10a


Bioorg Med Chem 17: 2501-11 (2009)


Article DOI: 10.1016/j.bmc.2009.01.063
BindingDB Entry DOI: 10.7270/Q2RX9BXD
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50328726
PNG
((2R,4R)-N1-(4-chlorophenyl)-N2-(3-fluoro-2'-(methy...)
Show SMILES CO[C@@H]1C[C@@H](N(C1)C(=O)Nc1ccc(Cl)cc1)C(=O)Nc1ccc(cc1F)-c1ccccc1S(C)(=O)=O |r|
Show InChI InChI=1S/C26H25ClFN3O5S/c1-36-19-14-23(31(15-19)26(33)29-18-10-8-17(27)9-11-18)25(32)30-22-12-7-16(13-21(22)28)20-5-3-4-6-24(20)37(2,34)35/h3-13,19,23H,14-15H2,1-2H3,(H,29,33)(H,30,32)/t19-,23-/m1/s1
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n/an/a 0.160n/an/an/an/an/an/a



Pfizer Global Research and Development,



Assay Description
FXa inhibition were determined by using an inhibition assay.


Chem Biol Drug Des 69: 444-50 (2007)


Article DOI: 10.1111/j.1747-0285.2007.00520.x
BindingDB Entry DOI: 10.7270/Q2PZ5799
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))
BDBM50266922
PNG
((2R,4S)-N1-(4-Chlorophenyl)-4-(4-fluorophenyl)-4-h...)
Show SMILES O[C@@]1(C[C@@H](N(C1)C(=O)Nc1ccc(Cl)cc1)C(=O)Nc1ccc(cn1)-n1ccccc1=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C28H23ClFN5O4/c29-19-6-10-21(11-7-19)32-27(38)35-17-28(39,18-4-8-20(30)9-5-18)15-23(35)26(37)33-24-13-12-22(16-31-24)34-14-2-1-3-25(34)36/h1-14,16,23,39H,15,17H2,(H,32,38)(H,31,33,37)/t23-,28-/m1/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human Factor-10a


Bioorg Med Chem 17: 2501-11 (2009)


Article DOI: 10.1016/j.bmc.2009.01.063
BindingDB Entry DOI: 10.7270/Q2RX9BXD
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50266893
PNG
((2R,4R)-N1-(4-Chlorophenyl)-4-ethyl-N2-(2-fluoro-4...)
Show SMILES CC[C@@]1(O)C[C@@H](N(C1)C(=O)Nc1ccc(Cl)cc1)C(=O)Nc1ccc(cc1F)-n1ccccc1=O |r|
Show InChI InChI=1S/C25H24ClFN4O4/c1-2-25(35)14-21(31(15-25)24(34)28-17-8-6-16(26)7-9-17)23(33)29-20-11-10-18(13-19(20)27)30-12-4-3-5-22(30)32/h3-13,21,35H,2,14-15H2,1H3,(H,28,34)(H,29,33)/t21-,25-/m1/s1
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n/an/a 0.180n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human Factor-10a


Bioorg Med Chem 17: 2501-11 (2009)


Article DOI: 10.1016/j.bmc.2009.01.063
BindingDB Entry DOI: 10.7270/Q2RX9BXD
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50266743
PNG
((2R,4S)-N1-(4-Chlorophenyl)-4-hydroxy-N2-(5-(2-oxo...)
Show SMILES Cc1ccc(cc1)[C@@]1(O)C[C@@H](N(C1)C(=O)Nc1ccc(Cl)cc1)C(=O)Nc1ccc(cn1)-n1ccccc1=O |r|
Show InChI InChI=1S/C29H26ClN5O4/c1-19-5-7-20(8-6-19)29(39)16-24(35(18-29)28(38)32-22-11-9-21(30)10-12-22)27(37)33-25-14-13-23(17-31-25)34-15-3-2-4-26(34)36/h2-15,17,24,39H,16,18H2,1H3,(H,32,38)(H,31,33,37)/t24-,29-/m1/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human Factor-10a


Bioorg Med Chem 17: 2501-11 (2009)


Article DOI: 10.1016/j.bmc.2009.01.063
BindingDB Entry DOI: 10.7270/Q2RX9BXD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM316741
PNG
(2-[(1-acryloylpiperidin-4-yl)amino]-N-[(3,3-difluo...)
Show SMILES FC1(F)CC(CNC(=O)c2c[nH]c3ncc(NC4CCN(CC4)C(=O)C=C)nc23)C1
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Pfizer Inc.

US Patent




US Patent US9617258 (2017)


BindingDB Entry DOI: 10.7270/Q2JD4ZWG
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM316744
PNG
(2-[(1-acryloylpiperidin-4-yl)amino]-N-[(2R)-4,4,4-...)
Show SMILES C[C@@H](CNC(=O)c1c[nH]c2ncc(NC3CCN(CC3)C(=O)C=C)nc12)CC(F)(F)F |r|
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Pfizer Inc.

US Patent




US Patent US9617258 (2017)


BindingDB Entry DOI: 10.7270/Q2JD4ZWG
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM316740
PNG
(2-[(1-acryloylpiperidin-4-yl)amino]-N-[(1R,2R)-2-f...)
Show SMILES F[C@@H]1CCC[C@H]1NC(=O)c1c[nH]c2ncc(NC3CCN(CC3)C(=O)C=C)nc12 |r|
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Pfizer Inc.

US Patent




US Patent US9617258 (2017)


BindingDB Entry DOI: 10.7270/Q2JD4ZWG
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM316736
PNG
(2-[(1-acryloylpiperidin-4-yl)amino]-N-[(1R,2R)-2-(...)
Show SMILES FC(F)(F)[C@@H]1C[C@H]1NC(=O)c1c[nH]c2ncc(NC3CCN(CC3)C(=O)C=C)nc12 |r|
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Pfizer Inc.

US Patent




US Patent US9617258 (2017)


BindingDB Entry DOI: 10.7270/Q2JD4ZWG
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM316794
PNG
(2-{[(3R,4R)-1-acryloyl-3-fluoropiperidin-4-yl]amin...)
Show SMILES CC(C)NC(=O)c1c[nH]c2ncc(N[C@@H]3CCN(C[C@H]3F)C(=O)C=C)nc12 |r|
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Pfizer Inc.

US Patent




US Patent US9617258 (2017)


BindingDB Entry DOI: 10.7270/Q2JD4ZWG
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM316792
PNG
(2-[(1-acryloylpiperidin-4-yl)amino]-N-(1-cycloprop...)
Show SMILES CC(NC(=O)c1c[nH]c2ncc(NC3CCN(CC3)C(=O)C=C)nc12)C1CC1
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Pfizer Inc.

US Patent




US Patent US9617258 (2017)


BindingDB Entry DOI: 10.7270/Q2JD4ZWG
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM316786
PNG
(2-[(1-acryloylpiperidin-4-yl)amino]-N-(2,2-difluor...)
Show SMILES CC(F)(F)CNC(=O)c1c[nH]c2ncc(NC3CCN(CC3)C(=O)C=C)nc12
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Pfizer Inc.

US Patent




US Patent US9617258 (2017)


BindingDB Entry DOI: 10.7270/Q2JD4ZWG
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM316784
PNG
(2-[(1-acryloylpiperidin-4-yl)amino]-N-cyclobutyl-5...)
Show SMILES C=CC(=O)N1CCC(CC1)Nc1cnc2[nH]cc(C(=O)NC3CCC3)c2n1
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Pfizer Inc.

US Patent




US Patent US9617258 (2017)


BindingDB Entry DOI: 10.7270/Q2JD4ZWG
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM316782
PNG
(2-[(1-acryloylpiperidin-4-yl)amino]-N-cyclohexyl-5...)
Show SMILES C=CC(=O)N1CCC(CC1)Nc1cnc2[nH]cc(C(=O)NC3CCCCC3)c2n1
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Pfizer Inc.

US Patent




US Patent US9617258 (2017)


BindingDB Entry DOI: 10.7270/Q2JD4ZWG
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM316778
PNG
(2-[(1-acryloylpiperidin-4-yl)amino]-N-[(2R)-pentan...)
Show SMILES CCC[C@@H](C)NC(=O)c1c[nH]c2ncc(NC3CCN(CC3)C(=O)C=C)nc12 |r|
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Pfizer Inc.

US Patent




US Patent US9617258 (2017)


BindingDB Entry DOI: 10.7270/Q2JD4ZWG
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM316776
PNG
(2-[(1-acryloylpiperidin-4-yl)amino]-N-(2-methylpro...)
Show SMILES CC(C)CNC(=O)c1c[nH]c2ncc(NC3CCN(CC3)C(=O)C=C)nc12
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Pfizer Inc.

US Patent




US Patent US9617258 (2017)


BindingDB Entry DOI: 10.7270/Q2JD4ZWG
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM316766
PNG
(2-[(1-acryloylpiperidin-4-yl)amino]-N-(2-cyanoethy...)
Show SMILES C=CC(=O)N1CCC(CC1)Nc1cnc2[nH]cc(C(=O)NCCC#N)c2n1
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Pfizer Inc.

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US Patent US9617258 (2017)


BindingDB Entry DOI: 10.7270/Q2JD4ZWG
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM316836
PNG
(US9617258, Example 339)
Show SMILES CC(C)NC(=O)c1c[nH]c2ncc(OC3CCN(CC3)C(=O)C=C)nc12
PDB

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Pfizer Inc.

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US Patent US9617258 (2017)


BindingDB Entry DOI: 10.7270/Q2JD4ZWG
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM316530
PNG
(US9617258, Example 18)
Show SMILES C[C@H]1CC[C@H](CN1C(=O)C=C)Nc1ncnc2[nH]cc(Cl)c12 |r|
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Pfizer Inc.

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US Patent US9617258 (2017)


BindingDB Entry DOI: 10.7270/Q2JD4ZWG
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM316514
PNG
(US9617258, Example 2)
Show SMILES Clc1c[nH]c2nccc(N[C@@H]3CCCN(C3)C(=O)C=C)c12 |r|
PDB

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n/an/a 0.200n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US9617258 (2017)


BindingDB Entry DOI: 10.7270/Q2JD4ZWG
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM316513
PNG
(US9617258, Example 1)
Show SMILES C=CC(=O)N1CCC[C@H](C1)Nc1ccnc2[nH]cc(C#N)c12 |r|
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Pfizer Inc.

US Patent




US Patent US9617258 (2017)


BindingDB Entry DOI: 10.7270/Q2JD4ZWG
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM316673
PNG
(2-[(1-acryloylpiperidin-4-yl)amino]-N-(propan-2-yl...)
Show SMILES CC(C)NC(=O)c1c[nH]c2ncc(NC3CCN(CC3)C(=O)C=C)nc12
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Pfizer Inc.

US Patent




US Patent US9617258 (2017)


BindingDB Entry DOI: 10.7270/Q2JD4ZWG
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM316716
PNG
(1-(4-{[7-(2-fluoropyridin-4-yl)-5H-pyrrolo[2,3-b]p...)
Show SMILES Fc1cc(ccn1)-c1c[nH]c2ncc(NC3CCN(CC3)C(=O)C=C)nc12
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Pfizer Inc.

US Patent




US Patent US9617258 (2017)


BindingDB Entry DOI: 10.7270/Q2JD4ZWG
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM316714
PNG
(1-{4-[(7-phenyl-5H-pyrrolo[2,3-b]pyrazin-2-yl)amin...)
Show SMILES C=CC(=O)N1CCC(CC1)Nc1cnc2[nH]cc(-c3ccccc3)c2n1
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Pfizer Inc.

US Patent




US Patent US9617258 (2017)


BindingDB Entry DOI: 10.7270/Q2JD4ZWG
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM316768
PNG
(2-[(1-acryloylpiperidin-4-yl)amino]-N-[(2R)-1 -cya...)
Show SMILES CC[C@H](CC#N)NC(=O)c1c[nH]c2ncc(NC3CCN(CC3)C(=O)C=C)nc12 |r|
PDB

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Pfizer Inc.

US Patent




US Patent US9617258 (2017)


BindingDB Entry DOI: 10.7270/Q2JD4ZWG
More data for this
Ligand-Target Pair
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