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Compile Data Set for Download or QSAR

Found 366 hits with Last Name = 'wright' and Initial = 'k'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
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
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50343152
PNG
(CHEMBL1773196 | N-(3-(3-((R)-3-(diisopropylamino)-...)
Show SMILES CC(C)N(CC[C@H](c1ccccc1)c1cc(CCCNC(=O)Cc2cccc(CC(C)(C)NC[C@H](O)c3ccc(O)c(CO)c3)c2)ccc1O)C(C)C |r|
Show InChI InChI=1S/C45H61N3O5/c1-31(2)48(32(3)4)23-21-39(36-15-8-7-9-16-36)40-25-33(17-19-42(40)51)14-11-22-46-44(53)26-34-12-10-13-35(24-34)28-45(5,6)47-29-43(52)37-18-20-41(50)38(27-37)30-49/h7-10,12-13,15-20,24-25,27,31-32,39,43,47,49-52H,11,14,21-23,26,28-30H2,1-6H3,(H,46,53)/t39-,43+/m1/s1
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0.0910n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methyl Scopolamine from human muscarinic M3 receptor expressed in CHO cells by scintillation proximity assay


Bioorg Med Chem Lett 21: 2759-63 (2011)


Article DOI: 10.1016/j.bmcl.2010.10.132
BindingDB Entry DOI: 10.7270/Q2G73F1B
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
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50128835
PNG
(CHEMBL3629360)
Show SMILES O[C@@H](CNCCc1ccc(CCN2CCC(Cn3cnc(n3)[C@@](O)(C3CCCCC3)c3ccccc3)CC2)cc1)c1ccc(O)c2[nH]c(=O)ccc12 |r|
Show InChI InChI=1/C42H52N6O4/c49-37-17-15-35(36-16-18-39(51)45-40(36)37)38(50)27-43-23-19-30-11-13-31(14-12-30)20-24-47-25-21-32(22-26-47)28-48-29-44-41(46-48)42(52,33-7-3-1-4-8-33)34-9-5-2-6-10-34/h1,3-4,7-8,11-18,29,32,34,38,43,49-50,52H,2,5-6,9-10,19-28H2,(H,45,51)/t38-,42-/s2
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0.140n/an/an/an/an/an/an/an/a



Pfizer

Curated by ChEMBL


Assay Description
Antagonist activity at muscarinic M2 receptor (unknown origin)


Bioorg Med Chem Lett 25: 5121-6 (2015)


BindingDB Entry DOI: 10.7270/Q2JQ12V7
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50128835
PNG
(CHEMBL3629360)
Show SMILES O[C@@H](CNCCc1ccc(CCN2CCC(Cn3cnc(n3)[C@@](O)(C3CCCCC3)c3ccccc3)CC2)cc1)c1ccc(O)c2[nH]c(=O)ccc12 |r|
Show InChI InChI=1/C42H52N6O4/c49-37-17-15-35(36-16-18-39(51)45-40(36)37)38(50)27-43-23-19-30-11-13-31(14-12-30)20-24-47-25-21-32(22-26-47)28-48-29-44-41(46-48)42(52,33-7-3-1-4-8-33)34-9-5-2-6-10-34/h1,3-4,7-8,11-18,29,32,34,38,43,49-50,52H,2,5-6,9-10,19-28H2,(H,45,51)/t38-,42-/s2
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0.160n/an/an/an/an/an/an/an/a



Pfizer

Curated by ChEMBL


Assay Description
Antagonist activity at muscarinic M1 receptor (unknown origin)


Bioorg Med Chem Lett 25: 5121-6 (2015)


BindingDB Entry DOI: 10.7270/Q2JQ12V7
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50343153
PNG
(CHEMBL1773197 | N-(3-(3-((R)-3-(diisopropylamino)-...)
Show SMILES CC(C)N(CC[C@H](c1ccccc1)c1cc(CCCNC(=O)Cc2cccc(CC(C)(C)NC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)c2)ccc1O)C(C)C |r|
Show InChI InChI=1S/C45H62N4O6S/c1-31(2)49(32(3)4)24-22-38(36-16-9-8-10-17-36)39-26-33(18-20-41(39)50)15-12-23-46-44(53)27-34-13-11-14-35(25-34)29-45(5,6)47-30-43(52)37-19-21-42(51)40(28-37)48-56(7,54)55/h8-11,13-14,16-21,25-26,28,31-32,38,43,47-48,50-52H,12,15,22-24,27,29-30H2,1-7H3,(H,46,53)/t38-,43+/m1/s1
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0.276n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methyl Scopolamine from human muscarinic M3 receptor expressed in CHO cells by scintillation proximity assay


Bioorg Med Chem Lett 21: 2759-63 (2011)


Article DOI: 10.1016/j.bmcl.2010.10.132
BindingDB Entry DOI: 10.7270/Q2G73F1B
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50128835
PNG
(CHEMBL3629360)
Show SMILES O[C@@H](CNCCc1ccc(CCN2CCC(Cn3cnc(n3)[C@@](O)(C3CCCCC3)c3ccccc3)CC2)cc1)c1ccc(O)c2[nH]c(=O)ccc12 |r|
Show InChI InChI=1/C42H52N6O4/c49-37-17-15-35(36-16-18-39(51)45-40(36)37)38(50)27-43-23-19-30-11-13-31(14-12-30)20-24-47-25-21-32(22-26-47)28-48-29-44-41(46-48)42(52,33-7-3-1-4-8-33)34-9-5-2-6-10-34/h1,3-4,7-8,11-18,29,32,34,38,43,49-50,52H,2,5-6,9-10,19-28H2,(H,45,51)/t38-,42-/s2
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0.290n/an/an/an/an/an/an/an/a



Pfizer

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methyl scopolamine from human cloned muscarinic M3 receptor by dilution method


Bioorg Med Chem Lett 25: 5121-6 (2015)


BindingDB Entry DOI: 10.7270/Q2JQ12V7
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50343161
PNG
(5-((R)-2-(4-(4-(3-((R)-3-(diisopropylamino)-1-phen...)
Show SMILES CC(C)N(CC[C@H](c1ccccc1)c1cc(CCCCOc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)ccc1O)C(C)C |r|
Show InChI InChI=1S/C44H55N3O5/c1-30(2)47(31(3)4)26-24-36(34-11-6-5-7-12-34)39-28-33(15-20-40(39)48)10-8-9-27-52-35-16-13-32(14-17-35)23-25-45-29-42(50)37-18-21-41(49)44-38(37)19-22-43(51)46-44/h5-7,11-22,28,30-31,36,42,45,48-50H,8-10,23-27,29H2,1-4H3,(H,46,51)/t36-,42+/m1/s1
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0.305n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methyl Scopolamine from human muscarinic M3 receptor expressed in CHO cells by scintillation proximity assay


Bioorg Med Chem Lett 21: 2759-63 (2011)


Article DOI: 10.1016/j.bmcl.2010.10.132
BindingDB Entry DOI: 10.7270/Q2G73F1B
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50343161
PNG
(5-((R)-2-(4-(4-(3-((R)-3-(diisopropylamino)-1-phen...)
Show SMILES CC(C)N(CC[C@H](c1ccccc1)c1cc(CCCCOc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)ccc1O)C(C)C |r|
Show InChI InChI=1S/C44H55N3O5/c1-30(2)47(31(3)4)26-24-36(34-11-6-5-7-12-34)39-28-33(15-20-40(39)48)10-8-9-27-52-35-16-13-32(14-17-35)23-25-45-29-42(50)37-18-21-41(49)44-38(37)19-22-43(51)46-44/h5-7,11-22,28,30-31,36,42,45,48-50H,8-10,23-27,29H2,1-4H3,(H,46,51)/t36-,42+/m1/s1
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0.310n/an/an/an/an/an/an/an/a



Pfizer

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methyl scopolamine from human cloned muscarinic M3 receptor by dilution method


Bioorg Med Chem Lett 25: 5121-6 (2015)


BindingDB Entry DOI: 10.7270/Q2JQ12V7
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50128837
PNG
(CHEMBL3629354)
Show SMILES CN1CCC(Cn2cnc(n2)C(O)(c2ccccc2)c2ccccc2)CC1
Show InChI InChI=1S/C22H26N4O/c1-25-14-12-18(13-15-25)16-26-17-23-21(24-26)22(27,19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-11,17-18,27H,12-16H2,1H3
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0.340n/an/an/an/an/an/an/an/a



Pfizer

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methyl scopolamine from human cloned muscarinic M3 receptor by dilution method


Bioorg Med Chem Lett 25: 5121-6 (2015)


BindingDB Entry DOI: 10.7270/Q2JQ12V7
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(Homo sapiens (Human))
BDBM50128835
PNG
(CHEMBL3629360)
Show SMILES O[C@@H](CNCCc1ccc(CCN2CCC(Cn3cnc(n3)[C@@](O)(C3CCCCC3)c3ccccc3)CC2)cc1)c1ccc(O)c2[nH]c(=O)ccc12 |r|
Show InChI InChI=1/C42H52N6O4/c49-37-17-15-35(36-16-18-39(51)45-40(36)37)38(50)27-43-23-19-30-11-13-31(14-12-30)20-24-47-25-21-32(22-26-47)28-48-29-44-41(46-48)42(52,33-7-3-1-4-8-33)34-9-5-2-6-10-34/h1,3-4,7-8,11-18,29,32,34,38,43,49-50,52H,2,5-6,9-10,19-28H2,(H,45,51)/t38-,42-/s2
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0.350n/an/an/an/an/an/an/an/a



Pfizer

Curated by ChEMBL


Assay Description
Antagonist activity at muscarinic M4 receptor (unknown origin)


Bioorg Med Chem Lett 25: 5121-6 (2015)


BindingDB Entry DOI: 10.7270/Q2JQ12V7
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50343154
PNG
(2-(3-((R)-2-((R)-2-(3,5-dihydroxyphenyl)-2-hydroxy...)
Show SMILES CC(C)N(CC[C@H](c1ccccc1)c1cc(CCCNC(=O)Cc2cccc(C[C@@H](C)NC[C@H](O)c3cc(O)cc(O)c3)c2)ccc1O)C(C)C |r|
Show InChI InChI=1S/C43H57N3O5/c1-29(2)46(30(3)4)20-18-39(35-14-7-6-8-15-35)40-23-32(16-17-41(40)49)13-10-19-44-43(51)24-34-12-9-11-33(22-34)21-31(5)45-28-42(50)36-25-37(47)27-38(48)26-36/h6-9,11-12,14-17,22-23,25-27,29-31,39,42,45,47-50H,10,13,18-21,24,28H2,1-5H3,(H,44,51)/t31-,39-,42+/m1/s1
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0.397n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methyl Scopolamine from human muscarinic M3 receptor expressed in CHO cells by scintillation proximity assay


Bioorg Med Chem Lett 21: 2759-63 (2011)


Article DOI: 10.1016/j.bmcl.2010.10.132
BindingDB Entry DOI: 10.7270/Q2G73F1B
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
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50343157
PNG
(CHEMBL1773264 | N-(5-((R)-2-(4-(4-(3-((R)-3-(diiso...)
Show SMILES CC(C)N(CC[C@H](c1ccccc1)c1cc(CCCCOc2ccc(CCNC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)cc2)ccc1O)C(C)C |r|
Show InChI InChI=1S/C42H57N3O6S/c1-30(2)45(31(3)4)25-23-37(34-12-7-6-8-13-34)38-27-33(16-20-40(38)46)11-9-10-26-51-36-18-14-32(15-19-36)22-24-43-29-42(48)35-17-21-41(47)39(28-35)44-52(5,49)50/h6-8,12-21,27-28,30-31,37,42-44,46-48H,9-11,22-26,29H2,1-5H3/t37-,42+/m1/s1
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0.634n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methyl Scopolamine from human muscarinic M3 receptor expressed in CHO cells by scintillation proximity assay


Bioorg Med Chem Lett 21: 2759-63 (2011)


Article DOI: 10.1016/j.bmcl.2010.10.132
BindingDB Entry DOI: 10.7270/Q2G73F1B
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
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50128830
PNG
(CHEMBL3629353)
Show SMILES O[C@@H](CNCCCCCCCCCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccc(O)c(Cl)c1)c1ccc(O)c2[nH]c(=O)ccc12 |r|
Show InChI InChI=1/C38H47ClN4O6/c39-31-24-26(12-15-33(31)44)28-10-6-7-11-32(28)41-38(48)49-27-18-22-43(23-19-27)21-9-5-3-1-2-4-8-20-40-25-35(46)29-13-16-34(45)37-30(29)14-17-36(47)42-37/h6-7,10-17,24,27,35,40,44-46H,1-5,8-9,18-23,25H2,(H,41,48)(H,42,47)/t35-/s2
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0.730n/an/an/an/an/an/an/an/a



Pfizer

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methyl scopolamine from human cloned muscarinic M3 receptor by dilution method


Bioorg Med Chem Lett 25: 5121-6 (2015)


BindingDB Entry DOI: 10.7270/Q2JQ12V7
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50343158
PNG
(2-((R)-3-(diisopropylamino)-1-phenylpropyl)-4-(4-(...)
Show SMILES CC(C)N(CC[C@H](c1ccccc1)c1cc(CCCCOc2ccc(CCNC[C@H](O)c3ccc(O)c(CO)c3)cc2)ccc1O)C(C)C |r|
Show InChI InChI=1S/C42H56N2O5/c1-30(2)44(31(3)4)24-22-38(34-11-6-5-7-12-34)39-26-33(15-19-41(39)47)10-8-9-25-49-37-17-13-32(14-18-37)21-23-43-28-42(48)35-16-20-40(46)36(27-35)29-45/h5-7,11-20,26-27,30-31,38,42-43,45-48H,8-10,21-25,28-29H2,1-4H3/t38-,42+/m1/s1
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0.765n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methyl Scopolamine from human muscarinic M3 receptor expressed in CHO cells by scintillation proximity assay


Bioorg Med Chem Lett 21: 2759-63 (2011)


Article DOI: 10.1016/j.bmcl.2010.10.132
BindingDB Entry DOI: 10.7270/Q2G73F1B
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50343160
PNG
(CHEMBL1773266 | N-(5-((R)-2-(6-(4-(3-((R)-3-(diiso...)
Show SMILES CC(C)N(CC[C@H](c1ccccc1)c1cc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)ccc1O)C(C)C |r|
Show InChI InChI=1S/C40H61N3O6S/c1-30(2)43(31(3)4)24-22-35(33-16-9-8-10-17-33)36-27-32(18-20-38(36)44)15-11-14-26-49-25-13-7-6-12-23-41-29-40(46)34-19-21-39(45)37(28-34)42-50(5,47)48/h8-10,16-21,27-28,30-31,35,40-42,44-46H,6-7,11-15,22-26,29H2,1-5H3/t35-,40+/m1/s1
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0.990n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methyl Scopolamine from human muscarinic M3 receptor expressed in CHO cells by scintillation proximity assay


Bioorg Med Chem Lett 21: 2759-63 (2011)


Article DOI: 10.1016/j.bmcl.2010.10.132
BindingDB Entry DOI: 10.7270/Q2G73F1B
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50128838
PNG
(CHEMBL3629355)
Show SMILES CN1CCC(Cn2cnc(n2)C(O)(C2CCCCC2)c2ccccc2)CC1
Show InChI InChI=1/C22H32N4O/c1-25-14-12-18(13-15-25)16-26-17-23-21(24-26)22(27,19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2,4-5,8-9,17-18,20,27H,3,6-7,10-16H2,1H3
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1.10n/an/an/an/an/an/an/an/a



Pfizer

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methyl scopolamine from human cloned muscarinic M3 receptor by dilution method


Bioorg Med Chem Lett 25: 5121-6 (2015)


BindingDB Entry DOI: 10.7270/Q2JQ12V7
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50128836
PNG
(CHEMBL143228)
Show SMILES CN1CCC(CC1)OC(=O)C(O)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C20H23NO3/c1-21-14-12-18(13-15-21)24-19(22)20(23,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18,23H,12-15H2,1H3
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1.10n/an/an/an/an/an/an/an/a



Pfizer

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methyl scopolamine from human cloned muscarinic M3 receptor by dilution method


Bioorg Med Chem Lett 25: 5121-6 (2015)


BindingDB Entry DOI: 10.7270/Q2JQ12V7
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1/M5 chimeric protein


(Homo sapiens (Human))
BDBM50128835
PNG
(CHEMBL3629360)
Show SMILES O[C@@H](CNCCc1ccc(CCN2CCC(Cn3cnc(n3)[C@@](O)(C3CCCCC3)c3ccccc3)CC2)cc1)c1ccc(O)c2[nH]c(=O)ccc12 |r|
Show InChI InChI=1/C42H52N6O4/c49-37-17-15-35(36-16-18-39(51)45-40(36)37)38(50)27-43-23-19-30-11-13-31(14-12-30)20-24-47-25-21-32(22-26-47)28-48-29-44-41(46-48)42(52,33-7-3-1-4-8-33)34-9-5-2-6-10-34/h1,3-4,7-8,11-18,29,32,34,38,43,49-50,52H,2,5-6,9-10,19-28H2,(H,45,51)/t38-,42-/s2
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1.10n/an/an/an/an/an/an/an/a



Pfizer

Curated by ChEMBL


Assay Description
Antagonist activity at muscarinic M5 receptor (unknown origin)


Bioorg Med Chem Lett 25: 5121-6 (2015)


BindingDB Entry DOI: 10.7270/Q2JQ12V7
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50343156
PNG
(CHEMBL1773263 | N-(3-(3-((R)-3-(diisopropylamino)-...)
Show SMILES CC(C)N(CC[C@H](c1ccccc1)c1cc(CCCNC(=O)CCCCCCCCCCNC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)ccc1O)C(C)C |r|
Show InChI InChI=1S/C44H68N4O6S/c1-33(2)48(34(3)4)29-26-38(36-19-13-12-14-20-36)39-30-35(22-24-41(39)49)18-17-28-46-44(52)21-15-10-8-6-7-9-11-16-27-45-32-43(51)37-23-25-42(50)40(31-37)47-55(5,53)54/h12-14,19-20,22-25,30-31,33-34,38,43,45,47,49-51H,6-11,15-18,21,26-29,32H2,1-5H3,(H,46,52)/t38-,43+/m1/s1
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1.5n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methyl Scopolamine from human muscarinic M3 receptor expressed in CHO cells by scintillation proximity assay


Bioorg Med Chem Lett 21: 2759-63 (2011)


Article DOI: 10.1016/j.bmcl.2010.10.132
BindingDB Entry DOI: 10.7270/Q2G73F1B
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50165008
PNG
((+)-(R)-2-(alpha-(2-(Diisopropylamino)ethyl)benzyl...)
Show SMILES CC(C)N(CC[C@H](c1ccccc1)c1cc(C)ccc1O)C(C)C
Show InChI InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s1
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3.60n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methyl Scopolamine from human muscarinic M3 receptor expressed in CHO cells by scintillation proximity assay


Bioorg Med Chem Lett 21: 2759-63 (2011)


Article DOI: 10.1016/j.bmcl.2010.10.132
BindingDB Entry DOI: 10.7270/Q2G73F1B
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50128834
PNG
(CHEMBL3629359)
Show SMILES O[C@@H](CNCCCCCCCCCN1CCC(Cn2cnc(n2)[C@@](O)(C2CCCCC2)c2ccccc2)CC1)c1ccc(O)c2[nH]c(=O)ccc12 |r|
Show InChI InChI=1/C41H58N6O4/c48-36-20-18-34(35-19-21-38(50)44-39(35)36)37(49)28-42-24-12-4-2-1-3-5-13-25-46-26-22-31(23-27-46)29-47-30-43-40(45-47)41(51,32-14-8-6-9-15-32)33-16-10-7-11-17-33/h6,8-9,14-15,18-21,30-31,33,37,42,48-49,51H,1-5,7,10-13,16-17,22-29H2,(H,44,50)/t37-,41-/s2
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3.70n/an/an/an/an/an/an/an/a



Pfizer

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methyl scopolamine from human cloned muscarinic M3 receptor by dilution method


Bioorg Med Chem Lett 25: 5121-6 (2015)


BindingDB Entry DOI: 10.7270/Q2JQ12V7
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50128831
PNG
(CHEMBL3629356)
Show SMILES O[C@@H](CNCCCCCCCCCN1CCC(Cn2cnc(n2)C(O)(c2ccccc2)c2ccccc2)CC1)c1ccc(O)c2[nH]c(=O)ccc12 |r|
Show InChI InChI=1/C41H52N6O4/c48-36-20-18-34(35-19-21-38(50)44-39(35)36)37(49)28-42-24-12-4-2-1-3-5-13-25-46-26-22-31(23-27-46)29-47-30-43-40(45-47)41(51,32-14-8-6-9-15-32)33-16-10-7-11-17-33/h6-11,14-21,30-31,37,42,48-49,51H,1-5,12-13,22-29H2,(H,44,50)/t37-/s2
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3.70n/an/an/an/an/an/an/an/a



Pfizer

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methyl scopolamine from human cloned muscarinic M3 receptor by dilution method


Bioorg Med Chem Lett 25: 5121-6 (2015)


BindingDB Entry DOI: 10.7270/Q2JQ12V7
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50343159
PNG
(4-((R)-2-(4-(4-(3-((R)-3-(diisopropylamino)-1-phen...)
Show SMILES CC(C)N(CC[C@H](c1ccccc1)c1cc(CCCCOc2ccc(CCNC[C@H](O)c3ccc(O)c(O)c3)cc2)ccc1O)C(C)C |r|
Show InChI InChI=1S/C41H54N2O5/c1-29(2)43(30(3)4)24-22-36(33-11-6-5-7-12-33)37-26-32(15-19-38(37)44)10-8-9-25-48-35-17-13-31(14-18-35)21-23-42-28-41(47)34-16-20-39(45)40(46)27-34/h5-7,11-20,26-27,29-30,36,41-42,44-47H,8-10,21-25,28H2,1-4H3/t36-,41+/m1/s1
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4.70n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methyl Scopolamine from human muscarinic M3 receptor expressed in CHO cells by scintillation proximity assay


Bioorg Med Chem Lett 21: 2759-63 (2011)


Article DOI: 10.1016/j.bmcl.2010.10.132
BindingDB Entry DOI: 10.7270/Q2G73F1B
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50343155
PNG
(CHEMBL1773262 | N-(5-((R)-2-(3-((R)-3-(diisopropyl...)
Show SMILES CC(C)N(CC[C@H](c1ccccc1)c1cc(CCNC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)ccc1O)C(C)C |r|
Show InChI InChI=1S/C32H45N3O5S/c1-22(2)35(23(3)4)18-16-27(25-9-7-6-8-10-25)28-19-24(11-13-30(28)36)15-17-33-21-32(38)26-12-14-31(37)29(20-26)34-41(5,39)40/h6-14,19-20,22-23,27,32-34,36-38H,15-18,21H2,1-5H3/t27-,32+/m1/s1
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6.10n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methyl Scopolamine from human muscarinic M3 receptor expressed in CHO cells by scintillation proximity assay


Bioorg Med Chem Lett 21: 2759-63 (2011)


Article DOI: 10.1016/j.bmcl.2010.10.132
BindingDB Entry DOI: 10.7270/Q2G73F1B
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
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50128833
PNG
(CHEMBL3629358)
Show SMILES O[C@@H](CNCCCCCCCCCN1CCC(Cn2cnc(n2)C(O)(C2CCCCC2)c2ccccc2)CC1)c1ccc(O)c2[nH]c(=O)ccc12 |r|
Show InChI InChI=1/C41H58N6O4/c48-36-20-18-34(35-19-21-38(50)44-39(35)36)37(49)28-42-24-12-4-2-1-3-5-13-25-46-26-22-31(23-27-46)29-47-30-43-40(45-47)41(51,32-14-8-6-9-15-32)33-16-10-7-11-17-33/h6,8-9,14-15,18-21,30-31,33,37,42,48-49,51H,1-5,7,10-13,16-17,22-29H2,(H,44,50)/t37-,41?/s2
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7.70n/an/an/an/an/an/an/an/a



Pfizer

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methyl scopolamine from human cloned muscarinic M3 receptor by dilution method


Bioorg Med Chem Lett 25: 5121-6 (2015)


BindingDB Entry DOI: 10.7270/Q2JQ12V7
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50128832
PNG
(CHEMBL3629357)
Show SMILES O[C@@H](CNCCc1ccc(CCN2CCC(Cn3cnc(n3)C(O)(c3ccccc3)c3ccccc3)CC2)cc1)c1ccc(O)c2[nH]c(=O)ccc12 |r|
Show InChI InChI=1/C42H46N6O4/c49-37-17-15-35(36-16-18-39(51)45-40(36)37)38(50)27-43-23-19-30-11-13-31(14-12-30)20-24-47-25-21-32(22-26-47)28-48-29-44-41(46-48)42(52,33-7-3-1-4-8-33)34-9-5-2-6-10-34/h1-18,29,32,38,43,49-50,52H,19-28H2,(H,45,51)/t38-/s2
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18n/an/an/an/an/an/an/an/a



Pfizer

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methyl scopolamine from human cloned muscarinic M3 receptor by dilution method


Bioorg Med Chem Lett 25: 5121-6 (2015)


BindingDB Entry DOI: 10.7270/Q2JQ12V7
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
PDB
MMDB

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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
Maternal embryonic leucine zipper kinase


(Homo sapiens (Human))
BDBM50185443
PNG
(CHEMBL3824328)
Show SMILES Fc1cc(ccc1-n1cc(cn1)-c1ccncc1OCC1CCNCC1)N1CCOCC1
Show InChI InChI=1S/C24H28FN5O2/c25-22-13-20(29-9-11-31-12-10-29)1-2-23(22)30-16-19(14-28-30)21-5-8-27-15-24(21)32-17-18-3-6-26-7-4-18/h1-2,5,8,13-16,18,26H,3-4,6-7,9-12,17H2
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n/an/a 0.300n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of MELK catalytic domain (unknown origin) preincubated for 20 mins followed by addition of KinEASE STK S1 peptide as substrate in presence...


J Med Chem 59: 4711-23 (2016)


BindingDB Entry DOI: 10.7270/Q2MK6FTG
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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n/an/a 0.346n/an/an/an/a7.425



Pfizer Worldwide R&D



Assay Description
Test compounds were solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. Compounds were diluted in DMSO to create an 11-point ...


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
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50316213
PNG
(4-((3-(2-(6-(2,2-diphenylethylamino)-9-((2R,3R,4S,...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(nc12)C(=O)NCCNC(=O)NCc1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C38H41N9O8/c1-2-39-34(50)30-28(48)29(49)36(55-30)47-21-44-27-31(42-20-26(23-9-5-3-6-10-23)24-11-7-4-8-12-24)45-32(46-33(27)47)35(51)40-17-18-41-38(54)43-19-22-13-15-25(16-14-22)37(52)53/h3-16,21,26,28-30,36,48-49H,2,17-20H2,1H3,(H,39,50)(H,40,51)(H,52,53)(H2,41,43,54)(H,42,45,46)/t28-,29+,30-,36+/m0/s1
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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
Agonist activity at adenosine A2A receptor in fMLP-stimulated human neutrophils assessed as inhibition of superoxide production by colorimetric analy...


Bioorg Med Chem Lett 19: 4471-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.027
BindingDB Entry DOI: 10.7270/Q2ST7Q0C
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50193995
PNG
(3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...)
Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |r|
Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1
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n/an/a 0.960n/an/an/an/a7.425



Pfizer Worldwide R&D



Assay Description
Test compounds were solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. Compounds were diluted in DMSO to create an 11-point ...


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
3D
3D Structure (crystal)
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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n/an/a 1n/an/an/an/a7.425



Pfizer Worldwide R&D



Assay Description
Test compounds were solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. Compounds were diluted in DMSO to create an 11-point ...


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
Maternal embryonic leucine zipper kinase


(Homo sapiens (Human))
BDBM50185439
PNG
(CHEMBL3823975)
Show SMILES CN1CCN(CC1)c1ccc(cc1)-n1cc(cn1)-c1ccncc1OC[C@H]1CC[C@H](N)CC1 |r,wU:29.33,wD:26.29,(15.54,-1.65,;14.31,-1.69,;13.51,-.37,;11.97,-.41,;11.23,-1.77,;12.04,-3.08,;13.58,-3.04,;9.69,-1.81,;8.89,-.5,;7.35,-.54,;6.62,-1.89,;7.42,-3.21,;8.96,-3.17,;5.09,-2.05,;4.06,-.91,;2.67,-1.54,;2.81,-3.06,;4.31,-3.38,;1.33,-.77,;1.33,.77,;,1.54,;-1.33,.77,;-1.33,-.77,;,-1.54,;-0,-3.08,;-1.34,-3.85,;-1.34,-5.39,;-2.68,-6.16,;-2.68,-7.7,;-1.34,-8.47,;-1.34,-9.7,;-.01,-7.7,;-.01,-6.16,)|
Show InChI InChI=1/C26H34N6O/c1-30-12-14-31(15-13-30)23-6-8-24(9-7-23)32-18-21(16-29-32)25-10-11-28-17-26(25)33-19-20-2-4-22(27)5-3-20/h6-11,16-18,20,22H,2-5,12-15,19,27H2,1H3/t20-,22-
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n/an/a 1n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of MELK catalytic domain (unknown origin) preincubated for 20 mins followed by addition of KinEASE STK S1 peptide as substrate in presence...


J Med Chem 59: 4711-23 (2016)


BindingDB Entry DOI: 10.7270/Q2MK6FTG
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase


(Homo sapiens (Human))
BDBM50185433
PNG
(CHEMBL3824068)
Show SMILES CN1CCN(CC1)c1ccc(cc1)-n1cc(cn1)-c1ccncc1OCC1CCNCC1
Show InChI InChI=1S/C25H32N6O/c1-29-12-14-30(15-13-29)22-2-4-23(5-3-22)31-18-21(16-28-31)24-8-11-27-17-25(24)32-19-20-6-9-26-10-7-20/h2-5,8,11,16-18,20,26H,6-7,9-10,12-15,19H2,1H3
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n/an/a 2n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of MELK catalytic domain (unknown origin) preincubated for 20 mins followed by addition of KinEASE STK S1 peptide as substrate in presence...


J Med Chem 59: 4711-23 (2016)


BindingDB Entry DOI: 10.7270/Q2MK6FTG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Leukotriene B4 receptor


(Homo sapiens (Human))
BDBM50215854
PNG
(CHEMBL301829)
Show SMILES O[C@@H]1[C@@H](Cc2ccccc2)COc2cc(ccc12)-c1cc(ccc1C(O)=O)C(F)(F)F
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n/an/a 2n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL




Bioorg Med Chem Lett 8: 1781-6 (1998)


BindingDB Entry DOI: 10.7270/Q2RR21F1
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase


(Homo sapiens (Human))
BDBM50185433
PNG
(CHEMBL3824068)
Show SMILES CN1CCN(CC1)c1ccc(cc1)-n1cc(cn1)-c1ccncc1OCC1CCNCC1
Show InChI InChI=1S/C25H32N6O/c1-29-12-14-30(15-13-29)22-2-4-23(5-3-22)31-18-21(16-28-31)24-8-11-27-17-25(24)32-19-20-6-9-26-10-7-20/h2-5,8,11,16-18,20,26H,6-7,9-10,12-15,19H2,1H3
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n/an/a 2n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Binding affinity to MELK (unknown origin) expressed in Escherichia coli by SPR analysis


J Med Chem 59: 4711-23 (2016)


BindingDB Entry DOI: 10.7270/Q2MK6FTG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Leukotriene B4 receptor


(Homo sapiens (Human))
BDBM50215854
PNG
(CHEMBL301829)
Show SMILES O[C@@H]1[C@@H](Cc2ccccc2)COc2cc(ccc12)-c1cc(ccc1C(O)=O)C(F)(F)F
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n/an/a 2.40n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL




Bioorg Med Chem Lett 8: 1781-6 (1998)


BindingDB Entry DOI: 10.7270/Q2RR21F1
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50193995
PNG
(3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...)
Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |r|
Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1
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n/an/a 2.60n/an/an/an/a7.425



Pfizer Worldwide R&D



Assay Description
Test compounds were solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. Compounds were diluted in DMSO to create an 11-point ...


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
3D
3D Structure (crystal)
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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n/an/a 2.70n/an/an/an/a7.425



Pfizer Worldwide R&D



Assay Description
Test compounds were solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. Compounds were diluted in DMSO to create an 11-point ...


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
Leukotriene B4 receptor


(Homo sapiens (Human))
BDBM50215738
PNG
(CHEMBL52675)
Show SMILES O[C@@H]1[C@@H](Cc2ccccc2)COc2cc(ccc12)-c1cc(F)ccc1C(O)=O
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n/an/a 3n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL




Bioorg Med Chem Lett 8: 1781-6 (1998)


BindingDB Entry DOI: 10.7270/Q2RR21F1
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50193995
PNG
(3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...)
Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |r|
Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1
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n/an/a 3.10n/an/an/an/a7.425



Pfizer Worldwide R&D



Assay Description
Test compounds were solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. Compounds were diluted in DMSO to create an 11-point ...


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
3D
3D Structure (crystal)
Leukotriene B4 receptor


(Homo sapiens (Human))
BDBM50215863
PNG
(CHEMBL52449)
Show SMILES O[C@@H]1[C@@H](Cc2ccccc2)COc2cc(ccc12)-c1cc(F)ccc1NS(=O)(=O)C(F)(F)F
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n/an/a 3.80n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL




Bioorg Med Chem Lett 8: 1781-6 (1998)


BindingDB Entry DOI: 10.7270/Q2RR21F1
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50316210
PNG
(6-(2,2-diphenylethylamino)-9-((2R,3R,4S,5S)-5-(eth...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(nc12)C(=O)NCCNC(=O)NCc1ccccn1 |r|
Show InChI InChI=1S/C36H40N10O6/c1-2-37-33(49)29-27(47)28(48)35(52-29)46-21-43-26-30(41-20-25(22-11-5-3-6-12-22)23-13-7-4-8-14-23)44-31(45-32(26)46)34(50)39-17-18-40-36(51)42-19-24-15-9-10-16-38-24/h3-16,21,25,27-29,35,47-48H,2,17-20H2,1H3,(H,37,49)(H,39,50)(H2,40,42,51)(H,41,44,45)/t27-,28+,29-,35+/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at adenosine A2A receptor in fMLP-stimulated human neutrophils assessed as inhibition of superoxide production by colorimetric analy...


Bioorg Med Chem Lett 19: 4471-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.027
BindingDB Entry DOI: 10.7270/Q2ST7Q0C
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase


(Homo sapiens (Human))
BDBM50185436
PNG
(CHEMBL3823874)
Show SMILES CN1CCN(CC1)c1ccc(cc1)-n1cc(cn1)-c1ccncc1OC1CCCCC1
Show InChI InChI=1S/C25H31N5O/c1-28-13-15-29(16-14-28)21-7-9-22(10-8-21)30-19-20(17-27-30)24-11-12-26-18-25(24)31-23-5-3-2-4-6-23/h7-12,17-19,23H,2-6,13-16H2,1H3
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n/an/a 4n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of MELK catalytic domain (unknown origin) preincubated for 20 mins followed by addition of KinEASE STK S1 peptide as substrate in presence...


J Med Chem 59: 4711-23 (2016)


BindingDB Entry DOI: 10.7270/Q2MK6FTG
More data for this
Ligand-Target Pair
Leukotriene B4 receptor


(Homo sapiens (Human))
BDBM50215737
PNG
(CHEMBL50425)
Show SMILES O[C@@H]1[C@@H](Cc2ccc(cc2)-c2ccccc2)COc2cc(ccc12)-c1cc(Cl)ccc1C(O)=O
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n/an/a 4n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL




Bioorg Med Chem Lett 8: 1781-6 (1998)


BindingDB Entry DOI: 10.7270/Q2RR21F1
More data for this
Ligand-Target Pair
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