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Compile Data Set for Download or QSAR

Found 59226 hits with Last Name = 'son' and Initial = 'c'   
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
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50059955
PNG
(4-({[4-(2,4-Diamino-6-ethyl-pyrimidin-5-yl)-2-nitr...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(N(C)Cc2ccc(cc2)C(=O)NC)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C22H25N7O3/c1-4-16-19(20(23)27-22(24)26-16)15-9-10-17(18(11-15)29(31)32)28(3)12-13-5-7-14(8-6-13)21(30)25-2/h5-11H,4,12H2,1-3H3,(H,25,30)(H4,23,24,26,27)
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0.000350n/an/an/an/an/an/an/an/a



University

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against rat liver Dihydrofolate reductase


J Med Chem 40: 3040-8 (1997)


Article DOI: 10.1021/jm970055k
BindingDB Entry DOI: 10.7270/Q2C53JZ2
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50059948
PNG
(4-({[4-(2,4-Diamino-6-ethyl-pyrimidin-5-yl)-2-nitr...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(N(C)Cc2ccc(cc2)C(O)=O)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C21H22N6O4/c1-3-15-18(19(22)25-21(23)24-15)14-8-9-16(17(10-14)27(30)31)26(2)11-12-4-6-13(7-5-12)20(28)29/h4-10H,3,11H2,1-2H3,(H,28,29)(H4,22,23,24,25)
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0.000400n/an/an/an/an/an/an/an/a



University

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against rat liver Dihydrofolate reductase


J Med Chem 40: 3040-8 (1997)


Article DOI: 10.1021/jm970055k
BindingDB Entry DOI: 10.7270/Q2C53JZ2
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM18050
PNG
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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0.00100n/an/an/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of recombinant Escherichia coli DHFR


ACS Med Chem Lett 7: 692-6 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00120
BindingDB Entry DOI: 10.7270/Q2DJ5HKK
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM18050
PNG
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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0.00300n/an/an/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DHFR assessed as reduction in NADPH oxidation using dihydrofolate as substrate by fluorescence spectrophotometric ana...


ACS Med Chem Lett 7: 692-6 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00120
BindingDB Entry DOI: 10.7270/Q2DJ5HKK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50043393
PNG
(2-({4-[(2,4-Diamino-pyrido[2,3-d]pyrimidin-6-ylmet...)
Show SMILES Nc1nc(N)c2cc(CNc3ccc(C(=O)NC(CCC(O)=O)C(O)=O)c4ccccc34)cnc2n1
Show InChI InChI=1S/C24H23N7O5/c25-20-16-9-12(11-28-21(16)31-24(26)30-20)10-27-17-6-5-15(13-3-1-2-4-14(13)17)22(34)29-18(23(35)36)7-8-19(32)33/h1-6,9,11,18,27H,7-8,10H2,(H,29,34)(H,32,33)(H,35,36)(H4,25,26,28,30,31)
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0.00365n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity of Dihydrofolate reductase in L1210 cells


J Med Chem 36: 4161-71 (1994)


BindingDB Entry DOI: 10.7270/Q2BC3XNB
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50043396
PNG
(2-({4-[(2,4-Diamino-pteridin-6-ylmethyl)-amino]-na...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCC(O)=O)C(O)=O)c4ccccc34)cnc2n1
Show InChI InChI=1S/C23H22N8O5/c24-19-18-20(31-23(25)30-19)27-10-11(28-18)9-26-15-6-5-14(12-3-1-2-4-13(12)15)21(34)29-16(22(35)36)7-8-17(32)33/h1-6,10,16,26H,7-9H2,(H,29,34)(H,32,33)(H,35,36)(H4,24,25,27,30,31)
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0.00455n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity of Dihydrofolate reductase in L1210 cells


J Med Chem 36: 4161-71 (1994)


BindingDB Entry DOI: 10.7270/Q2BC3XNB
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50043399
PNG
(2-({4-[(2,4-Diamino-pyrido[2,3-d]pyrimidin-6-ylmet...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2c1)c1ccc(C(=O)NC(CCC(O)=O)C(O)=O)c2ccccc12
Show InChI InChI=1S/C25H25N7O5/c1-32(12-13-10-17-21(26)30-25(27)31-22(17)28-11-13)19-8-6-16(14-4-2-3-5-15(14)19)23(35)29-18(24(36)37)7-9-20(33)34/h2-6,8,10-11,18H,7,9,12H2,1H3,(H,29,35)(H,33,34)(H,36,37)(H4,26,27,28,30,31)
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0.00465n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity of Dihydrofolate reductase in L1210 cells


J Med Chem 36: 4161-71 (1994)


BindingDB Entry DOI: 10.7270/Q2BC3XNB
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM18050
PNG
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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0.00480n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the inhibition of dihydrofolate reductase (DHFR) in L1210 cells


J Med Chem 35: 3002-6 (1992)


BindingDB Entry DOI: 10.7270/Q2MP527Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin K


(Homo sapiens (Human))
BDBM50098576
PNG
(5-(2-MORPHOLIN-4-YLETHOXY)BENZOFURAN-2-CARBOXYLIC ...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2cc(OCCN3CCOCC3)ccc2o1)C(=O)N[C@H]1CCCN(CC1=O)C(=O)Cc1cccc(c1)-c1ccccn1
Show InChI InChI=1S/C40H47N5O7/c1-27(2)21-34(43-40(49)37-25-30-24-31(11-12-36(30)52-37)51-20-17-44-15-18-50-19-16-44)39(48)42-33-10-6-14-45(26-35(33)46)38(47)23-28-7-5-8-29(22-28)32-9-3-4-13-41-32/h3-5,7-9,11-13,22,24-25,27,33-34H,6,10,14-21,23,26H2,1-2H3,(H,42,48)(H,43,49)/t33-,34-/m0/s1
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0.00480n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Human cathepsin K


J Med Chem 44: 1380-95 (2001)


BindingDB Entry DOI: 10.7270/Q2QR4WDC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM18050
PNG
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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0.00482n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity of Dihydrofolate reductase in L1210 cells


J Med Chem 36: 4161-71 (1994)


BindingDB Entry DOI: 10.7270/Q2BC3XNB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50043395
PNG
(2-({4-[(2,4-Diamino-5-methyl-pyrido[2,3-d]pyrimidi...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2c1C)c1ccc(C(=O)NC(CCC(O)=O)C(O)=O)c2ccccc12
Show InChI InChI=1S/C26H27N7O5/c1-13-14(11-29-23-21(13)22(27)31-26(28)32-23)12-33(2)19-9-7-17(15-5-3-4-6-16(15)19)24(36)30-18(25(37)38)8-10-20(34)35/h3-7,9,11,18H,8,10,12H2,1-2H3,(H,30,36)(H,34,35)(H,37,38)(H4,27,28,29,31,32)
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0.00484n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity of Dihydrofolate reductase in L1210 cells


J Med Chem 36: 4161-71 (1994)


BindingDB Entry DOI: 10.7270/Q2BC3XNB
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50043400
PNG
(2-({4-[(2,4-Diamino-5-methyl-pyrido[2,3-d]pyrimidi...)
Show SMILES Cc1c(CNc2ccc(C(=O)NC(CCC(O)=O)C(O)=O)c3ccccc23)cnc2nc(N)nc(N)c12
Show InChI InChI=1S/C25H25N7O5/c1-12-13(11-29-22-20(12)21(26)31-25(27)32-22)10-28-17-7-6-16(14-4-2-3-5-15(14)17)23(35)30-18(24(36)37)8-9-19(33)34/h2-7,11,18,28H,8-10H2,1H3,(H,30,35)(H,33,34)(H,36,37)(H4,26,27,29,31,32)
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0.00508n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity of Dihydrofolate reductase in L1210 cells


J Med Chem 36: 4161-71 (1994)


BindingDB Entry DOI: 10.7270/Q2BC3XNB
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50043398
PNG
(2-({4-[(2,4-Diamino-quinazolin-6-ylmethyl)-amino]-...)
Show SMILES Nc1nc(N)c2cc(CNc3ccc(C(=O)NC(CCC(O)=O)C(O)=O)c4ccccc34)ccc2n1
Show InChI InChI=1S/C25H24N6O5/c26-22-17-11-13(5-7-19(17)30-25(27)31-22)12-28-18-8-6-16(14-3-1-2-4-15(14)18)23(34)29-20(24(35)36)9-10-21(32)33/h1-8,11,20,28H,9-10,12H2,(H,29,34)(H,32,33)(H,35,36)(H4,26,27,30,31)
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0.00520n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity of Dihydrofolate reductase in L1210 cells


J Med Chem 36: 4161-71 (1994)


BindingDB Entry DOI: 10.7270/Q2BC3XNB
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50043394
PNG
(2-({4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-am...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(O)=O)C(O)=O)c2ccccc12
Show InChI InChI=1S/C24H24N8O5/c1-32(11-12-10-27-21-19(28-12)20(25)30-24(26)31-21)17-8-6-15(13-4-2-3-5-14(13)17)22(35)29-16(23(36)37)7-9-18(33)34/h2-6,8,10,16H,7,9,11H2,1H3,(H,29,35)(H,33,34)(H,36,37)(H4,25,26,27,30,31)
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0.00522n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity of Dihydrofolate reductase in L1210 cells


J Med Chem 36: 4161-71 (1994)


BindingDB Entry DOI: 10.7270/Q2BC3XNB
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(Homo sapiens (Human))
BDBM50296345
PNG
((1R,2R,4S,5R,7S)-7-(2-hydroxy-2,2-di-thiophen-2-yl...)
Show SMILES C[N+]1(C)[C@@H]2C[C@H](C[C@@H]1[C@@H]1O[C@H]21)OC(=O)C(O)(c1cccs1)c1cccs1 |TLB:11:5:1:8.10|
Show InChI InChI=1S/C19H22NO4S2/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15/h3-8,11-13,16-17,22H,9-10H2,1-2H3/q+1/t11-,12-,13-,16-,17+/m1/s1
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0.00780n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-NMS from human recombinant M4 receptor expressed in CHO cells after 24 hrs by filter binding assay


J Med Chem 54: 6888-904 (2011)


Article DOI: 10.1021/jm200884j
BindingDB Entry DOI: 10.7270/Q2CZ37JW
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(Homo sapiens (Human))
BDBM50296345
PNG
((1R,2R,4S,5R,7S)-7-(2-hydroxy-2,2-di-thiophen-2-yl...)
Show SMILES C[N+]1(C)[C@@H]2C[C@H](C[C@@H]1[C@@H]1O[C@H]21)OC(=O)C(O)(c1cccs1)c1cccs1 |TLB:11:5:1:8.10|
Show InChI InChI=1S/C19H22NO4S2/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15/h3-8,11-13,16-17,22H,9-10H2,1-2H3/q+1/t11-,12-,13-,16-,17+/m1/s1
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0.00780n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-NMS from human recombinant M4 receptor expressed in CHO cells after 24 hrs by filter binding assay


J Med Chem 54: 6888-904 (2011)


Article DOI: 10.1021/jm200884j
BindingDB Entry DOI: 10.7270/Q2CZ37JW
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50058420
PNG
((methylbenzoprim, MBP) 5-[4-(Benzyl-methyl-amino)-...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(N(C)Cc2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C20H22N6O2/c1-3-15-18(19(21)24-20(22)23-15)14-9-10-16(17(11-14)26(27)28)25(2)12-13-7-5-4-6-8-13/h4-11H,3,12H2,1-2H3,(H4,21,22,23,24)
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0.00900n/an/an/an/an/an/an/an/a



University

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against rat liver Dihydrofolate reductase


J Med Chem 40: 3040-8 (1997)


Article DOI: 10.1021/jm970055k
BindingDB Entry DOI: 10.7270/Q2C53JZ2
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50296345
PNG
((1R,2R,4S,5R,7S)-7-(2-hydroxy-2,2-di-thiophen-2-yl...)
Show SMILES C[N+]1(C)[C@@H]2C[C@H](C[C@@H]1[C@@H]1O[C@H]21)OC(=O)C(O)(c1cccs1)c1cccs1 |TLB:11:5:1:8.10|
Show InChI InChI=1S/C19H22NO4S2/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15/h3-8,11-13,16-17,22H,9-10H2,1-2H3/q+1/t11-,12-,13-,16-,17+/m1/s1
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0.00980n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-NMS from human recombinant M3 receptor expressed in CHO cells after 24 hrs by filter binding assay


J Med Chem 54: 6888-904 (2011)


Article DOI: 10.1021/jm200884j
BindingDB Entry DOI: 10.7270/Q2CZ37JW
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50296345
PNG
((1R,2R,4S,5R,7S)-7-(2-hydroxy-2,2-di-thiophen-2-yl...)
Show SMILES C[N+]1(C)[C@@H]2C[C@H](C[C@@H]1[C@@H]1O[C@H]21)OC(=O)C(O)(c1cccs1)c1cccs1 |TLB:11:5:1:8.10|
Show InChI InChI=1S/C19H22NO4S2/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15/h3-8,11-13,16-17,22H,9-10H2,1-2H3/q+1/t11-,12-,13-,16-,17+/m1/s1
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0.00980n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-NMS from human recombinant M3 receptor expressed in CHO cells after 24 hrs by filter binding assay


J Med Chem 54: 6888-904 (2011)


Article DOI: 10.1021/jm200884j
BindingDB Entry DOI: 10.7270/Q2CZ37JW
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM19770
PNG
((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1[C@@H](C)CCN(CC1=O)S(=O)(=O)c1ccccn1 |r|
Show InChI InChI=1S/C27H32N4O6S/c1-17(2)14-20(29-27(34)23-15-19-8-4-5-9-22(19)37-23)26(33)30-25-18(3)11-13-31(16-21(25)32)38(35,36)24-10-6-7-12-28-24/h4-10,12,15,17-18,20,25H,11,13-14,16H2,1-3H3,(H,29,34)(H,30,33)/t18-,20-,25-/m0/s1
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0.00990 -62.2n/an/an/an/an/a5.522



GSK



Assay Description
Potential inhibitors were evaluated using the progress curve method. Assays were carried out in the presence of variable concentrations of test compo...


J Med Chem 49: 1597-612 (2006)


Article DOI: 10.1021/jm050915u
BindingDB Entry DOI: 10.7270/Q2SQ8XP5
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50184069
PNG
(CHEMBL207197 | N-((R)-1-((S)-6-amino-1-oxo-1-(4-(p...)
Show SMILES NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(CC1)N1Cc2ccccc2NC1=O)C(=O)N1CCN(CC1)c1ccncc1
Show InChI InChI=1S/C38H47Br2N9O5/c39-29-21-25(22-30(40)34(29)50)23-33(45-37(53)48-15-10-28(11-16-48)49-24-26-5-1-2-6-31(26)44-38(49)54)35(51)43-32(7-3-4-12-41)36(52)47-19-17-46(18-20-47)27-8-13-42-14-9-27/h1-2,5-6,8-9,13-14,21-22,28,32-33,50H,3-4,7,10-12,15-20,23-24,41H2,(H,43,51)(H,44,54)(H,45,53)/t32-,33+/m0/s1
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0.0100n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membranes preincubated for 30 mins followed by radioligand addition measured afte...


Bioorg Med Chem Lett 24: 845-9 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.089
BindingDB Entry DOI: 10.7270/Q2FJ2J84
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))
BDBM50365814
PNG
(CHEMBL1956993)
Show SMILES CC(C)N1CCC[C@H](Cn2c(C)nc3ccc(Oc4ccc5ncsc5c4)nc3c2=O)C1 |r|
Show InChI InChI=1S/C24H27N5O2S/c1-15(2)28-10-4-5-17(12-28)13-29-16(3)26-20-8-9-22(27-23(20)24(29)30)31-18-6-7-19-21(11-18)32-14-25-19/h6-9,11,14-15,17H,4-5,10,12-13H2,1-3H3/t17-/m0/s1
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0.0100n/an/an/an/an/an/an/an/a



Prosidion Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]-Ghrelin from human GHSR membranes overexpressing GSH-R1a by scintillation counting


Bioorg Med Chem Lett 22: 2271-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.078
BindingDB Entry DOI: 10.7270/Q20G3KMP
More data for this
Ligand-Target Pair
Galanin receptor type 1


(Homo sapiens (Human))
BDBM50273370
PNG
(CHEMBL503473 | GWTLNSAGYLLGPPPGFSPFR-CONH2 | Galan...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN)[C@@H](C)O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O |r,wU:106.112,4.4,8.12,32.33,37.40,43.48,51.56,63.76,wD:149.157,138.145,134.142,125.131,114.119,99.104,92.96,16.25,59.60,79.83,(16.53,-9.13,;15.19,-9.9,;15.2,-11.44,;13.86,-9.13,;12.52,-9.9,;11.19,-9.13,;11.19,-7.59,;12.53,-6.82,;9.86,-6.82,;9.86,-5.28,;11.2,-4.51,;12.52,-5.28,;11.2,-2.97,;8.13,-7.82,;6.39,-6.82,;6.39,-5.28,;4.66,-7.83,;4.66,-9.36,;5.99,-10.13,;5.99,-11.67,;7.32,-12.44,;8.66,-11.67,;9.99,-12.44,;8.66,-10.13,;7.33,-9.36,;2.92,-6.82,;2.92,-5.28,;4.26,-4.52,;1.19,-4.28,;1.19,-2.75,;2.52,-1.97,;3.86,-2.74,;2.52,-.43,;3.86,.34,;1.2,.34,;1.19,1.88,;2.53,2.65,;-.14,2.65,;-.14,4.19,;1.19,4.96,;-1.48,1.88,;-2.81,2.65,;-2.81,4.19,;-4.14,1.88,;-5.48,2.64,;-5.47,4.19,;-6.81,4.96,;-4.14,4.96,;-4.15,.34,;-5.48,-.43,;-6.81,.34,;-5.48,-1.97,;-6.81,-2.74,;-8.14,-1.97,;-8.14,-.43,;-9.47,-2.74,;-4.14,-2.74,;-4.14,-4.28,;-5.48,-5.05,;-2.81,-5.05,;-2.81,-6.59,;-1.48,-7.36,;-.15,-6.59,;-1.48,-8.9,;-2.85,-9.59,;-4.14,-8.76,;-4.22,-7.22,;-5.71,-6.82,;-6.55,-8.12,;-8.07,-8.35,;-8.62,-9.79,;-7.65,-10.99,;-6.13,-10.75,;-5.58,-9.31,;-.14,-9.67,;1.19,-8.9,;1.19,-7.36,;2.53,-9.67,;2.53,-11.21,;-1.47,-4.28,;-.15,-5.05,;-1.47,-2.74,;12.53,-11.44,;13.86,-12.21,;11.19,-12.21,;11.19,-13.75,;12.53,-14.52,;13.86,-13.75,;12.53,-16.06,;11.28,-16.96,;11.76,-18.43,;13.29,-18.43,;13.77,-16.97,;15.24,-16.49,;15.64,-15,;16.65,-17.91,;16.41,-19.42,;17.78,-20.13,;18.87,-19.04,;18.18,-17.67,;19.08,-15.88,;20.62,-15.8,;18.31,-14.55,;16.78,-14.38,;16.46,-12.88,;17.8,-12.12,;18.94,-13.14,;20.31,-12.44,;21.65,-13.21,;20.31,-10.9,;21.64,-10.13,;22.97,-10.89,;24.3,-10.12,;22.98,-12.43,;24.31,-13.2,;24.32,-14.74,;25.65,-15.5,;25.66,-17.04,;26.99,-17.81,;28.33,-17.04,;28.32,-15.5,;26.99,-14.73,;25.64,-12.43,;25.64,-10.89,;26.98,-13.19,;28.31,-12.42,;29.65,-13.18,;30.98,-12.41,;28.31,-10.88,;26.97,-10.11,;29.64,-10.1,;31.05,-10.72,;32.07,-9.57,;31.3,-8.24,;29.8,-8.57,;28.51,-7.72,;27.17,-8.47,;28.53,-6.17,;29.88,-5.42,;31.2,-6.21,;32.54,-5.45,;32.56,-3.91,;33.91,-3.16,;35.23,-3.95,;35.21,-5.49,;33.87,-6.24,;29.9,-3.88,;31.24,-3.12,;28.57,-3.1,;28.59,-1.55,;29.93,-.8,;29.95,.74,;28.63,1.53,;28.65,3.07,;29.99,3.82,;30.01,5.36,;31.32,3.03,;27.27,-.77,;27.29,.77,;25.92,-1.52,)|
Show InChI InChI=1S/C107H153N27O26/c1-57(2)42-70(123-93(147)71(43-58(3)4)124-95(149)74(47-64-33-35-66(138)36-34-64)121-86(141)52-115-91(145)60(7)118-100(154)78(55-135)128-98(152)77(49-84(109)139)125-94(148)72(44-59(5)6)127-103(157)89(61(8)137)130-99(153)76(119-85(140)50-108)48-65-51-114-68-27-16-15-26-67(65)68)92(146)117-54-88(143)131-38-20-31-82(131)105(159)134-41-21-32-83(134)106(160)133-40-18-29-80(133)101(155)116-53-87(142)120-73(45-62-22-11-9-12-23-62)96(150)129-79(56-136)104(158)132-39-19-30-81(132)102(156)126-75(46-63-24-13-10-14-25-63)97(151)122-69(90(110)144)28-17-37-113-107(111)112/h9-16,22-27,33-36,51,57-61,69-83,89,114,135-138H,17-21,28-32,37-50,52-56,108H2,1-8H3,(H2,109,139)(H2,110,144)(H,115,145)(H,116,155)(H,117,146)(H,118,154)(H,119,140)(H,120,142)(H,121,141)(H,122,151)(H,123,147)(H,124,149)(H,125,148)(H,126,156)(H,127,157)(H,128,152)(H,129,150)(H,130,153)(H4,111,112,113)/t60-,61+,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,89-/m0/s1
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0.0100n/an/an/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Binding affinity to human GalR1


J Med Chem 53: 1871-5 (2010)


Article DOI: 10.1021/jm9018349
BindingDB Entry DOI: 10.7270/Q26D5TXJ
More data for this
Ligand-Target Pair
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))
BDBM50365815
PNG
(CHEMBL1956994)
Show SMILES CC(C)N1CCC[C@H](Cn2c(C)nc3ccc(Oc4ccc(Br)cc4F)nc3c2=O)C1 |r|
Show InChI InChI=1S/C23H26BrFN4O2/c1-14(2)28-10-4-5-16(12-28)13-29-15(3)26-19-7-9-21(27-22(19)23(29)30)31-20-8-6-17(24)11-18(20)25/h6-9,11,14,16H,4-5,10,12-13H2,1-3H3/t16-/m0/s1
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0.0100n/an/an/an/an/an/an/an/a



Prosidion Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]-Ghrelin from human GHSR membranes overexpressing GSH-R1a by scintillation counting


Bioorg Med Chem Lett 22: 2271-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.078
BindingDB Entry DOI: 10.7270/Q20G3KMP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-2 adrenergic receptor


(Homo sapiens (Human))
BDBM50379086
PNG
(CHEMBL2012521 | CHEMBL2012522 | LY-377604)
Show SMILES CC(C)(Cc1ccc(Oc2ccc(cn2)C(N)=O)cc1)NC[C@H](O)COc1cccc2[nH]c3ccccc3c12 |r|
Show InChI InChI=1S/C31H32N4O4/c1-31(2,16-20-10-13-23(14-11-20)39-28-15-12-21(17-33-28)30(32)37)34-18-22(36)19-38-27-9-5-8-26-29(27)24-6-3-4-7-25(24)35-26/h3-15,17,22,34-36H,16,18-19H2,1-2H3,(H2,32,37)/t22-/m0/s1
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0.0120n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]Iodocyanopindolol from human adrenergic beta2 receptor expressed in insect sf9 cells by scintillation counting


ACS Med Chem Lett 2: 583-586 (2011)


Article DOI: 10.1021/ml200071k
BindingDB Entry DOI: 10.7270/Q20R9QDP
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50296345
PNG
((1R,2R,4S,5R,7S)-7-(2-hydroxy-2,2-di-thiophen-2-yl...)
Show SMILES C[N+]1(C)[C@@H]2C[C@H](C[C@@H]1[C@@H]1O[C@H]21)OC(=O)C(O)(c1cccs1)c1cccs1 |TLB:11:5:1:8.10|
Show InChI InChI=1S/C19H22NO4S2/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15/h3-8,11-13,16-17,22H,9-10H2,1-2H3/q+1/t11-,12-,13-,16-,17+/m1/s1
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0.0130n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-NMS from human recombinant M1 receptor expressed in CHO cells after 24 hrs by filter binding assay


J Med Chem 54: 6888-904 (2011)


Article DOI: 10.1021/jm200884j
BindingDB Entry DOI: 10.7270/Q2CZ37JW
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50296345
PNG
((1R,2R,4S,5R,7S)-7-(2-hydroxy-2,2-di-thiophen-2-yl...)
Show SMILES C[N+]1(C)[C@@H]2C[C@H](C[C@@H]1[C@@H]1O[C@H]21)OC(=O)C(O)(c1cccs1)c1cccs1 |TLB:11:5:1:8.10|
Show InChI InChI=1S/C19H22NO4S2/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15/h3-8,11-13,16-17,22H,9-10H2,1-2H3/q+1/t11-,12-,13-,16-,17+/m1/s1
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0.0130n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-NMS from human recombinant M1 receptor expressed in CHO cells after 24 hrs by filter binding assay


J Med Chem 54: 6888-904 (2011)


Article DOI: 10.1021/jm200884j
BindingDB Entry DOI: 10.7270/Q2CZ37JW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM333144
PNG
((S)-(3-(dimethylamino)azetidin-1-yl)(5-ethyl-2-(6-...)
Show SMILES CCN1Cc2[nH]c(nc2C[C@H]1C(=O)N1CC(C1)N(C)C)-c1n[nH]c2cc(ccc12)-c1cc(F)c(O)cc1CC |r|
Show InChI InChI=1S/C29H32FN7O2/c1-5-16-10-26(38)21(30)11-20(16)17-7-8-19-22(9-17)33-34-27(19)28-31-23-12-25(36(6-2)15-24(23)32-28)29(39)37-13-18(14-37)35(3)4/h7-11,18,25,38H,5-6,12-15H2,1-4H3/b28-27-/t25-/m0/s1
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US Patent
0.0130n/an/an/an/an/an/an/an/a



Theravance Biopharma R&D IP, LLC

US Patent


Assay Description
A panel of four LanthaScreen JAK biochemical assays (JAK1, 2, 3 and Tyk2) were carried in a common kinase reaction buffer (50 mM HEPES, pH 7.5, 0.01%...


US Patent US10947229 (2021)


BindingDB Entry DOI: 10.7270/Q2MC934F
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM333145
PNG
((S)-(3-(dimethylamino)-3-methylazetidin-1-yl)(5-et...)
Show SMILES CCN1Cc2[nH]c(nc2C[C@H]1C(=O)N1CC(C)(C1)N(C)C)-c1n[nH]c2cc(ccc12)-c1cc(F)c(O)cc1CC |r|
Show InChI InChI=1S/C30H34FN7O2/c1-6-17-11-26(39)21(31)12-20(17)18-8-9-19-22(10-18)34-35-27(19)28-32-23-13-25(37(7-2)14-24(23)33-28)29(40)38-15-30(3,16-38)36(4)5/h8-12,25,39H,6-7,13-16H2,1-5H3/b28-27-/t25-/m0/s1
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0.0130n/an/an/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2XS60BP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM333144
PNG
((S)-(3-(dimethylamino)azetidin-1-yl)(5-ethyl-2-(6-...)
Show SMILES CCN1Cc2[nH]c(nc2C[C@H]1C(=O)N1CC(C1)N(C)C)-c1n[nH]c2cc(ccc12)-c1cc(F)c(O)cc1CC |r|
Show InChI InChI=1S/C29H32FN7O2/c1-5-16-10-26(38)21(30)11-20(16)17-7-8-19-22(9-17)33-34-27(19)28-31-23-12-25(36(6-2)15-24(23)32-28)29(39)37-13-18(14-37)35(3)4/h7-11,18,25,38H,5-6,12-15H2,1-4H3/b28-27-/t25-/m0/s1
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2XS60BP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM431909
PNG
(US10550118, Example 8-16 | US10947229, Example C-4...)
Show SMILES CCc1cc(O)c(F)cc1-c1ccc2c(n[nH]c2c1)-c1nc2C[C@H](N(Cc2[nH]1)C(C)C)C(=O)N1CC(C)(C1)N(C)C |r|
Show InChI InChI=1S/C31H36FN7O2/c1-7-18-11-27(40)22(32)12-21(18)19-8-9-20-23(10-19)35-36-28(20)29-33-24-13-26(39(17(2)3)14-25(24)34-29)30(41)38-15-31(4,16-38)37(5)6/h8-12,17,26,40H,7,13-16H2,1-6H3/b29-28-/t26-/m0/s1
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2XS60BP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM431909
PNG
(US10550118, Example 8-16 | US10947229, Example C-4...)
Show SMILES CCc1cc(O)c(F)cc1-c1ccc2c(n[nH]c2c1)-c1nc2C[C@H](N(Cc2[nH]1)C(C)C)C(=O)N1CC(C)(C1)N(C)C |r|
Show InChI InChI=1S/C31H36FN7O2/c1-7-18-11-27(40)22(32)12-21(18)19-8-9-20-23(10-19)35-36-28(20)29-33-24-13-26(39(17(2)3)14-25(24)34-29)30(41)38-15-31(4,16-38)37(5)6/h8-12,17,26,40H,7,13-16H2,1-6H3/b29-28-/t26-/m0/s1
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0.0130n/an/an/an/an/an/an/an/a



Theravance Biopharma R&D IP, LLC

US Patent


Assay Description
A panel of four LanthaScreen JAK biochemical assays (JAK1, 2, 3 and Tyk2) were carried in a common kinase reaction buffer (50 mM HEPES, pH 7.5, 0.01%...


US Patent US10947229 (2021)


BindingDB Entry DOI: 10.7270/Q2MC934F
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM333145
PNG
((S)-(3-(dimethylamino)-3-methylazetidin-1-yl)(5-et...)
Show SMILES CCN1Cc2[nH]c(nc2C[C@H]1C(=O)N1CC(C)(C1)N(C)C)-c1n[nH]c2cc(ccc12)-c1cc(F)c(O)cc1CC |r|
Show InChI InChI=1S/C30H34FN7O2/c1-6-17-11-26(39)21(31)12-20(17)18-8-9-19-22(10-18)34-35-27(19)28-32-23-13-25(37(7-2)14-24(23)33-28)29(40)38-15-30(3,16-38)36(4)5/h8-12,25,39H,6-7,13-16H2,1-5H3/b28-27-/t25-/m0/s1
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0.0130n/an/an/an/an/an/an/an/a



Theravance Biopharma R&D IP, LLC

US Patent


Assay Description
A panel of four LanthaScreen JAK biochemical assays (JAK1, 2, 3 and Tyk2) were carried in a common kinase reaction buffer (50 mM HEPES, pH 7.5, 0.01%...


US Patent US10947229 (2021)


BindingDB Entry DOI: 10.7270/Q2MC934F
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50043397
PNG
(2-({4-[(2,4-Diamino-pyrido[2,3-d]pyrimidin-6-ylmet...)
Show SMILES Nc1nc(N)c2cc(CNc3ccc(C(=O)NC(CCC(O)=O)C(O)=O)c4CCCCc34)cnc2n1
Show InChI InChI=1S/C24H27N7O5/c25-20-16-9-12(11-28-21(16)31-24(26)30-20)10-27-17-6-5-15(13-3-1-2-4-14(13)17)22(34)29-18(23(35)36)7-8-19(32)33/h5-6,9,11,18,27H,1-4,7-8,10H2,(H,29,34)(H,32,33)(H,35,36)(H4,25,26,28,30,31)
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0.0131n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity of Dihydrofolate reductase in L1210 cells


J Med Chem 36: 4161-71 (1994)


BindingDB Entry DOI: 10.7270/Q2BC3XNB
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50059957
PNG
(4-({[4-(2,4-Diamino-6-ethyl-pyrimidin-5-yl)-2-nitr...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(N(C)Cc2ccc(cc2)C(=O)OC)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C22H24N6O4/c1-4-16-19(20(23)26-22(24)25-16)15-9-10-17(18(11-15)28(30)31)27(2)12-13-5-7-14(8-6-13)21(29)32-3/h5-11H,4,12H2,1-3H3,(H4,23,24,25,26)
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Article
PubMed
0.0140n/an/an/an/an/an/an/an/a



University

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against rat liver Dihydrofolate reductase


J Med Chem 40: 3040-8 (1997)


Article DOI: 10.1021/jm970055k
BindingDB Entry DOI: 10.7270/Q2C53JZ2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM333121
PNG
((S)-(3-(dimethylamino)azetidin-1-yl)(2-(6-(2-ethyl...)
Show SMILES CCCN1Cc2[nH]c(nc2C[C@H]1C(=O)N1CC(C1)N(C)C)-c1n[nH]c2cc(ccc12)-c1cc(F)c(O)cc1CC |r|
Show InChI InChI=1S/C30H34FN7O2/c1-5-9-37-16-25-24(13-26(37)30(40)38-14-19(15-38)36(3)4)32-29(33-25)28-20-8-7-18(10-23(20)34-35-28)21-12-22(31)27(39)11-17(21)6-2/h7-8,10-12,19,26,39H,5-6,9,13-16H2,1-4H3/b29-28-/t26-/m0/s1
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0.0160n/an/an/an/an/an/an/an/a



Theravance Biopharma R&D IP, LLC

US Patent


Assay Description
A panel of four LanthaScreen JAK biochemical assays (JAK1, 2, 3 and Tyk2) were carried in a common kinase reaction buffer (50 mM HEPES, pH 7.5, 0.01%...


US Patent US10947229 (2021)


BindingDB Entry DOI: 10.7270/Q2MC934F
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM473568
PNG
(US10844057, Example 11 | US10947229, Example 4 | U...)
Show SMILES CCc1cc(O)ccc1-c1ccc2c(n[nH]c2c1)-c1nc2C[C@H](N(Cc2[nH]1)C(C)C)C(=O)N1CC(C)(C1)N(C)C |r|
Show InChI InChI=1S/C31H37N7O2/c1-7-19-12-21(39)9-11-22(19)20-8-10-23-24(13-20)34-35-28(23)29-32-25-14-27(38(18(2)3)15-26(25)33-29)30(40)37-16-31(4,17-37)36(5)6/h8-13,18,27,39H,7,14-17H2,1-6H3/b29-28-/t27-/m0/s1
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2XS60BP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM350089
PNG
(((S)-2-(6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-in...)
Show SMILES CCCN1Cc2[nH]c(nc2C[C@H]1C(=O)N1C[C@@H]2C[C@H]1CN2C)-c1n[nH]c2cc(ccc12)-c1cc(F)c(O)cc1CC |r|
Show InChI InChI=1S/C31H34FN7O2/c1-4-8-38-16-26-25(13-27(38)31(41)39-15-19-11-20(39)14-37(19)3)33-30(34-26)29-21-7-6-18(9-24(21)35-36-29)22-12-23(32)28(40)10-17(22)5-2/h6-7,9-10,12,19-20,27,40H,4-5,8,11,13-16H2,1-3H3/b30-29-/t19-,20-,27-/m0/s1
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Citation and Details

BindingDB Entry DOI: 10.7270/Q24F1VV8
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM350089
PNG
(((S)-2-(6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-in...)
Show SMILES CCCN1Cc2[nH]c(nc2C[C@H]1C(=O)N1C[C@@H]2C[C@H]1CN2C)-c1n[nH]c2cc(ccc12)-c1cc(F)c(O)cc1CC |r|
Show InChI InChI=1S/C31H34FN7O2/c1-4-8-38-16-26-25(13-27(38)31(41)39-15-19-11-20(39)14-37(19)3)33-30(34-26)29-21-7-6-18(9-24(21)35-36-29)22-12-23(32)28(40)10-17(22)5-2/h6-7,9-10,12,19-20,27,40H,4-5,8,11,13-16H2,1-3H3/b30-29-/t19-,20-,27-/m0/s1
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0.0160n/an/an/an/an/an/an/an/a



Theravance Biopharma R&D IP, LLC

US Patent


Assay Description
A panel of four LanthaScreen JAK biochemical assays (JAK1, 2, 3 and Tyk2) were carried in a common kinase reaction buffer (50 mM HEPES, pH 7.5, 0.01%...


US Patent US10836763 (2020)


BindingDB Entry DOI: 10.7270/Q26D5X2K
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM333120
PNG
((S)-(3-(dimethylamino)azetidin-1-yl)(2-(6-(2-ethyl...)
Show SMILES CCc1cc(O)c(F)cc1-c1ccc2c(n[nH]c2c1)-c1nc2C[C@H](N(Cc2[nH]1)C(C)C)C(=O)N1CC(C1)N(C)C |r|
Show InChI InChI=1S/C30H34FN7O2/c1-6-17-10-27(39)22(31)11-21(17)18-7-8-20-23(9-18)34-35-28(20)29-32-24-12-26(38(16(2)3)15-25(24)33-29)30(40)37-13-19(14-37)36(4)5/h7-11,16,19,26,39H,6,12-15H2,1-5H3/b29-28-/t26-/m0/s1
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0.0160n/an/an/an/an/an/an/an/a



Theravance Biopharma R&D IP, LLC

US Patent


Assay Description
A panel of four LanthaScreen JAK biochemical assays (JAK1, 2, 3 and Tyk2) were carried in a common kinase reaction buffer (50 mM HEPES, pH 7.5, 0.01%...


US Patent US10947229 (2021)


BindingDB Entry DOI: 10.7270/Q2MC934F
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM333121
PNG
((S)-(3-(dimethylamino)azetidin-1-yl)(2-(6-(2-ethyl...)
Show SMILES CCCN1Cc2[nH]c(nc2C[C@H]1C(=O)N1CC(C1)N(C)C)-c1n[nH]c2cc(ccc12)-c1cc(F)c(O)cc1CC |r|
Show InChI InChI=1S/C30H34FN7O2/c1-5-9-37-16-25-24(13-26(37)30(40)38-14-19(15-38)36(3)4)32-29(33-25)28-20-8-7-18(10-23(20)34-35-28)21-12-22(31)27(39)11-17(21)6-2/h7-8,10-12,19,26,39H,5-6,9,13-16H2,1-4H3/b29-28-/t26-/m0/s1
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2XS60BP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM473568
PNG
(US10844057, Example 11 | US10947229, Example 4 | U...)
Show SMILES CCc1cc(O)ccc1-c1ccc2c(n[nH]c2c1)-c1nc2C[C@H](N(Cc2[nH]1)C(C)C)C(=O)N1CC(C)(C1)N(C)C |r|
Show InChI InChI=1S/C31H37N7O2/c1-7-19-12-21(39)9-11-22(19)20-8-10-23-24(13-20)34-35-28(23)29-32-25-14-27(38(18(2)3)15-26(25)33-29)30(40)37-16-31(4,17-37)36(5)6/h8-13,18,27,39H,7,14-17H2,1-6H3/b29-28-/t27-/m0/s1
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0.0160n/an/an/an/an/an/an/an/a



Theravance Biopharma R&D IP, LLC

US Patent


Assay Description
A panel of four LanthaScreen JAK biochemical assays (JAK1, 2, 3 and Tyk2) were carried in a common kinase reaction buffer (50 mM HEPES, pH 7.5, 0.01%...


US Patent US10947229 (2021)


BindingDB Entry DOI: 10.7270/Q2MC934F
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM333120
PNG
((S)-(3-(dimethylamino)azetidin-1-yl)(2-(6-(2-ethyl...)
Show SMILES CCc1cc(O)c(F)cc1-c1ccc2c(n[nH]c2c1)-c1nc2C[C@H](N(Cc2[nH]1)C(C)C)C(=O)N1CC(C1)N(C)C |r|
Show InChI InChI=1S/C30H34FN7O2/c1-6-17-10-27(39)22(31)11-21(17)18-7-8-20-23(9-18)34-35-28(20)29-32-24-12-26(38(16(2)3)15-25(24)33-29)30(40)37-13-19(14-37)36(4)5/h7-11,16,19,26,39H,6,12-15H2,1-5H3/b29-28-/t26-/m0/s1
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2XS60BP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM350090
PNG
(((S)-3-(dimethylamino)pyrrolidin-1-yl)((S)-5-ethyl...)
Show SMILES CCc1cc(O)c(F)cc1-c1ccc2c(n[nH]c2c1)-c1nc2C[C@H](N(Cc2[nH]1)C(C)C)C(=O)N1CC[C@@H](C1)N(C)C |r|
Show InChI InChI=1S/C31H36FN7O2/c1-6-18-12-28(40)23(32)13-22(18)19-7-8-21-24(11-19)35-36-29(21)30-33-25-14-27(39(17(2)3)16-26(25)34-30)31(41)38-10-9-20(15-38)37(4)5/h7-8,11-13,17,20,27,40H,6,9-10,14-16H2,1-5H3/b30-29-/t20-,27-/m0/s1
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0.0200n/an/an/an/an/an/an/an/a



Theravance Biopharma R&D IP, LLC

US Patent


Assay Description
A panel of four LanthaScreen JAK biochemical assays (JAK1, 2, 3 and Tyk2) were carried in a common kinase reaction buffer (50 mM HEPES, pH 7.5, 0.01%...


US Patent US10836763 (2020)


BindingDB Entry DOI: 10.7270/Q26D5X2K
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM350092
PNG
(((S)-2-(6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-in...)
Show SMILES CCc1cc(O)c(F)cc1-c1ccc2c(n[nH]c2c1)-c1nc2C[C@H](N(C)Cc2[nH]1)C(=O)N1CCN(CCO)C[C@H]1C |r|
Show InChI InChI=1S/C30H34FN7O3/c1-4-18-12-27(40)22(31)13-21(18)19-5-6-20-23(11-19)34-35-28(20)29-32-24-14-26(36(3)16-25(24)33-29)30(41)38-8-7-37(9-10-39)15-17(38)2/h5-6,11-13,17,26,39-40H,4,7-10,14-16H2,1-3H3/b29-28-/t17-,26+/m1/s1
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Citation and Details

BindingDB Entry DOI: 10.7270/Q24F1VV8
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM473566
PNG
(US10844057, Example 9 | US10947229, Example 2 | US...)
Show SMILES CCN1Cc2[nH]c(nc2C[C@H]1C(=O)N1CC(C1)N(C)C)-c1n[nH]c2cc(ccc12)-c1ccc(O)cc1CC |r|
Show InChI InChI=1S/C29H33N7O2/c1-5-17-11-20(37)8-10-21(17)18-7-9-22-23(12-18)32-33-27(22)28-30-24-13-26(35(6-2)16-25(24)31-28)29(38)36-14-19(15-36)34(3)4/h7-12,19,26,37H,5-6,13-16H2,1-4H3/b28-27-/t26-/m0/s1
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2XS60BP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM333122
PNG
((S)-(3-(dimethylamino)-3-methylazetidin-1-yl)(2-(6...)
Show SMILES CCCN1Cc2[nH]c(nc2C[C@H]1C(=O)N1CC(C)(C1)N(C)C)-c1n[nH]c2cc(ccc12)-c1cc(F)c(O)cc1CC |r|
Show InChI InChI=1S/C31H36FN7O2/c1-6-10-38-15-25-24(14-26(38)30(41)39-16-31(3,17-39)37(4)5)33-29(34-25)28-20-9-8-19(11-23(20)35-36-28)21-13-22(32)27(40)12-18(21)7-2/h8-9,11-13,26,40H,6-7,10,14-17H2,1-5H3/b29-28-/t26-/m0/s1
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0.0200n/an/an/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2XS60BP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM473566
PNG
(US10844057, Example 9 | US10947229, Example 2 | US...)
Show SMILES CCN1Cc2[nH]c(nc2C[C@H]1C(=O)N1CC(C1)N(C)C)-c1n[nH]c2cc(ccc12)-c1ccc(O)cc1CC |r|
Show InChI InChI=1S/C29H33N7O2/c1-5-17-11-20(37)8-10-21(17)18-7-9-22-23(12-18)32-33-27(22)28-30-24-13-26(35(6-2)16-25(24)31-28)29(38)36-14-19(15-36)34(3)4/h7-12,19,26,37H,5-6,13-16H2,1-4H3/b28-27-/t26-/m0/s1
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US Patent
0.0200n/an/an/an/an/an/an/an/a



Theravance Biopharma R&D IP, LLC

US Patent


Assay Description
A panel of four LanthaScreen JAK biochemical assays (JAK1, 2, 3 and Tyk2) were carried in a common kinase reaction buffer (50 mM HEPES, pH 7.5, 0.01%...


US Patent US10947229 (2021)


BindingDB Entry DOI: 10.7270/Q2MC934F
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM350092
PNG
(((S)-2-(6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-in...)
Show SMILES CCc1cc(O)c(F)cc1-c1ccc2c(n[nH]c2c1)-c1nc2C[C@H](N(C)Cc2[nH]1)C(=O)N1CCN(CCO)C[C@H]1C |r|
Show InChI InChI=1S/C30H34FN7O3/c1-4-18-12-27(40)22(31)13-21(18)19-5-6-20-23(11-19)34-35-28(20)29-32-24-14-26(36(3)16-25(24)33-29)30(41)38-8-7-37(9-10-39)15-17(38)2/h5-6,11-13,17,26,39-40H,4,7-10,14-16H2,1-3H3/b29-28-/t17-,26+/m1/s1
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US Patent
0.0200n/an/an/an/an/an/an/an/a



Theravance Biopharma R&D IP, LLC

US Patent


Assay Description
A panel of four LanthaScreen JAK biochemical assays (JAK1, 2, 3 and Tyk2) were carried in a common kinase reaction buffer (50 mM HEPES, pH 7.5, 0.01%...


US Patent US10836763 (2020)


BindingDB Entry DOI: 10.7270/Q26D5X2K
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM350090
PNG
(((S)-3-(dimethylamino)pyrrolidin-1-yl)((S)-5-ethyl...)
Show SMILES CCc1cc(O)c(F)cc1-c1ccc2c(n[nH]c2c1)-c1nc2C[C@H](N(Cc2[nH]1)C(C)C)C(=O)N1CC[C@@H](C1)N(C)C |r|
Show InChI InChI=1S/C31H36FN7O2/c1-6-18-12-28(40)23(32)13-22(18)19-7-8-21-24(11-19)35-36-29(21)30-33-25-14-27(39(17(2)3)16-26(25)34-30)31(41)38-10-9-20(15-38)37(4)5/h7-8,11-13,17,20,27,40H,6,9-10,14-16H2,1-5H3/b30-29-/t20-,27-/m0/s1
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0.0200n/an/an/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q24F1VV8
More data for this
Ligand-Target Pair
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