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Compile Data Set for Download or QSAR

Found 16 hits from Capital Normal University   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
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
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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n/an/a 2.10n/an/an/an/an/an/a



Capital Normal University

Curated by ChEMBL


Assay Description
Inhibition of human dihydrofolate reductase by spectrophotometric analysis


Eur J Med Chem 64: 401-9 (2013)


Article DOI: 10.1016/j.ejmech.2013.04.017
BindingDB Entry DOI: 10.7270/Q20P11F4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
TGF-beta receptor type I


(Homo sapiens)
BDBM50441661
PNG
(CHEMBL2435034)
Show SMILES Cc1cccc(n1)-c1nc(CNc2ccc(cc2)S(N)(=O)=O)cn1-c1ccc2OCOc2c1
Show InChI InChI=1S/C23H21N5O4S/c1-15-3-2-4-20(26-15)23-27-17(12-25-16-5-8-19(9-6-16)33(24,29)30)13-28(23)18-7-10-21-22(11-18)32-14-31-21/h2-11,13,25H,12,14H2,1H3,(H2,24,29,30)
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n/an/a 240n/an/an/an/an/an/a



Capital Normal University

Curated by ChEMBL


Assay Description
Inhibition of TGFbeta-induced downstream transcriptional activation of ALK5 (unknown origin) expressed in CHO-HIR cells assessed as intracellular tra...


Bioorg Med Chem Lett 23: 5850-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.105
BindingDB Entry DOI: 10.7270/Q2WM1FVV
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
BDBM18795
PNG
((2S)-2-[(5-{methyl[(2-methyl-4-oxo-1,4-dihydroquin...)
Show SMILES CN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(s1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1
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n/an/a 260n/an/an/an/an/an/a



Capital Normal University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged thymidylate synthase assessed as N5,N10-methylenetetrahydrofolate oxidation to dihydrofolate after 20 mins...


Eur J Med Chem 64: 401-9 (2013)


Article DOI: 10.1016/j.ejmech.2013.04.017
BindingDB Entry DOI: 10.7270/Q20P11F4
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens)
BDBM50110208
PNG
(4-(4-(benzo[d][1,3]dioxol-5-yl)-5-(pyridin-2-yl)-1...)
Show SMILES NC(=O)c1ccc(cc1)-c1nc(c([nH]1)-c1ccc2OCOc2c1)-c1ccccn1
Show InChI InChI=1S/C22H16N4O3/c23-21(27)13-4-6-14(7-5-13)22-25-19(20(26-22)16-3-1-2-10-24-16)15-8-9-17-18(11-15)29-12-28-17/h1-11H,12H2,(H2,23,27)(H,25,26)
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n/an/a 350n/an/an/an/an/an/a



Capital Normal University

Curated by ChEMBL


Assay Description
Inhibition of TGFbeta-induced downstream transcriptional activation of ALK5 (unknown origin) expressed in CHO-HIR cells assessed as intracellular tra...


Bioorg Med Chem Lett 23: 5850-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.105
BindingDB Entry DOI: 10.7270/Q2WM1FVV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
TGF-beta receptor type I


(Homo sapiens)
BDBM50441660
PNG
(CHEMBL2435035)
Show SMILES Cc1cccc(n1)-c1nc(CNc2ccc(cc2)C#N)cn1-c1ccc2OCOc2c1
Show InChI InChI=1S/C24H19N5O2/c1-16-3-2-4-21(27-16)24-28-19(13-26-18-7-5-17(12-25)6-8-18)14-29(24)20-9-10-22-23(11-20)31-15-30-22/h2-11,14,26H,13,15H2,1H3
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n/an/a 650n/an/an/an/an/an/a



Capital Normal University

Curated by ChEMBL


Assay Description
Inhibition of TGFbeta-induced downstream transcriptional activation of ALK5 (unknown origin) expressed in CHO-HIR cells assessed as intracellular tra...


Bioorg Med Chem Lett 23: 5850-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.105
BindingDB Entry DOI: 10.7270/Q2WM1FVV
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens)
BDBM50441659
PNG
(CHEMBL2435036)
Show SMILES Cc1cccc(n1)-c1nc(CNc2ccc(cc2)C(N)=O)cn1-c1ccc2OCOc2c1
Show InChI InChI=1S/C24H21N5O3/c1-15-3-2-4-20(27-15)24-28-18(12-26-17-7-5-16(6-8-17)23(25)30)13-29(24)19-9-10-21-22(11-19)32-14-31-21/h2-11,13,26H,12,14H2,1H3,(H2,25,30)
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n/an/a 800n/an/an/an/an/an/a



Capital Normal University

Curated by ChEMBL


Assay Description
Inhibition of TGFbeta-induced downstream transcriptional activation of ALK5 (unknown origin) expressed in CHO-HIR cells assessed as intracellular tra...


Bioorg Med Chem Lett 23: 5850-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.105
BindingDB Entry DOI: 10.7270/Q2WM1FVV
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens)
BDBM50441662
PNG
(CHEMBL2435041)
Show SMILES Cc1cccc(n1)-c1nc(CNC(=O)Nc2ccccc2)cn1-c1ccc2OCOc2c1
Show InChI InChI=1S/C24H21N5O3/c1-16-6-5-9-20(26-16)23-27-18(13-25-24(30)28-17-7-3-2-4-8-17)14-29(23)19-10-11-21-22(12-19)32-15-31-21/h2-12,14H,13,15H2,1H3,(H2,25,28,30)
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n/an/a 950n/an/an/an/an/an/a



Capital Normal University

Curated by ChEMBL


Assay Description
Inhibition of TGFbeta-induced downstream transcriptional activation of ALK5 (unknown origin) expressed in CHO-HIR cells assessed as intracellular tra...


Bioorg Med Chem Lett 23: 5850-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.105
BindingDB Entry DOI: 10.7270/Q2WM1FVV
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens)
BDBM50441666
PNG
(CHEMBL2435044)
Show SMILES Cc1cccc(n1)-c1nc(CO)cn1-c1ccc2OCOc2c1
Show InChI InChI=1S/C17H15N3O3/c1-11-3-2-4-14(18-11)17-19-12(9-21)8-20(17)13-5-6-15-16(7-13)23-10-22-15/h2-8,21H,9-10H2,1H3
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n/an/a 990n/an/an/an/an/an/a



Capital Normal University

Curated by ChEMBL


Assay Description
Inhibition of TGFbeta-induced downstream transcriptional activation of ALK5 (unknown origin) expressed in CHO-HIR cells assessed as intracellular tra...


Bioorg Med Chem Lett 23: 5850-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.105
BindingDB Entry DOI: 10.7270/Q2WM1FVV
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50434818
PNG
(CHEMBL2387094)
Show SMILES Nc1nc(N)c2cc(CSC(=S)N3CCN(CC3)c3ccc(cc3)[N+]([O-])=O)ccc2n1
Show InChI InChI=1S/C20H21N7O2S2/c21-18-16-11-13(1-6-17(16)23-19(22)24-18)12-31-20(30)26-9-7-25(8-10-26)14-2-4-15(5-3-14)27(28)29/h1-6,11H,7-10,12H2,(H4,21,22,23,24)
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n/an/a 1.61E+3n/an/an/an/an/an/a



Capital Normal University

Curated by ChEMBL


Assay Description
Inhibition of human dihydrofolate reductase by spectrophotometric analysis


Eur J Med Chem 64: 401-9 (2013)


Article DOI: 10.1016/j.ejmech.2013.04.017
BindingDB Entry DOI: 10.7270/Q20P11F4
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens)
BDBM50441663
PNG
(CHEMBL2435040)
Show SMILES Cc1cccc(n1)-c1nc(CNC(=O)N2CCOCC2)cn1-c1ccc2OCOc2c1
Show InChI InChI=1S/C22H23N5O4/c1-15-3-2-4-18(24-15)21-25-16(12-23-22(28)26-7-9-29-10-8-26)13-27(21)17-5-6-19-20(11-17)31-14-30-19/h2-6,11,13H,7-10,12,14H2,1H3,(H,23,28)
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n/an/a 1.78E+3n/an/an/an/an/an/a



Capital Normal University

Curated by ChEMBL


Assay Description
Inhibition of TGFbeta-induced downstream transcriptional activation of ALK5 (unknown origin) expressed in CHO-HIR cells assessed as intracellular tra...


Bioorg Med Chem Lett 23: 5850-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.105
BindingDB Entry DOI: 10.7270/Q2WM1FVV
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens)
BDBM50441664
PNG
(CHEMBL2435039)
Show SMILES CC(C)NC(=O)NCc1cn(c(n1)-c1cccc(C)n1)-c1ccc2OCOc2c1
Show InChI InChI=1S/C21H23N5O3/c1-13(2)23-21(27)22-10-15-11-26(16-7-8-18-19(9-16)29-12-28-18)20(25-15)17-6-4-5-14(3)24-17/h4-9,11,13H,10,12H2,1-3H3,(H2,22,23,27)
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n/an/a 2.08E+3n/an/an/an/an/an/a



Capital Normal University

Curated by ChEMBL


Assay Description
Inhibition of TGFbeta-induced downstream transcriptional activation of ALK5 (unknown origin) expressed in CHO-HIR cells assessed as intracellular tra...


Bioorg Med Chem Lett 23: 5850-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.105
BindingDB Entry DOI: 10.7270/Q2WM1FVV
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50434819
PNG
(CHEMBL2387090)
Show SMILES Nc1nc(N)c2cc(CSC(=S)N3CCN(CC3)c3ccc(F)cc3)ccc2n1
Show InChI InChI=1S/C20H21FN6S2/c21-14-2-4-15(5-3-14)26-7-9-27(10-8-26)20(28)29-12-13-1-6-17-16(11-13)18(22)25-19(23)24-17/h1-6,11H,7-10,12H2,(H4,22,23,24,25)
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n/an/a 2.11E+3n/an/an/an/an/an/a



Capital Normal University

Curated by ChEMBL


Assay Description
Inhibition of human dihydrofolate reductase by spectrophotometric analysis


Eur J Med Chem 64: 401-9 (2013)


Article DOI: 10.1016/j.ejmech.2013.04.017
BindingDB Entry DOI: 10.7270/Q20P11F4
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens)
BDBM50441667
PNG
(CHEMBL2435043)
Show SMILES CCOC(=O)c1cn(c(n1)-c1cccc(C)n1)-c1ccc2OCOc2c1
Show InChI InChI=1S/C19H17N3O4/c1-3-24-19(23)15-10-22(13-7-8-16-17(9-13)26-11-25-16)18(21-15)14-6-4-5-12(2)20-14/h4-10H,3,11H2,1-2H3
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n/an/a 2.43E+3n/an/an/an/an/an/a



Capital Normal University

Curated by ChEMBL


Assay Description
Inhibition of TGFbeta-induced downstream transcriptional activation of ALK5 (unknown origin) expressed in CHO-HIR cells assessed as intracellular tra...


Bioorg Med Chem Lett 23: 5850-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.105
BindingDB Entry DOI: 10.7270/Q2WM1FVV
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens)
BDBM50441665
PNG
(CHEMBL2435045)
Show SMILES Cc1cccc(n1)-c1nc(CN2C(=O)c3ccccc3C2=O)cn1-c1ccc2OCOc2c1
Show InChI InChI=1S/C25H18N4O4/c1-15-5-4-8-20(26-15)23-27-16(12-28(23)17-9-10-21-22(11-17)33-14-32-21)13-29-24(30)18-6-2-3-7-19(18)25(29)31/h2-12H,13-14H2,1H3
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n/an/a 3.36E+3n/an/an/an/an/an/a



Capital Normal University

Curated by ChEMBL


Assay Description
Inhibition of TGFbeta-induced downstream transcriptional activation of ALK5 (unknown origin) expressed in CHO-HIR cells assessed as intracellular tra...


Bioorg Med Chem Lett 23: 5850-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.105
BindingDB Entry DOI: 10.7270/Q2WM1FVV
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens)
BDBM50441658
PNG
(CHEMBL2435037)
Show SMILES Cc1cccc(n1)-c1nc(cn1-c1ccc2OCOc2c1)C(N)=O
Show InChI InChI=1S/C17H14N4O3/c1-10-3-2-4-12(19-10)17-20-13(16(18)22)8-21(17)11-5-6-14-15(7-11)24-9-23-14/h2-8H,9H2,1H3,(H2,18,22)
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n/an/a 3.82E+3n/an/an/an/an/an/a



Capital Normal University

Curated by ChEMBL


Assay Description
Inhibition of TGFbeta-induced downstream transcriptional activation of ALK5 (unknown origin) expressed in CHO-HIR cells assessed as intracellular tra...


Bioorg Med Chem Lett 23: 5850-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.105
BindingDB Entry DOI: 10.7270/Q2WM1FVV
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50434820
PNG
(CHEMBL2387104)
Show SMILES COc1ccc(cc1)N1CCN(CC1)C(=S)SCc1ccc2nc(N)nc(N)c2c1
Show InChI InChI=1S/C21H24N6OS2/c1-28-16-5-3-15(4-6-16)26-8-10-27(11-9-26)21(29)30-13-14-2-7-18-17(12-14)19(22)25-20(23)24-18/h2-7,12H,8-11,13H2,1H3,(H4,22,23,24,25)
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n/an/a 5.96E+3n/an/an/an/an/an/a



Capital Normal University

Curated by ChEMBL


Assay Description
Inhibition of human dihydrofolate reductase by spectrophotometric analysis


Eur J Med Chem 64: 401-9 (2013)


Article DOI: 10.1016/j.ejmech.2013.04.017
BindingDB Entry DOI: 10.7270/Q20P11F4
More data for this
Ligand-Target Pair