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Compile Data Set for Download or QSAR

Found 125 hits with Last Name = 'liu' and Initial = 'yf'   
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
Replicase polyprotein 1ab


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM11233
PNG
(N-[(benzyloxy)carbonyl]-O-(tert-butyl)-L-threonyl-...)
Show SMILES C[C@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O |r|
Show InChI InChI=1S/C32H48N4O7/c1-21(43-32(2,3)4)27(36-31(41)42-20-23-13-9-6-10-14-23)30(40)35-26(17-22-11-7-5-8-12-22)29(39)34-25(19-37)18-24-15-16-33-28(24)38/h6,9-10,13-14,19,21-22,24-27H,5,7-8,11-12,15-18,20H2,1-4H3,(H,33,38)(H,34,39)(H,35,40)(H,36,41)/t21-,24-,25-,26-,27-/m0/s1
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PubMed
53 -41.5n/an/an/an/an/a7.525



TaiGen Biotechnology Co.



Assay Description
The effects of compound on enzyme activity were measured by using peptide cleavage assay. Cleavage products were resolved and analyzed with a reverse...


J Med Chem 49: 4971-80 (2006)


Article DOI: 10.1021/jm0603926
BindingDB Entry DOI: 10.7270/Q24B2ZJT
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM11232
PNG
(N-[(benzyloxy)carbonyl]-O-(tert-butyl)-L-threonyl-...)
Show SMILES CCOC(=O)\C=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)OC(C)(C)C |r|
Show InChI InChI=1S/C33H50N4O8/c1-8-43-27(38)15-14-25(19-24-16-17-34-29(24)39)35-30(40)26(18-21(2)3)36-31(41)28(22(4)45-33(5,6)7)37-32(42)44-20-23-12-10-9-11-13-23/h9-15,21-22,24-26,28H,8,16-20H2,1-7H3,(H,34,39)(H,35,40)(H,36,41)(H,37,42)/b15-14+/t22?,24-,25+,26-,28-/m0/s1
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58 -41.3n/an/an/an/an/a7.525



TaiGen Biotechnology Co.



Assay Description
The effects of compound on enzyme activity were measured by using peptide cleavage assay. Cleavage products were resolved and analyzed with a reverse...


J Med Chem 49: 4971-80 (2006)


Article DOI: 10.1021/jm0603926
BindingDB Entry DOI: 10.7270/Q24B2ZJT
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM11231
PNG
(N-[(benzyloxy)carbonyl]-L-valyl-N1-((1S,2E)-4-etho...)
Show SMILES CCOC(=O)\C=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C |r|
Show InChI InChI=1S/C30H44N4O7/c1-6-40-25(35)13-12-23(17-22-14-15-31-27(22)36)32-28(37)24(16-19(2)3)33-29(38)26(20(4)5)34-30(39)41-18-21-10-8-7-9-11-21/h7-13,19-20,22-24,26H,6,14-18H2,1-5H3,(H,31,36)(H,32,37)(H,33,38)(H,34,39)/b13-12+/t22-,23+,24-,26-/m0/s1
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660 -35.3n/an/an/an/an/a7.525



TaiGen Biotechnology Co.



Assay Description
The effects of compound on enzyme activity were measured by using peptide cleavage assay. Cleavage products were resolved and analyzed with a reverse...


J Med Chem 49: 4971-80 (2006)


Article DOI: 10.1021/jm0603926
BindingDB Entry DOI: 10.7270/Q24B2ZJT
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM11230
PNG
(AG7088 analogue 2d | CHEMBL277716 | N-[(benzyloxy)...)
Show SMILES CCOC(=O)\C=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C |r|
Show InChI InChI=1S/C33H42N4O7/c1-4-43-28(38)16-15-26(20-25-17-18-34-30(25)39)35-31(40)27(19-23-11-7-5-8-12-23)36-32(41)29(22(2)3)37-33(42)44-21-24-13-9-6-10-14-24/h5-16,22,25-27,29H,4,17-21H2,1-3H3,(H,34,39)(H,35,40)(H,36,41)(H,37,42)/b16-15+/t25-,26+,27-,29-/m0/s1
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2.26E+3 -32.2n/an/an/an/an/a7.525



TaiGen Biotechnology Co.



Assay Description
The effects of compound on enzyme activity were measured by using peptide cleavage assay. Cleavage products were resolved and analyzed with a reverse...


J Med Chem 49: 4971-80 (2006)


Article DOI: 10.1021/jm0603926
BindingDB Entry DOI: 10.7270/Q24B2ZJT
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM11229
PNG
(AG7088 analogue 2a | CHEMBL20636 | N-[(5-methyliso...)
Show SMILES CCOC(=O)\C=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C |r|
Show InChI InChI=1S/C30H38FN5O7/c1-5-42-25(37)11-10-22(16-20-12-13-32-27(20)38)33-28(39)23(15-19-6-8-21(31)9-7-19)34-30(41)26(17(2)3)35-29(40)24-14-18(4)43-36-24/h6-11,14,17,20,22-23,26H,5,12-13,15-16H2,1-4H3,(H,32,38)(H,33,39)(H,34,41)(H,35,40)/b11-10+/t20-,22+,23-,26-/m0/s1
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>1.00E+4>-28.5n/an/an/an/an/a7.525



TaiGen Biotechnology Co.



Assay Description
The effects of compound on enzyme activity were measured by using peptide cleavage assay. Cleavage products were resolved and analyzed with a reverse...


J Med Chem 49: 4971-80 (2006)


Article DOI: 10.1021/jm0603926
BindingDB Entry DOI: 10.7270/Q24B2ZJT
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase 17B


(Homo sapiens (Human))
BDBM50239006
PNG
(CHEMBL4060481)
Show SMILES Nc1c(sc2ncc(cc12)-c1ccsc1)-c1n[nH]c(=S)o1
Show InChI InChI=1S/C13H8N4OS3/c14-9-8-3-7(6-1-2-20-5-6)4-15-12(8)21-10(9)11-16-17-13(19)18-11/h1-5H,14H2,(H,17,19)
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n/an/a 29n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of DRAK2 (unknown origin)


Eur J Med Chem 130: 195-208 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.048
BindingDB Entry DOI: 10.7270/Q2XW4N3P
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase 17B


(Homo sapiens (Human))
BDBM50238989
PNG
(CHEMBL4087337)
Show SMILES COc1ccc2O\C(=C/c3ccc(O)c(O)c3)C(=O)c2c1
Show InChI InChI=1S/C16H12O5/c1-20-10-3-5-14-11(8-10)16(19)15(21-14)7-9-2-4-12(17)13(18)6-9/h2-8,17-18H,1H3/b15-7-
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n/an/a 250n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-tagged DRAK2 (unknown origin) autophosphorylation after 2 hrs by ADP-glo assay


Eur J Med Chem 130: 195-208 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.048
BindingDB Entry DOI: 10.7270/Q2XW4N3P
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase 17B


(Homo sapiens (Human))
BDBM50238990
PNG
(CHEMBL4105195)
Show SMILES CCOc1cc(\C=C2/Oc3ccc(OC)cc3C2=O)ccc1O
Show InChI InChI=1S/C18H16O5/c1-3-22-16-8-11(4-6-14(16)19)9-17-18(20)13-10-12(21-2)5-7-15(13)23-17/h4-10,19H,3H2,1-2H3/b17-9-
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n/an/a 330n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-tagged DRAK2 (unknown origin) autophosphorylation after 2 hrs by ADP-glo assay


Eur J Med Chem 130: 195-208 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.048
BindingDB Entry DOI: 10.7270/Q2XW4N3P
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase 17B


(Homo sapiens (Human))
BDBM50238997
PNG
(CHEMBL4076100)
Show SMILES CCOc1ccc2O\C(=C/c3ccc(O)c(OCC)c3)C(=O)c2c1
Show InChI InChI=1S/C19H18O5/c1-3-22-13-6-8-16-14(11-13)19(21)18(24-16)10-12-5-7-15(20)17(9-12)23-4-2/h5-11,20H,3-4H2,1-2H3/b18-10-
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n/an/a 410n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against monkey (Callithrix jacchus) plasma renin


Eur J Med Chem 130: 195-208 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.048
BindingDB Entry DOI: 10.7270/Q2XW4N3P
More data for this
Ligand-Target Pair
Angiopoietin-1 receptor


(Homo sapiens (Human))
BDBM50238989
PNG
(CHEMBL4087337)
Show SMILES COc1ccc2O\C(=C/c3ccc(O)c(O)c3)C(=O)c2c1
Show InChI InChI=1S/C16H12O5/c1-20-10-3-5-14-11(8-10)16(19)15(21-14)7-9-2-4-12(17)13(18)6-9/h2-8,17-18H,1H3/b15-7-
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n/an/a 510n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human TEK


Eur J Med Chem 130: 195-208 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.048
BindingDB Entry DOI: 10.7270/Q2XW4N3P
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase 17B


(Homo sapiens (Human))
BDBM50238996
PNG
(CHEMBL4099371)
Show SMILES CCOc1cc(\C=C2/Oc3ccc(OC(C)=O)cc3C2=O)ccc1O
Show InChI InChI=1S/C19H16O6/c1-3-23-17-8-12(4-6-15(17)21)9-18-19(22)14-10-13(24-11(2)20)5-7-16(14)25-18/h4-10,21H,3H2,1-2H3/b18-9-
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n/an/a 690n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human plasma renin


Eur J Med Chem 130: 195-208 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.048
BindingDB Entry DOI: 10.7270/Q2XW4N3P
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50580
PNG
((2Z)-2-(3,4-dihydroxybenzylidene)-6-hydroxy-coumar...)
Show SMILES Oc1ccc2C(=O)\C(Oc2c1)=C\c1ccc(O)c(O)c1
Show InChI InChI=1S/C15H10O5/c16-9-2-3-10-13(7-9)20-14(15(10)19)6-8-1-4-11(17)12(18)5-8/h1-7,16-18H/b14-6-
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n/an/a 850n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human plasma renin


Eur J Med Chem 130: 195-208 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.048
BindingDB Entry DOI: 10.7270/Q2XW4N3P
More data for this
Ligand-Target Pair
Angiopoietin-1 receptor


(Homo sapiens (Human))
BDBM50580
PNG
((2Z)-2-(3,4-dihydroxybenzylidene)-6-hydroxy-coumar...)
Show SMILES Oc1ccc2C(=O)\C(Oc2c1)=C\c1ccc(O)c(O)c1
Show InChI InChI=1S/C15H10O5/c16-9-2-3-10-13(7-9)20-14(15(10)19)6-8-1-4-11(17)12(18)5-8/h1-7,16-18H/b14-6-
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n/an/a 950n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human TEK


Eur J Med Chem 130: 195-208 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.048
BindingDB Entry DOI: 10.7270/Q2XW4N3P
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase 17B


(Homo sapiens (Human))
BDBM50238998
PNG
(CHEMBL4103220)
Show SMILES CCOc1cc(\C=C2/Oc3ccc(C)cc3C2=O)ccc1O
Show InChI InChI=1S/C18H16O4/c1-3-21-16-9-12(5-6-14(16)19)10-17-18(20)13-8-11(2)4-7-15(13)22-17/h4-10,19H,3H2,1-2H3/b17-10-
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n/an/a 960n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-tagged DRAK2 (unknown origin) autophosphorylation after 2 hrs by ADP-glo assay


Eur J Med Chem 130: 195-208 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.048
BindingDB Entry DOI: 10.7270/Q2XW4N3P
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase 17B


(Homo sapiens (Human))
BDBM50238995
PNG
(CHEMBL4072438)
Show SMILES Oc1ccc2O\C(=C/c3ccc(O)c(O)c3)C(=O)c2c1
Show InChI InChI=1S/C15H10O5/c16-9-2-4-13-10(7-9)15(19)14(20-13)6-8-1-3-11(17)12(18)5-8/h1-7,16-18H/b14-6-
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n/an/a 990n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-tagged DRAK2 (unknown origin) autophosphorylation after 2 hrs by ADP-glo assay


Eur J Med Chem 130: 195-208 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.048
BindingDB Entry DOI: 10.7270/Q2XW4N3P
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase 17B


(Homo sapiens (Human))
BDBM50580
PNG
((2Z)-2-(3,4-dihydroxybenzylidene)-6-hydroxy-coumar...)
Show SMILES Oc1ccc2C(=O)\C(Oc2c1)=C\c1ccc(O)c(O)c1
Show InChI InChI=1S/C15H10O5/c16-9-2-3-10-13(7-9)20-14(15(10)19)6-8-1-4-11(17)12(18)5-8/h1-7,16-18H/b14-6-
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n/an/a 1.02E+3n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-tagged DRAK2 (unknown origin) autophosphorylation after 2 hrs by ADP-glo assay


Eur J Med Chem 130: 195-208 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.048
BindingDB Entry DOI: 10.7270/Q2XW4N3P
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50238989
PNG
(CHEMBL4087337)
Show SMILES COc1ccc2O\C(=C/c3ccc(O)c(O)c3)C(=O)c2c1
Show InChI InChI=1S/C16H12O5/c1-20-10-3-5-14-11(8-10)16(19)15(21-14)7-9-2-4-12(17)13(18)6-9/h2-8,17-18H,1H3/b15-7-
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n/an/a 1.05E+3n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human AURORA-A


Eur J Med Chem 130: 195-208 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.048
BindingDB Entry DOI: 10.7270/Q2XW4N3P
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase 17B


(Homo sapiens (Human))
BDBM50238999
PNG
(CHEMBL4072264)
Show SMILES CCOc1cc(\C=C2/Oc3ccc(F)cc3C2=O)ccc1O
Show InChI InChI=1S/C17H13FO4/c1-2-21-15-7-10(3-5-13(15)19)8-16-17(20)12-9-11(18)4-6-14(12)22-16/h3-9,19H,2H2,1H3/b16-8-
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n/an/a 1.05E+3n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of hog man plasma renin activity


Eur J Med Chem 130: 195-208 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.048
BindingDB Entry DOI: 10.7270/Q2XW4N3P
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase 17B


(Homo sapiens (Human))
BDBM50239011
PNG
(CHEMBL4074827)
Show SMILES CCOc1cc(\C=C2/Oc3c(cccc3OC)C2=O)ccc1O
Show InChI InChI=1S/C18H16O5/c1-3-22-15-9-11(7-8-13(15)19)10-16-17(20)12-5-4-6-14(21-2)18(12)23-16/h4-10,19H,3H2,1-2H3/b16-10-
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n/an/a 1.29E+3n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-tagged DRAK2 (unknown origin) autophosphorylation after 2 hrs by ADP-glo assay


Eur J Med Chem 130: 195-208 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.048
BindingDB Entry DOI: 10.7270/Q2XW4N3P
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase 17B


(Homo sapiens (Human))
BDBM50024284
PNG
(CHEMBL3334979)
Show SMILES COc1ccc(cc1OC)-c1cnc2scc(NC(=O)C3CCCCC3)c2c1
Show InChI InChI=1S/C22H24N2O3S/c1-26-19-9-8-15(11-20(19)27-2)16-10-17-18(13-28-22(17)23-12-16)24-21(25)14-6-4-3-5-7-14/h8-14H,3-7H2,1-2H3,(H,24,25)
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n/an/a 1.31E+3n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-tagged DRAK2 (unknown origin) autophosphorylation after 2 hrs by ADP-glo assay


Eur J Med Chem 130: 195-208 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.048
BindingDB Entry DOI: 10.7270/Q2XW4N3P
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Bos taurus (Bovine))
BDBM50593885
PNG
(CHEMBL5195751)
Show SMILES [H][C@]12CC=C(COC(C)=O)[C@@]1([H])[C@]([H])(O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)OC=C2C(=O)Nc1ncco1 |r,c:41,t:3|
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n/an/a 1.37E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114379
BindingDB Entry DOI: 10.7270/Q21V5JZM
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase 17A


(Homo sapiens (Human))
BDBM50238990
PNG
(CHEMBL4105195)
Show SMILES CCOc1cc(\C=C2/Oc3ccc(OC)cc3C2=O)ccc1O
Show InChI InChI=1S/C18H16O5/c1-3-22-16-8-11(4-6-14(16)19)9-17-18(20)13-10-12(21-2)5-7-15(13)23-17/h4-10,19H,3H2,1-2H3/b17-9-
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n/an/a 1.41E+3n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human DRAK1


Eur J Med Chem 130: 195-208 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.048
BindingDB Entry DOI: 10.7270/Q2XW4N3P
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 5


(Homo sapiens (Human))
BDBM50580
PNG
((2Z)-2-(3,4-dihydroxybenzylidene)-6-hydroxy-coumar...)
Show SMILES Oc1ccc2C(=O)\C(Oc2c1)=C\c1ccc(O)c(O)c1
Show InChI InChI=1S/C15H10O5/c16-9-2-3-10-13(7-9)20-14(15(10)19)6-8-1-4-11(17)12(18)5-8/h1-7,16-18H/b14-6-
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n/an/a 1.50E+3n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human CDK5


Eur J Med Chem 130: 195-208 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.048
BindingDB Entry DOI: 10.7270/Q2XW4N3P
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase 17A


(Homo sapiens (Human))
BDBM50024284
PNG
(CHEMBL3334979)
Show SMILES COc1ccc(cc1OC)-c1cnc2scc(NC(=O)C3CCCCC3)c2c1
Show InChI InChI=1S/C22H24N2O3S/c1-26-19-9-8-15(11-20(19)27-2)16-10-17-18(13-28-22(17)23-12-16)24-21(25)14-6-4-3-5-7-14/h8-14H,3-7H2,1-2H3,(H,24,25)
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n/an/a 1.72E+3n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human DRAK1


Eur J Med Chem 130: 195-208 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.048
BindingDB Entry DOI: 10.7270/Q2XW4N3P
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Bos taurus (Bovine))
BDBM50593892
PNG
(CHEMBL5182310)
Show SMILES [H][C@]12CC=C(COC(C)=O)[C@@]1([H])[C@]([H])(O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)OC=C2C(=O)Nc1ccc(cc1)C#N |r,c:41,t:3|
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n/an/a 1.86E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114379
BindingDB Entry DOI: 10.7270/Q21V5JZM
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50580
PNG
((2Z)-2-(3,4-dihydroxybenzylidene)-6-hydroxy-coumar...)
Show SMILES Oc1ccc2C(=O)\C(Oc2c1)=C\c1ccc(O)c(O)c1
Show InChI InChI=1S/C15H10O5/c16-9-2-3-10-13(7-9)20-14(15(10)19)6-8-1-4-11(17)12(18)5-8/h1-7,16-18H/b14-6-
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n/an/a 1.95E+3n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human GSK3beta


Eur J Med Chem 130: 195-208 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.048
BindingDB Entry DOI: 10.7270/Q2XW4N3P
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50580
PNG
((2Z)-2-(3,4-dihydroxybenzylidene)-6-hydroxy-coumar...)
Show SMILES Oc1ccc2C(=O)\C(Oc2c1)=C\c1ccc(O)c(O)c1
Show InChI InChI=1S/C15H10O5/c16-9-2-3-10-13(7-9)20-14(15(10)19)6-8-1-4-11(17)12(18)5-8/h1-7,16-18H/b14-6-
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n/an/a 2.02E+3n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human ITK


Eur J Med Chem 130: 195-208 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.048
BindingDB Entry DOI: 10.7270/Q2XW4N3P
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Bos taurus (Bovine))
BDBM50593883
PNG
(CHEMBL5193622)
Show SMILES [H][C@]12CC=C(COC(C)=O)[C@@]1([H])[C@]([H])(O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)OC=C2C(=O)Nn1cccc1 |r,c:41,t:3|
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n/an/a 2.15E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114379
BindingDB Entry DOI: 10.7270/Q21V5JZM
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 9


(Homo sapiens (Human))
BDBM50580
PNG
((2Z)-2-(3,4-dihydroxybenzylidene)-6-hydroxy-coumar...)
Show SMILES Oc1ccc2C(=O)\C(Oc2c1)=C\c1ccc(O)c(O)c1
Show InChI InChI=1S/C15H10O5/c16-9-2-3-10-13(7-9)20-14(15(10)19)6-8-1-4-11(17)12(18)5-8/h1-7,16-18H/b14-6-
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n/an/a 2.16E+3n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human CDK9


Eur J Med Chem 130: 195-208 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.048
BindingDB Entry DOI: 10.7270/Q2XW4N3P
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50238989
PNG
(CHEMBL4087337)
Show SMILES COc1ccc2O\C(=C/c3ccc(O)c(O)c3)C(=O)c2c1
Show InChI InChI=1S/C16H12O5/c1-20-10-3-5-14-11(8-10)16(19)15(21-14)7-9-2-4-12(17)13(18)6-9/h2-8,17-18H,1H3/b15-7-
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n/an/a 2.19E+3n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human ITK


Eur J Med Chem 130: 195-208 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.048
BindingDB Entry DOI: 10.7270/Q2XW4N3P
More data for this
Ligand-Target Pair
Death-associated protein kinase 3


(Homo sapiens (Human))
BDBM50580
PNG
((2Z)-2-(3,4-dihydroxybenzylidene)-6-hydroxy-coumar...)
Show SMILES Oc1ccc2C(=O)\C(Oc2c1)=C\c1ccc(O)c(O)c1
Show InChI InChI=1S/C15H10O5/c16-9-2-3-10-13(7-9)20-14(15(10)19)6-8-1-4-11(17)12(18)5-8/h1-7,16-18H/b14-6-
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n/an/a 2.33E+3n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human DAPK3


Eur J Med Chem 130: 195-208 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.048
BindingDB Entry DOI: 10.7270/Q2XW4N3P
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 6


(Homo sapiens (Human))
BDBM50580
PNG
((2Z)-2-(3,4-dihydroxybenzylidene)-6-hydroxy-coumar...)
Show SMILES Oc1ccc2C(=O)\C(Oc2c1)=C\c1ccc(O)c(O)c1
Show InChI InChI=1S/C15H10O5/c16-9-2-3-10-13(7-9)20-14(15(10)19)6-8-1-4-11(17)12(18)5-8/h1-7,16-18H/b14-6-
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n/an/a 2.44E+3n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human CDK6


Eur J Med Chem 130: 195-208 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.048
BindingDB Entry DOI: 10.7270/Q2XW4N3P
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase 17B


(Homo sapiens (Human))
BDBM50239003
PNG
(CHEMBL4101141)
Show SMILES CCOc1cc(\C=C2/Oc3cc(OC)ccc3C2=O)ccc1O
Show InChI InChI=1S/C18H16O5/c1-3-22-16-8-11(4-7-14(16)19)9-17-18(20)13-6-5-12(21-2)10-15(13)23-17/h4-10,19H,3H2,1-2H3/b17-9-
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n/an/a 2.44E+3n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-tagged DRAK2 (unknown origin) autophosphorylation after 2 hrs by ADP-glo assay


Eur J Med Chem 130: 195-208 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.048
BindingDB Entry DOI: 10.7270/Q2XW4N3P
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4


(Homo sapiens (Human))
BDBM50580
PNG
((2Z)-2-(3,4-dihydroxybenzylidene)-6-hydroxy-coumar...)
Show SMILES Oc1ccc2C(=O)\C(Oc2c1)=C\c1ccc(O)c(O)c1
Show InChI InChI=1S/C15H10O5/c16-9-2-3-10-13(7-9)20-14(15(10)19)6-8-1-4-11(17)12(18)5-8/h1-7,16-18H/b14-6-
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n/an/a 2.82E+3n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human CDK4


Eur J Med Chem 130: 195-208 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.048
BindingDB Entry DOI: 10.7270/Q2XW4N3P
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Blk


(Homo sapiens (Human))
BDBM50580
PNG
((2Z)-2-(3,4-dihydroxybenzylidene)-6-hydroxy-coumar...)
Show SMILES Oc1ccc2C(=O)\C(Oc2c1)=C\c1ccc(O)c(O)c1
Show InChI InChI=1S/C15H10O5/c16-9-2-3-10-13(7-9)20-14(15(10)19)6-8-1-4-11(17)12(18)5-8/h1-7,16-18H/b14-6-
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n/an/a 2.88E+3n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human BLK


Eur J Med Chem 130: 195-208 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.048
BindingDB Entry DOI: 10.7270/Q2XW4N3P
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Blk


(Homo sapiens (Human))
BDBM50238989
PNG
(CHEMBL4087337)
Show SMILES COc1ccc2O\C(=C/c3ccc(O)c(O)c3)C(=O)c2c1
Show InChI InChI=1S/C16H12O5/c1-20-10-3-5-14-11(8-10)16(19)15(21-14)7-9-2-4-12(17)13(18)6-9/h2-8,17-18H,1H3/b15-7-
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n/an/a 3.05E+3n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human BLK


Eur J Med Chem 130: 195-208 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.048
BindingDB Entry DOI: 10.7270/Q2XW4N3P
More data for this
Ligand-Target Pair
Death-associated protein kinase 2


(Homo sapiens (Human))
BDBM50580
PNG
((2Z)-2-(3,4-dihydroxybenzylidene)-6-hydroxy-coumar...)
Show SMILES Oc1ccc2C(=O)\C(Oc2c1)=C\c1ccc(O)c(O)c1
Show InChI InChI=1S/C15H10O5/c16-9-2-3-10-13(7-9)20-14(15(10)19)6-8-1-4-11(17)12(18)5-8/h1-7,16-18H/b14-6-
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n/an/a 3.07E+3n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human DAPK2


Eur J Med Chem 130: 195-208 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.048
BindingDB Entry DOI: 10.7270/Q2XW4N3P
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase 17B


(Homo sapiens (Human))
BDBM50036932
PNG
(CHEMBL1478023 | US11866416, Compound SN-II-118)
Show SMILES Oc1ccc(\C=C2/Oc3ccccc3C2=O)cc1O
Show InChI InChI=1S/C15H10O4/c16-11-6-5-9(7-12(11)17)8-14-15(18)10-3-1-2-4-13(10)19-14/h1-8,16-17H/b14-8-
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n/an/a 3.08E+3n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Compound was tested for the inhibitory constant for mouse kidney cytidine deaminase


Eur J Med Chem 130: 195-208 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.048
BindingDB Entry DOI: 10.7270/Q2XW4N3P
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase 17B


(Homo sapiens (Human))
BDBM50238984
PNG
(CHEMBL2253274)
Show SMILES COc1cc(\C=C2/Oc3ccccc3C2=O)ccc1O
Show InChI InChI=1S/C16H12O4/c1-19-14-8-10(6-7-12(14)17)9-15-16(18)11-4-2-3-5-13(11)20-15/h2-9,17H,1H3/b15-9-
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n/an/a 3.11E+3n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-tagged DRAK2 (unknown origin) autophosphorylation after 2 hrs by ADP-glo assay


Eur J Med Chem 130: 195-208 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.048
BindingDB Entry DOI: 10.7270/Q2XW4N3P
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase 17B


(Homo sapiens (Human))
BDBM50238986
PNG
(CHEMBL2253275)
Show SMILES CCOc1cc(\C=C2/Oc3ccccc3C2=O)ccc1O
Show InChI InChI=1S/C17H14O4/c1-2-20-15-9-11(7-8-13(15)18)10-16-17(19)12-5-3-4-6-14(12)21-16/h3-10,18H,2H2,1H3/b16-10-
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n/an/a 3.24E+3n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-tagged DRAK2 (unknown origin) autophosphorylation after 2 hrs by ADP-glo assay


Eur J Med Chem 130: 195-208 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.048
BindingDB Entry DOI: 10.7270/Q2XW4N3P
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase 17B


(Homo sapiens (Human))
BDBM50239009
PNG
(CHEMBL4073831)
Show SMILES CCCCOc1ccc2O\C(=C/c3ccc(O)c(OCC)c3)C(=O)c2c1
Show InChI InChI=1S/C21H22O5/c1-3-5-10-25-15-7-9-18-16(13-15)21(23)20(26-18)12-14-6-8-17(22)19(11-14)24-4-2/h6-9,11-13,22H,3-5,10H2,1-2H3/b20-12-
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n/an/a 3.66E+3n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-tagged DRAK2 (unknown origin) autophosphorylation after 2 hrs by ADP-glo assay


Eur J Med Chem 130: 195-208 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.048
BindingDB Entry DOI: 10.7270/Q2XW4N3P
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Bos taurus (Bovine))
BDBM50593889
PNG
(CHEMBL5199315)
Show SMILES [H][C@]12CC=C(COC(C)=O)[C@@]1([H])[C@]([H])(O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)OC=C2C(=O)Nc1ccc(Br)c2ccccc12 |r,c:41,t:3|
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n/an/a 4.14E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114379
BindingDB Entry DOI: 10.7270/Q21V5JZM
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50580
PNG
((2Z)-2-(3,4-dihydroxybenzylidene)-6-hydroxy-coumar...)
Show SMILES Oc1ccc2C(=O)\C(Oc2c1)=C\c1ccc(O)c(O)c1
Show InChI InChI=1S/C15H10O5/c16-9-2-3-10-13(7-9)20-14(15(10)19)6-8-1-4-11(17)12(18)5-8/h1-7,16-18H/b14-6-
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n/an/a 4.26E+3n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human JAK3


Eur J Med Chem 130: 195-208 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.048
BindingDB Entry DOI: 10.7270/Q2XW4N3P
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM50580
PNG
((2Z)-2-(3,4-dihydroxybenzylidene)-6-hydroxy-coumar...)
Show SMILES Oc1ccc2C(=O)\C(Oc2c1)=C\c1ccc(O)c(O)c1
Show InChI InChI=1S/C15H10O5/c16-9-2-3-10-13(7-9)20-14(15(10)19)6-8-1-4-11(17)12(18)5-8/h1-7,16-18H/b14-6-
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n/an/a 4.63E+3n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human SYK


Eur J Med Chem 130: 195-208 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.048
BindingDB Entry DOI: 10.7270/Q2XW4N3P
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50238990
PNG
(CHEMBL4105195)
Show SMILES CCOc1cc(\C=C2/Oc3ccc(OC)cc3C2=O)ccc1O
Show InChI InChI=1S/C18H16O5/c1-3-22-16-8-11(4-6-14(16)19)9-17-18(20)13-10-12(21-2)5-7-15(13)23-17/h4-10,19H,3H2,1-2H3/b17-9-
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n/an/a 5.00E+3n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of rat plasma renin activity


Eur J Med Chem 130: 195-208 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.048
BindingDB Entry DOI: 10.7270/Q2XW4N3P
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50238990
PNG
(CHEMBL4105195)
Show SMILES CCOc1cc(\C=C2/Oc3ccc(OC)cc3C2=O)ccc1O
Show InChI InChI=1S/C18H16O5/c1-3-22-16-8-11(4-6-14(16)19)9-17-18(20)13-10-12(21-2)5-7-15(13)23-17/h4-10,19H,3H2,1-2H3/b17-9-
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n/an/a 5.01E+3n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human GSK3beta


Eur J Med Chem 130: 195-208 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.048
BindingDB Entry DOI: 10.7270/Q2XW4N3P
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50238989
PNG
(CHEMBL4087337)
Show SMILES COc1ccc2O\C(=C/c3ccc(O)c(O)c3)C(=O)c2c1
Show InChI InChI=1S/C16H12O5/c1-20-10-3-5-14-11(8-10)16(19)15(21-14)7-9-2-4-12(17)13(18)6-9/h2-8,17-18H,1H3/b15-7-
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n/an/a 5.03E+3n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human plasma renin


Eur J Med Chem 130: 195-208 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.048
BindingDB Entry DOI: 10.7270/Q2XW4N3P
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Bos taurus (Bovine))
BDBM50593879
PNG
(CHEMBL5188486)
Show SMILES [H][C@]12CC=C(COC(C)=O)[C@@]1([H])[C@]([H])(O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)OC=C2C(=O)Oc1cccc(c1)C#N |r,c:41,t:3|
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n/an/a 5.15E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114379
BindingDB Entry DOI: 10.7270/Q21V5JZM
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Blk


(Homo sapiens (Human))
BDBM50238990
PNG
(CHEMBL4105195)
Show SMILES CCOc1cc(\C=C2/Oc3ccc(OC)cc3C2=O)ccc1O
Show InChI InChI=1S/C18H16O5/c1-3-22-16-8-11(4-6-14(16)19)9-17-18(20)13-10-12(21-2)5-7-15(13)23-17/h4-10,19H,3H2,1-2H3/b17-9-
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n/an/a 5.26E+3n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human BLK


Eur J Med Chem 130: 195-208 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.048
BindingDB Entry DOI: 10.7270/Q2XW4N3P
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50238989
PNG
(CHEMBL4087337)
Show SMILES COc1ccc2O\C(=C/c3ccc(O)c(O)c3)C(=O)c2c1
Show InChI InChI=1S/C16H12O5/c1-20-10-3-5-14-11(8-10)16(19)15(21-14)7-9-2-4-12(17)13(18)6-9/h2-8,17-18H,1H3/b15-7-
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n/an/a 5.30E+3n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibitory activity against the thymidylate synthase in the Permeabilized L1210 cells


Eur J Med Chem 130: 195-208 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.048
BindingDB Entry DOI: 10.7270/Q2XW4N3P
More data for this
Ligand-Target Pair
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