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Compile Data Set for Download or QSAR

Found 94 hits Enz. Inhib. hit(s) with all data for entry = 50043739   
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
Protein kinase N1


(Homo sapiens)
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Heinrich-Heine-Universit£t D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of PRK1 (unknown origin)


J Nat Prod 77: 49-56 (2014)


Article DOI: 10.1021/np4005745
BindingDB Entry DOI: 10.7270/Q2X63PDV
More data for this
Ligand-Target Pair
NUAK family SNF1-like kinase 1


(Homo sapiens)
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 8n/an/an/an/an/an/a



Heinrich-Heine-Universit£t D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of ARK5 (unknown origin)


J Nat Prod 77: 49-56 (2014)


Article DOI: 10.1021/np4005745
BindingDB Entry DOI: 10.7270/Q2X63PDV
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 8n/an/an/an/an/an/a



Heinrich-Heine-Universit£t D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of aurora-B (unknown origin)


J Nat Prod 77: 49-56 (2014)


Article DOI: 10.1021/np4005745
BindingDB Entry DOI: 10.7270/Q2X63PDV
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 30n/an/an/an/an/an/a



Heinrich-Heine-Universit£t D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of AKT1 (unknown origin)


J Nat Prod 77: 49-56 (2014)


Article DOI: 10.1021/np4005745
BindingDB Entry DOI: 10.7270/Q2X63PDV
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 30n/an/an/an/an/an/a



Heinrich-Heine-Universit£t D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of ALK (unknown origin)


J Nat Prod 77: 49-56 (2014)


Article DOI: 10.1021/np4005745
BindingDB Entry DOI: 10.7270/Q2X63PDV
More data for this
Ligand-Target Pair
AXL receptor tyrosine kinase


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 40n/an/an/an/an/an/a



Heinrich-Heine-Universit£t D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of AXL (unknown origin)


J Nat Prod 77: 49-56 (2014)


Article DOI: 10.1021/np4005745
BindingDB Entry DOI: 10.7270/Q2X63PDV
More data for this
Ligand-Target Pair
Insulin-like growth factor I receptor


(Homo sapiens (Human))
BDBM50445473
PNG
(CHEMBL3104851)
Show SMILES Cc1c(O)c(O)c2O[C@H]3O[C@H](C(=O)c4c(O)c(O)c(O)c(C)c34)c2c1C=O
Show InChI InChI=1S/C18H14O9/c1-4-6(3-19)8-16-13(23)9-7(5(2)11(21)14(24)12(9)22)18(26-16)27-17(8)15(25)10(4)20/h3,16,18,20-22,24-25H,1-2H3/t16-,18+/m0/s1
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n/an/a 70n/an/an/an/an/an/a



Heinrich-Heine-Universit£t D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of IGF1R (unknown origin)


J Nat Prod 77: 49-56 (2014)


Article DOI: 10.1021/np4005745
BindingDB Entry DOI: 10.7270/Q2X63PDV
More data for this
Ligand-Target Pair
Histone deacetylase 3/NCoR1


(Homo sapiens (human))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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n/an/a 70n/an/an/an/an/an/a



Heinrich-Heine-Universit£t D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC3 (unknown origin) using Fluor-de-Lys-SIRT1 as substrate by fluorescence assay


J Nat Prod 77: 49-56 (2014)


Article DOI: 10.1021/np4005745
BindingDB Entry DOI: 10.7270/Q2X63PDV
More data for this
Ligand-Target Pair
Focal adhesion kinase 1/vascular endothelial growth factor receptor 3


(Homo sapiens (human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 80n/an/an/an/an/an/a



Heinrich-Heine-Universit£t D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of FAK (unknown origin)


J Nat Prod 77: 49-56 (2014)


Article DOI: 10.1021/np4005745
BindingDB Entry DOI: 10.7270/Q2X63PDV
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PIM


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 110n/an/an/an/an/an/a



Heinrich-Heine-Universit£t D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of PIM1 (unknown origin)


J Nat Prod 77: 49-56 (2014)


Article DOI: 10.1021/np4005745
BindingDB Entry DOI: 10.7270/Q2X63PDV
More data for this
Ligand-Target Pair
Insulin-like growth factor I receptor


(Homo sapiens (Human))
BDBM50445474
PNG
(CHEMBL3104855)
Show SMILES Cc1c(O)c(O)c2oc(cc2c1C=O)-c1c(C)c(O)c(O)c(O)c1C=O
Show InChI InChI=1S/C18H14O8/c1-6-9(4-19)8-3-11(26-18(8)17(25)13(6)21)12-7(2)14(22)16(24)15(23)10(12)5-20/h3-5,21-25H,1-2H3
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n/an/a 150n/an/an/an/an/an/a



Heinrich-Heine-Universit£t D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of IGF1R (unknown origin)


J Nat Prod 77: 49-56 (2014)


Article DOI: 10.1021/np4005745
BindingDB Entry DOI: 10.7270/Q2X63PDV
More data for this
Ligand-Target Pair
AXL receptor tyrosine kinase


(Homo sapiens (Human))
BDBM50445473
PNG
(CHEMBL3104851)
Show SMILES Cc1c(O)c(O)c2O[C@H]3O[C@H](C(=O)c4c(O)c(O)c(O)c(C)c34)c2c1C=O
Show InChI InChI=1S/C18H14O9/c1-4-6(3-19)8-16-13(23)9-7(5(2)11(21)14(24)12(9)22)18(26-16)27-17(8)15(25)10(4)20/h3,16,18,20-22,24-25H,1-2H3/t16-,18+/m0/s1
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n/an/a 160n/an/an/an/an/an/a



Heinrich-Heine-Universit£t D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of AXL (unknown origin)


J Nat Prod 77: 49-56 (2014)


Article DOI: 10.1021/np4005745
BindingDB Entry DOI: 10.7270/Q2X63PDV
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50445473
PNG
(CHEMBL3104851)
Show SMILES Cc1c(O)c(O)c2O[C@H]3O[C@H](C(=O)c4c(O)c(O)c(O)c(C)c34)c2c1C=O
Show InChI InChI=1S/C18H14O9/c1-4-6(3-19)8-16-13(23)9-7(5(2)11(21)14(24)12(9)22)18(26-16)27-17(8)15(25)10(4)20/h3,16,18,20-22,24-25H,1-2H3/t16-,18+/m0/s1
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n/an/a 180n/an/an/an/an/an/a



Heinrich-Heine-Universit£t D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of ALK (unknown origin)


J Nat Prod 77: 49-56 (2014)


Article DOI: 10.1021/np4005745
BindingDB Entry DOI: 10.7270/Q2X63PDV
More data for this
Ligand-Target Pair
Insulin-like growth factor I receptor


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 190n/an/an/an/an/an/a



Heinrich-Heine-Universit£t D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of IGF1R (unknown origin)


J Nat Prod 77: 49-56 (2014)


Article DOI: 10.1021/np4005745
BindingDB Entry DOI: 10.7270/Q2X63PDV
More data for this
Ligand-Target Pair
AXL receptor tyrosine kinase


(Homo sapiens (Human))
BDBM50445474
PNG
(CHEMBL3104855)
Show SMILES Cc1c(O)c(O)c2oc(cc2c1C=O)-c1c(C)c(O)c(O)c(O)c1C=O
Show InChI InChI=1S/C18H14O8/c1-6-9(4-19)8-3-11(26-18(8)17(25)13(6)21)12-7(2)14(22)16(24)15(23)10(12)5-20/h3-5,21-25H,1-2H3
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n/an/a 220n/an/an/an/an/an/a



Heinrich-Heine-Universit£t D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of AXL (unknown origin)


J Nat Prod 77: 49-56 (2014)


Article DOI: 10.1021/np4005745
BindingDB Entry DOI: 10.7270/Q2X63PDV
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50445474
PNG
(CHEMBL3104855)
Show SMILES Cc1c(O)c(O)c2oc(cc2c1C=O)-c1c(C)c(O)c(O)c(O)c1C=O
Show InChI InChI=1S/C18H14O8/c1-6-9(4-19)8-3-11(26-18(8)17(25)13(6)21)12-7(2)14(22)16(24)15(23)10(12)5-20/h3-5,21-25H,1-2H3
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n/an/a 250n/an/an/an/an/an/a



Heinrich-Heine-Universit£t D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of ALK (unknown origin)


J Nat Prod 77: 49-56 (2014)


Article DOI: 10.1021/np4005745
BindingDB Entry DOI: 10.7270/Q2X63PDV
More data for this
Ligand-Target Pair
Insulin-like growth factor I receptor


(Homo sapiens (Human))
BDBM7460
PNG
(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chrome...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
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n/an/a 300n/an/an/an/an/an/a



Heinrich-Heine-Universit£t D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of IGF1R (unknown origin)


J Nat Prod 77: 49-56 (2014)


Article DOI: 10.1021/np4005745
BindingDB Entry DOI: 10.7270/Q2X63PDV
More data for this
Ligand-Target Pair
Focal adhesion kinase 1/vascular endothelial growth factor receptor 3


(Homo sapiens (human))
BDBM50445473
PNG
(CHEMBL3104851)
Show SMILES Cc1c(O)c(O)c2O[C@H]3O[C@H](C(=O)c4c(O)c(O)c(O)c(C)c34)c2c1C=O
Show InChI InChI=1S/C18H14O9/c1-4-6(3-19)8-16-13(23)9-7(5(2)11(21)14(24)12(9)22)18(26-16)27-17(8)15(25)10(4)20/h3,16,18,20-22,24-25H,1-2H3/t16-,18+/m0/s1
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n/an/a 420n/an/an/an/an/an/a



Heinrich-Heine-Universit£t D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of FAK (unknown origin)


J Nat Prod 77: 49-56 (2014)


Article DOI: 10.1021/np4005745
BindingDB Entry DOI: 10.7270/Q2X63PDV
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PIM


(Homo sapiens (Human))
BDBM7460
PNG
(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chrome...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
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n/an/a 500n/an/an/an/an/an/a



Heinrich-Heine-Universit£t D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of PIM1 (unknown origin)


J Nat Prod 77: 49-56 (2014)


Article DOI: 10.1021/np4005745
BindingDB Entry DOI: 10.7270/Q2X63PDV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase NEK6


(Homo sapiens)
BDBM50445473
PNG
(CHEMBL3104851)
Show SMILES Cc1c(O)c(O)c2O[C@H]3O[C@H](C(=O)c4c(O)c(O)c(O)c(C)c34)c2c1C=O
Show InChI InChI=1S/C18H14O9/c1-4-6(3-19)8-16-13(23)9-7(5(2)11(21)14(24)12(9)22)18(26-16)27-17(8)15(25)10(4)20/h3,16,18,20-22,24-25H,1-2H3/t16-,18+/m0/s1
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n/an/a 520n/an/an/an/an/an/a



Heinrich-Heine-Universit£t D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of NEK6 (unknown origin)


J Nat Prod 77: 49-56 (2014)


Article DOI: 10.1021/np4005745
BindingDB Entry DOI: 10.7270/Q2X63PDV
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 540n/an/an/an/an/an/a



Heinrich-Heine-Universit£t D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of PLK1 (unknown origin)


J Nat Prod 77: 49-56 (2014)


Article DOI: 10.1021/np4005745
BindingDB Entry DOI: 10.7270/Q2X63PDV
More data for this
Ligand-Target Pair
Insulin-like growth factor I receptor


(Homo sapiens (Human))
BDBM50445475
PNG
(CHEMBL3104854)
Show SMILES Cc1c2COC(=O)c2c(O)c(O)c1O
Show InChI InChI=1S/C9H8O5/c1-3-4-2-14-9(13)5(4)7(11)8(12)6(3)10/h10-12H,2H2,1H3
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n/an/a 560n/an/an/an/an/an/a



Heinrich-Heine-Universit£t D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of IGF1R (unknown origin)


J Nat Prod 77: 49-56 (2014)


Article DOI: 10.1021/np4005745
BindingDB Entry DOI: 10.7270/Q2X63PDV
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50445473
PNG
(CHEMBL3104851)
Show SMILES Cc1c(O)c(O)c2O[C@H]3O[C@H](C(=O)c4c(O)c(O)c(O)c(C)c34)c2c1C=O
Show InChI InChI=1S/C18H14O9/c1-4-6(3-19)8-16-13(23)9-7(5(2)11(21)14(24)12(9)22)18(26-16)27-17(8)15(25)10(4)20/h3,16,18,20-22,24-25H,1-2H3/t16-,18+/m0/s1
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n/an/a 580n/an/an/an/an/an/a



Heinrich-Heine-Universit£t D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of wild type MET (unknown origin)


J Nat Prod 77: 49-56 (2014)


Article DOI: 10.1021/np4005745
BindingDB Entry DOI: 10.7270/Q2X63PDV
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM7460
PNG
(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chrome...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
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n/an/a 580n/an/an/an/an/an/a



Heinrich-Heine-Universit£t D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of wild type MET (unknown origin)


J Nat Prod 77: 49-56 (2014)


Article DOI: 10.1021/np4005745
BindingDB Entry DOI: 10.7270/Q2X63PDV
More data for this
Ligand-Target Pair
Focal adhesion kinase 1/vascular endothelial growth factor receptor 3


(Homo sapiens (human))
BDBM50445474
PNG
(CHEMBL3104855)
Show SMILES Cc1c(O)c(O)c2oc(cc2c1C=O)-c1c(C)c(O)c(O)c(O)c1C=O
Show InChI InChI=1S/C18H14O8/c1-6-9(4-19)8-3-11(26-18(8)17(25)13(6)21)12-7(2)14(22)16(24)15(23)10(12)5-20/h3-5,21-25H,1-2H3
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n/an/a 800n/an/an/an/an/an/a



Heinrich-Heine-Universit£t D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of FAK (unknown origin)


J Nat Prod 77: 49-56 (2014)


Article DOI: 10.1021/np4005745
BindingDB Entry DOI: 10.7270/Q2X63PDV
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM7460
PNG
(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chrome...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
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n/an/a 910n/an/an/an/an/an/a



Heinrich-Heine-Universit£t D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of aurora-B (unknown origin)


J Nat Prod 77: 49-56 (2014)


Article DOI: 10.1021/np4005745
BindingDB Entry DOI: 10.7270/Q2X63PDV
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 940n/an/an/an/an/an/a



Heinrich-Heine-Universit£t D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of wild type MET (unknown origin)


J Nat Prod 77: 49-56 (2014)


Article DOI: 10.1021/np4005745
BindingDB Entry DOI: 10.7270/Q2X63PDV
More data for this
Ligand-Target Pair
AXL receptor tyrosine kinase


(Homo sapiens (Human))
BDBM7460
PNG
(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chrome...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
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n/an/a 960n/an/an/an/an/an/a



Heinrich-Heine-Universit£t D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of AXL (unknown origin)


J Nat Prod 77: 49-56 (2014)


Article DOI: 10.1021/np4005745
BindingDB Entry DOI: 10.7270/Q2X63PDV
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50445474
PNG
(CHEMBL3104855)
Show SMILES Cc1c(O)c(O)c2oc(cc2c1C=O)-c1c(C)c(O)c(O)c(O)c1C=O
Show InChI InChI=1S/C18H14O8/c1-6-9(4-19)8-3-11(26-18(8)17(25)13(6)21)12-7(2)14(22)16(24)15(23)10(12)5-20/h3-5,21-25H,1-2H3
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n/an/a 1.12E+3n/an/an/an/an/an/a



Heinrich-Heine-Universit£t D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of wild type MET (unknown origin)


J Nat Prod 77: 49-56 (2014)


Article DOI: 10.1021/np4005745
BindingDB Entry DOI: 10.7270/Q2X63PDV
More data for this
Ligand-Target Pair
Focal adhesion kinase 1/vascular endothelial growth factor receptor 3


(Homo sapiens (human))
BDBM7460
PNG
(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chrome...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
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n/an/a 1.20E+3n/an/an/an/an/an/a



Heinrich-Heine-Universit£t D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of FAK (unknown origin)


J Nat Prod 77: 49-56 (2014)


Article DOI: 10.1021/np4005745
BindingDB Entry DOI: 10.7270/Q2X63PDV
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek2


(Homo sapiens (Human))
BDBM50445473
PNG
(CHEMBL3104851)
Show SMILES Cc1c(O)c(O)c2O[C@H]3O[C@H](C(=O)c4c(O)c(O)c(O)c(C)c34)c2c1C=O
Show InChI InChI=1S/C18H14O9/c1-4-6(3-19)8-16-13(23)9-7(5(2)11(21)14(24)12(9)22)18(26-16)27-17(8)15(25)10(4)20/h3,16,18,20-22,24-25H,1-2H3/t16-,18+/m0/s1
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n/an/a 1.83E+3n/an/an/an/an/an/a



Heinrich-Heine-Universit£t D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of NEK2 (unknown origin)


J Nat Prod 77: 49-56 (2014)


Article DOI: 10.1021/np4005745
BindingDB Entry DOI: 10.7270/Q2X63PDV
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase NEK6


(Homo sapiens)
BDBM50445474
PNG
(CHEMBL3104855)
Show SMILES Cc1c(O)c(O)c2oc(cc2c1C=O)-c1c(C)c(O)c(O)c(O)c1C=O
Show InChI InChI=1S/C18H14O8/c1-6-9(4-19)8-3-11(26-18(8)17(25)13(6)21)12-7(2)14(22)16(24)15(23)10(12)5-20/h3-5,21-25H,1-2H3
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n/an/a 1.85E+3n/an/an/an/an/an/a



Heinrich-Heine-Universit£t D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of NEK6 (unknown origin)


J Nat Prod 77: 49-56 (2014)


Article DOI: 10.1021/np4005745
BindingDB Entry DOI: 10.7270/Q2X63PDV
More data for this
Ligand-Target Pair
Insulin-like growth factor I receptor


(Homo sapiens (Human))
BDBM50445472
PNG
(CHEMBL3104852)
Show SMILES COC1OC(=O)c2c1c(C)c(O)c(O)c2O
Show InChI InChI=1S/C10H10O6/c1-3-4-5(7(12)8(13)6(3)11)9(14)16-10(4)15-2/h10-13H,1-2H3
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n/an/a 2.04E+3n/an/an/an/an/an/a



Heinrich-Heine-Universit£t D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of IGF1R (unknown origin)


J Nat Prod 77: 49-56 (2014)


Article DOI: 10.1021/np4005745
BindingDB Entry DOI: 10.7270/Q2X63PDV
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (human))
BDBM50445473
PNG
(CHEMBL3104851)
Show SMILES Cc1c(O)c(O)c2O[C@H]3O[C@H](C(=O)c4c(O)c(O)c(O)c(C)c34)c2c1C=O
Show InChI InChI=1S/C18H14O9/c1-4-6(3-19)8-16-13(23)9-7(5(2)11(21)14(24)12(9)22)18(26-16)27-17(8)15(25)10(4)20/h3,16,18,20-22,24-25H,1-2H3/t16-,18+/m0/s1
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n/an/a 2.15E+3n/an/an/an/an/an/a



Heinrich-Heine-Universit£t D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of AKT1 (unknown origin)


J Nat Prod 77: 49-56 (2014)


Article DOI: 10.1021/np4005745
BindingDB Entry DOI: 10.7270/Q2X63PDV
More data for this
Ligand-Target Pair
AXL receptor tyrosine kinase


(Homo sapiens (Human))
BDBM50445475
PNG
(CHEMBL3104854)
Show SMILES Cc1c2COC(=O)c2c(O)c(O)c1O
Show InChI InChI=1S/C9H8O5/c1-3-4-2-14-9(13)5(4)7(11)8(12)6(3)10/h10-12H,2H2,1H3
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n/an/a 2.46E+3n/an/an/an/an/an/a



Heinrich-Heine-Universit£t D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of AXL (unknown origin)


J Nat Prod 77: 49-56 (2014)


Article DOI: 10.1021/np4005745
BindingDB Entry DOI: 10.7270/Q2X63PDV
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50445473
PNG
(CHEMBL3104851)
Show SMILES Cc1c(O)c(O)c2O[C@H]3O[C@H](C(=O)c4c(O)c(O)c(O)c(C)c34)c2c1C=O
Show InChI InChI=1S/C18H14O9/c1-4-6(3-19)8-16-13(23)9-7(5(2)11(21)14(24)12(9)22)18(26-16)27-17(8)15(25)10(4)20/h3,16,18,20-22,24-25H,1-2H3/t16-,18+/m0/s1
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n/an/a 2.51E+3n/an/an/an/an/an/a



Heinrich-Heine-Universit£t D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of aurora-B (unknown origin)


J Nat Prod 77: 49-56 (2014)


Article DOI: 10.1021/np4005745
BindingDB Entry DOI: 10.7270/Q2X63PDV
More data for this
Ligand-Target Pair
NUAK family SNF1-like kinase 1


(Homo sapiens)
BDBM50445473
PNG
(CHEMBL3104851)
Show SMILES Cc1c(O)c(O)c2O[C@H]3O[C@H](C(=O)c4c(O)c(O)c(O)c(C)c34)c2c1C=O
Show InChI InChI=1S/C18H14O9/c1-4-6(3-19)8-16-13(23)9-7(5(2)11(21)14(24)12(9)22)18(26-16)27-17(8)15(25)10(4)20/h3,16,18,20-22,24-25H,1-2H3/t16-,18+/m0/s1
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n/an/a 2.51E+3n/an/an/an/an/an/a



Heinrich-Heine-Universit£t D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of ARK5 (unknown origin)


J Nat Prod 77: 49-56 (2014)


Article DOI: 10.1021/np4005745
BindingDB Entry DOI: 10.7270/Q2X63PDV
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PIM


(Homo sapiens (Human))
BDBM50445473
PNG
(CHEMBL3104851)
Show SMILES Cc1c(O)c(O)c2O[C@H]3O[C@H](C(=O)c4c(O)c(O)c(O)c(C)c34)c2c1C=O
Show InChI InChI=1S/C18H14O9/c1-4-6(3-19)8-16-13(23)9-7(5(2)11(21)14(24)12(9)22)18(26-16)27-17(8)15(25)10(4)20/h3,16,18,20-22,24-25H,1-2H3/t16-,18+/m0/s1
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n/an/a 3.10E+3n/an/an/an/an/an/a



Heinrich-Heine-Universit£t D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of PIM1 (unknown origin)


J Nat Prod 77: 49-56 (2014)


Article DOI: 10.1021/np4005745
BindingDB Entry DOI: 10.7270/Q2X63PDV
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (human))
BDBM50445473
PNG
(CHEMBL3104851)
Show SMILES Cc1c(O)c(O)c2O[C@H]3O[C@H](C(=O)c4c(O)c(O)c(O)c(C)c34)c2c1C=O
Show InChI InChI=1S/C18H14O9/c1-4-6(3-19)8-16-13(23)9-7(5(2)11(21)14(24)12(9)22)18(26-16)27-17(8)15(25)10(4)20/h3,16,18,20-22,24-25H,1-2H3/t16-,18+/m0/s1
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n/an/a 3.18E+3n/an/an/an/an/an/a



Heinrich-Heine-Universit£t D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of PLK1 (unknown origin)


J Nat Prod 77: 49-56 (2014)


Article DOI: 10.1021/np4005745
BindingDB Entry DOI: 10.7270/Q2X63PDV
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM7460
PNG
(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chrome...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
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n/an/a 3.32E+3n/an/an/an/an/an/a



Heinrich-Heine-Universit£t D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of ALK (unknown origin)


J Nat Prod 77: 49-56 (2014)


Article DOI: 10.1021/np4005745
BindingDB Entry DOI: 10.7270/Q2X63PDV
More data for this
Ligand-Target Pair
Insulin-like growth factor I receptor


(Homo sapiens (Human))
BDBM50445471
PNG
(CHEMBL3104853)
Show SMILES COCc1c(C)c(O)c(O)c(O)c1C=O
Show InChI InChI=1S/C10H12O5/c1-5-7(4-15-2)6(3-11)9(13)10(14)8(5)12/h3,12-14H,4H2,1-2H3
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n/an/a 3.50E+3n/an/an/an/an/an/a



Heinrich-Heine-Universit£t D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of IGF1R (unknown origin)


J Nat Prod 77: 49-56 (2014)


Article DOI: 10.1021/np4005745
BindingDB Entry DOI: 10.7270/Q2X63PDV
More data for this
Ligand-Target Pair
NUAK family SNF1-like kinase 1


(Homo sapiens)
BDBM50445474
PNG
(CHEMBL3104855)
Show SMILES Cc1c(O)c(O)c2oc(cc2c1C=O)-c1c(C)c(O)c(O)c(O)c1C=O
Show InChI InChI=1S/C18H14O8/c1-6-9(4-19)8-3-11(26-18(8)17(25)13(6)21)12-7(2)14(22)16(24)15(23)10(12)5-20/h3-5,21-25H,1-2H3
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n/an/a 3.77E+3n/an/an/an/an/an/a



Heinrich-Heine-Universit£t D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of ARK5 (unknown origin)


J Nat Prod 77: 49-56 (2014)


Article DOI: 10.1021/np4005745
BindingDB Entry DOI: 10.7270/Q2X63PDV
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek2


(Homo sapiens (Human))
BDBM50445474
PNG
(CHEMBL3104855)
Show SMILES Cc1c(O)c(O)c2oc(cc2c1C=O)-c1c(C)c(O)c(O)c(O)c1C=O
Show InChI InChI=1S/C18H14O8/c1-6-9(4-19)8-3-11(26-18(8)17(25)13(6)21)12-7(2)14(22)16(24)15(23)10(12)5-20/h3-5,21-25H,1-2H3
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n/an/a 3.78E+3n/an/an/an/an/an/a



Heinrich-Heine-Universit£t D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of NEK2 (unknown origin)


J Nat Prod 77: 49-56 (2014)


Article DOI: 10.1021/np4005745
BindingDB Entry DOI: 10.7270/Q2X63PDV
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (human))
BDBM50445474
PNG
(CHEMBL3104855)
Show SMILES Cc1c(O)c(O)c2oc(cc2c1C=O)-c1c(C)c(O)c(O)c(O)c1C=O
Show InChI InChI=1S/C18H14O8/c1-6-9(4-19)8-3-11(26-18(8)17(25)13(6)21)12-7(2)14(22)16(24)15(23)10(12)5-20/h3-5,21-25H,1-2H3
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n/an/a 4.07E+3n/an/an/an/an/an/a



Heinrich-Heine-Universit£t D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of AKT1 (unknown origin)


J Nat Prod 77: 49-56 (2014)


Article DOI: 10.1021/np4005745
BindingDB Entry DOI: 10.7270/Q2X63PDV
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase NEK6


(Homo sapiens)
BDBM7460
PNG
(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chrome...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
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n/an/a 4.23E+3n/an/an/an/an/an/a



Heinrich-Heine-Universit£t D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of NEK6 (unknown origin)


J Nat Prod 77: 49-56 (2014)


Article DOI: 10.1021/np4005745
BindingDB Entry DOI: 10.7270/Q2X63PDV
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PIM


(Homo sapiens (Human))
BDBM50445474
PNG
(CHEMBL3104855)
Show SMILES Cc1c(O)c(O)c2oc(cc2c1C=O)-c1c(C)c(O)c(O)c(O)c1C=O
Show InChI InChI=1S/C18H14O8/c1-6-9(4-19)8-3-11(26-18(8)17(25)13(6)21)12-7(2)14(22)16(24)15(23)10(12)5-20/h3-5,21-25H,1-2H3
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n/an/a 4.44E+3n/an/an/an/an/an/a



Heinrich-Heine-Universit£t D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of PIM1 (unknown origin)


J Nat Prod 77: 49-56 (2014)


Article DOI: 10.1021/np4005745
BindingDB Entry DOI: 10.7270/Q2X63PDV
More data for this
Ligand-Target Pair
Protein kinase N1


(Homo sapiens)
BDBM50445473
PNG
(CHEMBL3104851)
Show SMILES Cc1c(O)c(O)c2O[C@H]3O[C@H](C(=O)c4c(O)c(O)c(O)c(C)c34)c2c1C=O
Show InChI InChI=1S/C18H14O9/c1-4-6(3-19)8-16-13(23)9-7(5(2)11(21)14(24)12(9)22)18(26-16)27-17(8)15(25)10(4)20/h3,16,18,20-22,24-25H,1-2H3/t16-,18+/m0/s1
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n/an/a 4.48E+3n/an/an/an/an/an/a



Heinrich-Heine-Universit£t D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of PRK1 (unknown origin)


J Nat Prod 77: 49-56 (2014)


Article DOI: 10.1021/np4005745
BindingDB Entry DOI: 10.7270/Q2X63PDV
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek2


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 4.79E+3n/an/an/an/an/an/a



Heinrich-Heine-Universit£t D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of NEK2 (unknown origin)


J Nat Prod 77: 49-56 (2014)


Article DOI: 10.1021/np4005745
BindingDB Entry DOI: 10.7270/Q2X63PDV
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50445475
PNG
(CHEMBL3104854)
Show SMILES Cc1c2COC(=O)c2c(O)c(O)c1O
Show InChI InChI=1S/C9H8O5/c1-3-4-2-14-9(13)5(4)7(11)8(12)6(3)10/h10-12H,2H2,1H3
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n/an/a 5.02E+3n/an/an/an/an/an/a



Heinrich-Heine-Universit£t D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of ALK (unknown origin)


J Nat Prod 77: 49-56 (2014)


Article DOI: 10.1021/np4005745
BindingDB Entry DOI: 10.7270/Q2X63PDV
More data for this
Ligand-Target Pair
NUAK family SNF1-like kinase 1


(Homo sapiens)
BDBM7460
PNG
(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chrome...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
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n/an/a 5.09E+3n/an/an/an/an/an/a



Heinrich-Heine-Universit£t D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of ARK5 (unknown origin)


J Nat Prod 77: 49-56 (2014)


Article DOI: 10.1021/np4005745
BindingDB Entry DOI: 10.7270/Q2X63PDV
More data for this
Ligand-Target Pair
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