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Compile Data Set for Download or QSAR

Found 122 hits with Last Name = 'qiu' and Initial = 'n'   
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
Fatty acid-binding protein, adipocyte


(Rattus norvegicus)
BDBM50212873
PNG
(((2'-(5-ETHYL-3,4-DIPHENYL-1H-PYRAZOL-1-YL)-3-BIPH...)
Show SMILES CCc1c(c(nn1-c1ccccc1-c1cccc(OCC(O)=O)c1)-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C31H26N2O3/c1-2-27-30(22-12-5-3-6-13-22)31(23-14-7-4-8-15-23)32-33(27)28-19-10-9-18-26(28)24-16-11-17-25(20-24)36-21-29(34)35/h3-20H,2,21H2,1H3,(H,34,35)
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29n/an/an/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of rat ap2 by fluorescent 1,8-anilino-8-naphthalene sulfonate assay


Eur J Med Chem 52: 70-81 (2012)


Article DOI: 10.1016/j.ejmech.2012.03.006
BindingDB Entry DOI: 10.7270/Q26H4JD5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Fatty acid-binding protein, adipocyte


(Rattus norvegicus)
BDBM50381857
PNG
(CHEMBL2023268)
Show SMILES OC(=O)\C=C\c1cn(Cc2ccccc2F)c2ccccc12
Show InChI InChI=1S/C18H14FNO2/c19-16-7-3-1-5-14(16)12-20-11-13(9-10-18(21)22)15-6-2-4-8-17(15)20/h1-11H,12H2,(H,21,22)/b10-9+
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33n/an/an/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of rat ap2 by fluorescent 1,8-anilino-8-naphthalene sulfonate assay


Eur J Med Chem 52: 70-81 (2012)


Article DOI: 10.1016/j.ejmech.2012.03.006
BindingDB Entry DOI: 10.7270/Q26H4JD5
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50040437
PNG
(CHEMBL3360608)
Show SMILES COc1cc2c(Nc3cccc(c3)C#C)ncnc2cc1OCCCCn1ccnc1[N+]([O-])=O
Show InChI InChI=1S/C24H22N6O4/c1-3-17-7-6-8-18(13-17)28-23-19-14-21(33-2)22(15-20(19)26-16-27-23)34-12-5-4-10-29-11-9-25-24(29)30(31)32/h1,6-9,11,13-16H,4-5,10,12H2,2H3,(H,26,27,28)
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n/an/a 0.260n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR (unknown origin) by Z'-Lyte kinase assay


Bioorg Med Chem 22: 6796-805 (2015)


Article DOI: 10.1016/j.bmc.2014.10.038
BindingDB Entry DOI: 10.7270/Q22J6DHQ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50040432
PNG
(CHEMBL3360603)
Show SMILES COc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCCn1ccnc1[N+]([O-])=O
Show InChI InChI=1S/C22H20ClFN6O4/c1-33-19-11-15-18(26-13-27-21(15)28-14-4-5-17(24)16(23)10-14)12-20(19)34-9-3-2-7-29-8-6-25-22(29)30(31)32/h4-6,8,10-13H,2-3,7,9H2,1H3,(H,26,27,28)
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n/an/a 0.310n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR (unknown origin) by Z'-Lyte kinase assay


Bioorg Med Chem 22: 6796-805 (2015)


Article DOI: 10.1016/j.bmc.2014.10.038
BindingDB Entry DOI: 10.7270/Q22J6DHQ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(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 |r|
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 0.310n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin) by mobility shift assay


Eur J Med Chem 117: 47-58 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.074
BindingDB Entry DOI: 10.7270/Q2QJ7K5K
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50040435
PNG
(CHEMBL3360606)
Show SMILES COc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCOCCn1ccnc1[N+]([O-])=O
Show InChI InChI=1S/C22H20ClFN6O5/c1-33-19-11-15-18(26-13-27-21(15)28-14-2-3-17(24)16(23)10-14)12-20(19)35-9-8-34-7-6-29-5-4-25-22(29)30(31)32/h2-5,10-13H,6-9H2,1H3,(H,26,27,28)
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n/an/a 0.320n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR (unknown origin) by Z'-Lyte kinase assay


Bioorg Med Chem 22: 6796-805 (2015)


Article DOI: 10.1016/j.bmc.2014.10.038
BindingDB Entry DOI: 10.7270/Q22J6DHQ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50039330
PNG
(CHEMBL3355877)
Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCCCn1ccnc1[N+]([O-])=O
Show InChI InChI=1S/C24H24ClFN6O4/c1-35-21-14-20-17(23(29-15-28-20)30-16-6-7-19(26)18(25)12-16)13-22(21)36-11-5-3-2-4-9-31-10-8-27-24(31)32(33)34/h6-8,10,12-15H,2-5,9,11H2,1H3,(H,28,29,30)
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n/an/a 0.320n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR (unknown origin) by Z'-Lyte kinase assay


Eur J Med Chem 89: 826-34 (2014)


Article DOI: 10.1016/j.ejmech.2014.11.010
BindingDB Entry DOI: 10.7270/Q24F1SC5
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50040449
PNG
(CHEMBL3360619)
Show SMILES COc1cc2c(Nc3cccc(Br)c3)ncnc2cc1OCCCCCn1ccnc1[N+]([O-])=O
Show InChI InChI=1S/C23H23BrN6O4/c1-33-20-13-18-19(26-15-27-22(18)28-17-7-5-6-16(24)12-17)14-21(20)34-11-4-2-3-9-29-10-8-25-23(29)30(31)32/h5-8,10,12-15H,2-4,9,11H2,1H3,(H,26,27,28)
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n/an/a 0.330n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR (unknown origin) by Z'-Lyte kinase assay


Bioorg Med Chem 22: 6796-805 (2015)


Article DOI: 10.1016/j.bmc.2014.10.038
BindingDB Entry DOI: 10.7270/Q22J6DHQ
More data for this
Ligand-Target Pair
Testis-specific serine/threonine-protein kinase 1


(Mus musculus)
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 |r|
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 0.330n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of mouse TSSK1 by luminescent ADP-Glo assay kit


Eur J Med Chem 117: 47-58 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.074
BindingDB Entry DOI: 10.7270/Q2QJ7K5K
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50040448
PNG
(CHEMBL3360618)
Show SMILES COc1cc2c(Nc3cccc(Br)c3)ncnc2cc1OCCCCn1ccnc1[N+]([O-])=O
Show InChI InChI=1S/C22H21BrN6O4/c1-32-19-12-17-18(25-14-26-21(17)27-16-6-4-5-15(23)11-16)13-20(19)33-10-3-2-8-28-9-7-24-22(28)29(30)31/h4-7,9,11-14H,2-3,8,10H2,1H3,(H,25,26,27)
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n/an/a 0.370n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR (unknown origin) by Z'-Lyte kinase assay


Bioorg Med Chem 22: 6796-805 (2015)


Article DOI: 10.1016/j.bmc.2014.10.038
BindingDB Entry DOI: 10.7270/Q22J6DHQ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM5447
PNG
(CHEMBL939 | GEFITINIB | Iressa | N-(3-Chloro-4-flu...)
Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)
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n/an/a 0.450n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR (unknown origin) by Z'-Lyte kinase assay


Bioorg Med Chem 22: 6796-805 (2015)


Article DOI: 10.1016/j.bmc.2014.10.038
BindingDB Entry DOI: 10.7270/Q22J6DHQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM5447
PNG
(CHEMBL939 | GEFITINIB | Iressa | N-(3-Chloro-4-flu...)
Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)
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n/an/a 0.450n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR (unknown origin) by Z'-Lyte kinase assay


Eur J Med Chem 89: 826-34 (2014)


Article DOI: 10.1016/j.ejmech.2014.11.010
BindingDB Entry DOI: 10.7270/Q24F1SC5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50040438
PNG
(CHEMBL3360609)
Show SMILES COc1cc2c(Nc3cccc(c3)C#C)ncnc2cc1OCCCCCn1ccnc1[N+]([O-])=O
Show InChI InChI=1S/C25H24N6O4/c1-3-18-8-7-9-19(14-18)29-24-20-15-22(34-2)23(16-21(20)27-17-28-24)35-13-6-4-5-11-30-12-10-26-25(30)31(32)33/h1,7-10,12,14-17H,4-6,11,13H2,2H3,(H,27,28,29)
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n/an/a 0.470n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR (unknown origin) by Z'-Lyte kinase assay


Bioorg Med Chem 22: 6796-805 (2015)


Article DOI: 10.1016/j.bmc.2014.10.038
BindingDB Entry DOI: 10.7270/Q22J6DHQ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50039328
PNG
(CHEMBL3355875)
Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCn1ccnc1[N+]([O-])=O
Show InChI InChI=1S/C22H20ClFN6O4/c1-33-19-12-18-15(21(27-13-26-18)28-14-4-5-17(24)16(23)10-14)11-20(19)34-9-3-2-7-29-8-6-25-22(29)30(31)32/h4-6,8,10-13H,2-3,7,9H2,1H3,(H,26,27,28)
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n/an/a 0.470n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR (unknown origin) by Z'-Lyte kinase assay


Eur J Med Chem 89: 826-34 (2014)


Article DOI: 10.1016/j.ejmech.2014.11.010
BindingDB Entry DOI: 10.7270/Q24F1SC5
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50039334
PNG
(CHEMBL3355881)
Show SMILES COc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCCCCn1ccnc1[N+]([O-])=O
Show InChI InChI=1S/C25H24N6O4/c1-3-18-8-7-9-19(14-18)29-24-20-15-23(22(34-2)16-21(20)27-17-28-24)35-13-6-4-5-11-30-12-10-26-25(30)31(32)33/h1,7-10,12,14-17H,4-6,11,13H2,2H3,(H,27,28,29)
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n/an/a 0.490n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR (unknown origin) by Z'-Lyte kinase assay


Eur J Med Chem 89: 826-34 (2014)


Article DOI: 10.1016/j.ejmech.2014.11.010
BindingDB Entry DOI: 10.7270/Q24F1SC5
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50040447
PNG
(CHEMBL3360617)
Show SMILES COc1cc2c(Nc3cccc(Br)c3)ncnc2cc1OCCCn1ccnc1[N+]([O-])=O
Show InChI InChI=1S/C21H19BrN6O4/c1-31-18-11-16-17(24-13-25-20(16)26-15-5-2-4-14(22)10-15)12-19(18)32-9-3-7-27-8-6-23-21(27)28(29)30/h2,4-6,8,10-13H,3,7,9H2,1H3,(H,24,25,26)
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n/an/a 0.490n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR (unknown origin) by Z'-Lyte kinase assay


Bioorg Med Chem 22: 6796-805 (2015)


Article DOI: 10.1016/j.bmc.2014.10.038
BindingDB Entry DOI: 10.7270/Q22J6DHQ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50039335
PNG
(CHEMBL3355882)
Show SMILES COc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCCCCCn1ccnc1[N+]([O-])=O
Show InChI InChI=1S/C26H26N6O4/c1-3-19-9-8-10-20(15-19)30-25-21-16-24(23(35-2)17-22(21)28-18-29-25)36-14-7-5-4-6-12-31-13-11-27-26(31)32(33)34/h1,8-11,13,15-18H,4-7,12,14H2,2H3,(H,28,29,30)
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n/an/a 0.5n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR (unknown origin) by Z'-Lyte kinase assay


Eur J Med Chem 89: 826-34 (2014)


Article DOI: 10.1016/j.ejmech.2014.11.010
BindingDB Entry DOI: 10.7270/Q24F1SC5
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50039329
PNG
(CHEMBL3355876)
Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCCn1ccnc1[N+]([O-])=O
Show InChI InChI=1S/C23H22ClFN6O4/c1-34-20-13-19-16(22(28-14-27-19)29-15-5-6-18(25)17(24)11-15)12-21(20)35-10-4-2-3-8-30-9-7-26-23(30)31(32)33/h5-7,9,11-14H,2-4,8,10H2,1H3,(H,27,28,29)
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n/an/a 0.510n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR (unknown origin) by Z'-Lyte kinase assay


Eur J Med Chem 89: 826-34 (2014)


Article DOI: 10.1016/j.ejmech.2014.11.010
BindingDB Entry DOI: 10.7270/Q24F1SC5
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50040433
PNG
(CHEMBL3360604)
Show SMILES COc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCCCn1ccnc1[N+]([O-])=O
Show InChI InChI=1S/C23H22ClFN6O4/c1-34-20-12-16-19(27-14-28-22(16)29-15-5-6-18(25)17(24)11-15)13-21(20)35-10-4-2-3-8-30-9-7-26-23(30)31(32)33/h5-7,9,11-14H,2-4,8,10H2,1H3,(H,27,28,29)
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n/an/a 0.520n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR (unknown origin) by Z'-Lyte kinase assay


Bioorg Med Chem 22: 6796-805 (2015)


Article DOI: 10.1016/j.bmc.2014.10.038
BindingDB Entry DOI: 10.7270/Q22J6DHQ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50039459
PNG
(CHEMBL3355889)
Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCn1c(C)ncc1[N+]([O-])=O
Show InChI InChI=1S/C23H22ClFN6O4/c1-14-26-12-22(31(32)33)30(14)7-3-4-8-35-21-10-16-19(11-20(21)34-2)27-13-28-23(16)29-15-5-6-18(25)17(24)9-15/h5-6,9-13H,3-4,7-8H2,1-2H3,(H,27,28,29)
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n/an/a 0.530n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR (unknown origin) by Z'-Lyte kinase assay


Eur J Med Chem 89: 826-34 (2014)


Article DOI: 10.1016/j.ejmech.2014.11.010
BindingDB Entry DOI: 10.7270/Q24F1SC5
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50040441
PNG
(CHEMBL3360611)
Show SMILES COc1cc2c(Nc3cccc(c3)C#C)ncnc2cc1OCCOCCn1ccnc1[N+]([O-])=O
Show InChI InChI=1S/C24H22N6O5/c1-3-17-5-4-6-18(13-17)28-23-19-14-21(33-2)22(15-20(19)26-16-27-23)35-12-11-34-10-9-29-8-7-25-24(29)30(31)32/h1,4-8,13-16H,9-12H2,2H3,(H,26,27,28)
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n/an/a 0.540n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR (unknown origin) by Z'-Lyte kinase assay


Bioorg Med Chem 22: 6796-805 (2015)


Article DOI: 10.1016/j.bmc.2014.10.038
BindingDB Entry DOI: 10.7270/Q22J6DHQ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50039333
PNG
(CHEMBL3355880)
Show SMILES COc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCCCn1ccnc1[N+]([O-])=O
Show InChI InChI=1S/C24H22N6O4/c1-3-17-7-6-8-18(13-17)28-23-19-14-22(21(33-2)15-20(19)26-16-27-23)34-12-5-4-10-29-11-9-25-24(29)30(31)32/h1,6-9,11,13-16H,4-5,10,12H2,2H3,(H,26,27,28)
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n/an/a 0.560n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR (unknown origin) by Z'-Lyte kinase assay


Eur J Med Chem 89: 826-34 (2014)


Article DOI: 10.1016/j.ejmech.2014.11.010
BindingDB Entry DOI: 10.7270/Q24F1SC5
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50040440
PNG
(CHEMBL3360610)
Show SMILES COc1cc2c(Nc3cccc(c3)C#C)ncnc2cc1OCCCCCCn1ccnc1[N+]([O-])=O
Show InChI InChI=1S/C26H26N6O4/c1-3-19-9-8-10-20(15-19)30-25-21-16-23(35-2)24(17-22(21)28-18-29-25)36-14-7-5-4-6-12-31-13-11-27-26(31)32(33)34/h1,8-11,13,15-18H,4-7,12,14H2,2H3,(H,28,29,30)
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n/an/a 0.570n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR (unknown origin) by Z'-Lyte kinase assay


Bioorg Med Chem 22: 6796-805 (2015)


Article DOI: 10.1016/j.bmc.2014.10.038
BindingDB Entry DOI: 10.7270/Q22J6DHQ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50040436
PNG
(CHEMBL3360607)
Show SMILES COc1cc2c(Nc3cccc(c3)C#C)ncnc2cc1OCCCn1ccnc1[N+]([O-])=O
Show InChI InChI=1S/C23H20N6O4/c1-3-16-6-4-7-17(12-16)27-22-18-13-20(32-2)21(14-19(18)25-15-26-22)33-11-5-9-28-10-8-24-23(28)29(30)31/h1,4,6-8,10,12-15H,5,9,11H2,2H3,(H,25,26,27)
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n/an/a 0.650n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR (unknown origin) by Z'-Lyte kinase assay


Bioorg Med Chem 22: 6796-805 (2015)


Article DOI: 10.1016/j.bmc.2014.10.038
BindingDB Entry DOI: 10.7270/Q22J6DHQ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50039331
PNG
(CHEMBL3355878)
Show SMILES COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OCCCn1ccnc1[N+]([O-])=O
Show InChI InChI=1S/C21H19BrN6O4/c1-31-18-12-17-16(20(25-13-24-17)26-15-5-2-4-14(22)10-15)11-19(18)32-9-3-7-27-8-6-23-21(27)28(29)30/h2,4-6,8,10-13H,3,7,9H2,1H3,(H,24,25,26)
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n/an/a 0.660n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR (unknown origin) by Z'-Lyte kinase assay


Eur J Med Chem 89: 826-34 (2014)


Article DOI: 10.1016/j.ejmech.2014.11.010
BindingDB Entry DOI: 10.7270/Q24F1SC5
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(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 |r|
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 0.680n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 (unknown origin) by mobility shift assay


Eur J Med Chem 117: 47-58 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.074
BindingDB Entry DOI: 10.7270/Q2QJ7K5K
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50040431
PNG
(CHEMBL3360602)
Show SMILES COc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCn1ccnc1[N+]([O-])=O
Show InChI InChI=1S/C21H18ClFN6O4/c1-32-18-10-14-17(25-12-26-20(14)27-13-3-4-16(23)15(22)9-13)11-19(18)33-8-2-6-28-7-5-24-21(28)29(30)31/h3-5,7,9-12H,2,6,8H2,1H3,(H,25,26,27)
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n/an/a 0.770n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR (unknown origin) by Z'-Lyte kinase assay


Bioorg Med Chem 22: 6796-805 (2015)


Article DOI: 10.1016/j.bmc.2014.10.038
BindingDB Entry DOI: 10.7270/Q22J6DHQ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50040450
PNG
(CHEMBL3352899)
Show SMILES COc1cc2c(Nc3cccc(Br)c3)ncnc2cc1OCCCCCCn1ccnc1[N+]([O-])=O
Show InChI InChI=1S/C24H25BrN6O4/c1-34-21-14-19-20(27-16-28-23(19)29-18-8-6-7-17(25)13-18)15-22(21)35-12-5-3-2-4-10-30-11-9-26-24(30)31(32)33/h6-9,11,13-16H,2-5,10,12H2,1H3,(H,27,28,29)
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n/an/a 0.780n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR (unknown origin) by Z'-Lyte kinase assay


Bioorg Med Chem 22: 6796-805 (2015)


Article DOI: 10.1016/j.bmc.2014.10.038
BindingDB Entry DOI: 10.7270/Q22J6DHQ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50040451
PNG
(CHEMBL3360620)
Show SMILES COc1cc2c(Nc3cccc(Br)c3)ncnc2cc1OCCOCCn1ccnc1[N+]([O-])=O
Show InChI InChI=1S/C22H21BrN6O5/c1-32-19-12-17-18(25-14-26-21(17)27-16-4-2-3-15(23)11-16)13-20(19)34-10-9-33-8-7-28-6-5-24-22(28)29(30)31/h2-6,11-14H,7-10H2,1H3,(H,25,26,27)
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n/an/a 0.820n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR (unknown origin) by Z'-Lyte kinase assay


Bioorg Med Chem 22: 6796-805 (2015)


Article DOI: 10.1016/j.bmc.2014.10.038
BindingDB Entry DOI: 10.7270/Q22J6DHQ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50039327
PNG
(CHEMBL3355874)
Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCn1ccnc1[N+]([O-])=O
Show InChI InChI=1S/C21H18ClFN6O4/c1-32-18-11-17-14(20(26-12-25-17)27-13-3-4-16(23)15(22)9-13)10-19(18)33-8-2-6-28-7-5-24-21(28)29(30)31/h3-5,7,9-12H,2,6,8H2,1H3,(H,25,26,27)
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n/an/a 0.890n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR (unknown origin) by Z'-Lyte kinase assay


Eur J Med Chem 89: 826-34 (2014)


Article DOI: 10.1016/j.ejmech.2014.11.010
BindingDB Entry DOI: 10.7270/Q24F1SC5
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase beta-1


(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 |r|
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



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of P70S6K (unknown origin) by mobility shift assay


Eur J Med Chem 117: 47-58 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.074
BindingDB Entry DOI: 10.7270/Q2QJ7K5K
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50039332
PNG
(CHEMBL3355879)
Show SMILES COc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCCn1ccnc1[N+]([O-])=O
Show InChI InChI=1S/C23H20N6O4/c1-3-16-6-4-7-17(12-16)27-22-18-13-21(20(32-2)14-19(18)25-15-26-22)33-11-5-9-28-10-8-24-23(28)29(30)31/h1,4,6-8,10,12-15H,5,9,11H2,2H3,(H,25,26,27)
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n/an/a 1.10n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR (unknown origin) by Z'-Lyte kinase assay


Eur J Med Chem 89: 826-34 (2014)


Article DOI: 10.1016/j.ejmech.2014.11.010
BindingDB Entry DOI: 10.7270/Q24F1SC5
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(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 |r|
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 1.20n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST tagged recombinant full-length human CHK1 expressed in baculovirus Sf9 insect cells after 10 mins by luminescent ADP-Glo...


Eur J Med Chem 117: 47-58 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.074
BindingDB Entry DOI: 10.7270/Q2QJ7K5K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50039460
PNG
(CHEMBL3355890)
Show SMILES COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OCCCn1c(C)ncc1[N+]([O-])=O
Show InChI InChI=1S/C22H21BrN6O4/c1-14-24-12-21(29(30)31)28(14)7-4-8-33-20-10-17-18(11-19(20)32-2)25-13-26-22(17)27-16-6-3-5-15(23)9-16/h3,5-6,9-13H,4,7-8H2,1-2H3,(H,25,26,27)
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n/an/a 1.20n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR (unknown origin) by Z'-Lyte kinase assay


Eur J Med Chem 89: 826-34 (2014)


Article DOI: 10.1016/j.ejmech.2014.11.010
BindingDB Entry DOI: 10.7270/Q24F1SC5
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-1


(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 |r|
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 1.20n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of RSK1 (unknown origin) by Z-LYTE kinase assay


Eur J Med Chem 117: 47-58 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.074
BindingDB Entry DOI: 10.7270/Q2QJ7K5K
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50040434
PNG
(CHEMBL3360605)
Show SMILES COc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCCCCn1ccnc1[N+]([O-])=O
Show InChI InChI=1S/C24H24ClFN6O4/c1-35-21-13-17-20(28-15-29-23(17)30-16-6-7-19(26)18(25)12-16)14-22(21)36-11-5-3-2-4-9-31-10-8-27-24(31)32(33)34/h6-8,10,12-15H,2-5,9,11H2,1H3,(H,28,29,30)
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n/an/a 1.40n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR (unknown origin) by Z'-Lyte kinase assay


Bioorg Med Chem 22: 6796-805 (2015)


Article DOI: 10.1016/j.bmc.2014.10.038
BindingDB Entry DOI: 10.7270/Q22J6DHQ
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-5


(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 |r|
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 1.40n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of MSK1 (unknown origin) by mobility shift assay


Eur J Med Chem 117: 47-58 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.074
BindingDB Entry DOI: 10.7270/Q2QJ7K5K
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50039326
PNG
(CHEMBL3355873)
Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCn1ccnc1[N+]([O-])=O
Show InChI InChI=1S/C20H16ClFN6O4/c1-31-17-10-16-13(9-18(17)32-7-6-27-5-4-23-20(27)28(29)30)19(25-11-24-16)26-12-2-3-15(22)14(21)8-12/h2-5,8-11H,6-7H2,1H3,(H,24,25,26)
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n/an/a 3.10n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR (unknown origin) by Z'-Lyte kinase assay


Eur J Med Chem 89: 826-34 (2014)


Article DOI: 10.1016/j.ejmech.2014.11.010
BindingDB Entry DOI: 10.7270/Q24F1SC5
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50039458
PNG
(CHEMBL3355888)
Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCn1c(C)ncc1[N+]([O-])=O
Show InChI InChI=1S/C22H20ClFN6O4/c1-13-25-11-21(30(31)32)29(13)6-3-7-34-20-9-15-18(10-19(20)33-2)26-12-27-22(15)28-14-4-5-17(24)16(23)8-14/h4-5,8-12H,3,6-7H2,1-2H3,(H,26,27,28)
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n/an/a 3.40n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR (unknown origin) by Z'-Lyte kinase assay


Eur J Med Chem 89: 826-34 (2014)


Article DOI: 10.1016/j.ejmech.2014.11.010
BindingDB Entry DOI: 10.7270/Q24F1SC5
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50039457
PNG
(CHEMBL3355887)
Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCn1c(C)ncc1[N+]([O-])=O
Show InChI InChI=1S/C21H18ClFN6O4/c1-12-24-10-20(29(30)31)28(12)5-6-33-19-8-14-17(9-18(19)32-2)25-11-26-21(14)27-13-3-4-16(23)15(22)7-13/h3-4,7-11H,5-6H2,1-2H3,(H,25,26,27)
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n/an/a 4.90n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR (unknown origin) by Z'-Lyte kinase assay


Eur J Med Chem 89: 826-34 (2014)


Article DOI: 10.1016/j.ejmech.2014.11.010
BindingDB Entry DOI: 10.7270/Q24F1SC5
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(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 |r|
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 5n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of BRAF (unknown origin) after 1 hr by HTRF assay


Eur J Med Chem 117: 47-58 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.074
BindingDB Entry DOI: 10.7270/Q2QJ7K5K
More data for this
Ligand-Target Pair
cGMP-dependent protein kinase 1


(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 |r|
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 5n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of PRKG1 (unknown origin) by mobility shift assay


Eur J Med Chem 117: 47-58 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.074
BindingDB Entry DOI: 10.7270/Q2QJ7K5K
More data for this
Ligand-Target Pair
3-phosphoinositide-dependent protein kinase 1


(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 |r|
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 5.20n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of PDK1 (unknown origin) by mobility shift assay


Eur J Med Chem 117: 47-58 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.074
BindingDB Entry DOI: 10.7270/Q2QJ7K5K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-A2/Cyclin-dependent kinase 2


(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 |r|
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 5.80n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of CDK2/cyclin A (unknown origin) after 60 mins by Z-LYTE kinase assay


Eur J Med Chem 117: 47-58 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.074
BindingDB Entry DOI: 10.7270/Q2QJ7K5K
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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 |r|
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 7.10n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of ALK (unknown origin) by mobility shift assay


Eur J Med Chem 117: 47-58 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.074
BindingDB Entry DOI: 10.7270/Q2QJ7K5K
More data for this
Ligand-Target Pair
Aurora kinase A


(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 |r|
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 7.60n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of Aurora A (unknown origin) after 1 hr by HTRF assay


Eur J Med Chem 117: 47-58 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.074
BindingDB Entry DOI: 10.7270/Q2QJ7K5K
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM25045
PNG
(3-(4-morpholin-4-ylpyrido[2,3]furo[2,4-b]pyrimidin...)
Show SMILES Oc1cccc(c1)-c1nc(N2CCOCC2)c2oc3ncccc3c2n1
Show InChI InChI=1S/C19H16N4O3/c24-13-4-1-3-12(11-13)17-21-15-14-5-2-6-20-19(14)26-16(15)18(22-17)23-7-9-25-10-8-23/h1-6,11,24H,7-10H2
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n/an/a 8.70n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) after 10 mins by Kinase-Glo Luminescent Assay


Eur J Med Chem 117: 47-58 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.074
BindingDB Entry DOI: 10.7270/Q2QJ7K5K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM25045
PNG
(3-(4-morpholin-4-ylpyrido[2,3]furo[2,4-b]pyrimidin...)
Show SMILES Oc1cccc(c1)-c1nc(N2CCOCC2)c2oc3ncccc3c2n1
Show InChI InChI=1S/C19H16N4O3/c24-13-4-1-3-12(11-13)17-21-15-14-5-2-6-20-19(14)26-16(15)18(22-17)23-7-9-25-10-8-23/h1-6,11,24H,7-10H2
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n/an/a 8.80n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of mTOR (unknown origin) by lance ultra assay


Eur J Med Chem 117: 47-58 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.074
BindingDB Entry DOI: 10.7270/Q2QJ7K5K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
RAC-gamma serine/threonine-protein 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 |r|
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 10n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of Akt3 (unknown origin) by mobility shift assay


Eur J Med Chem 117: 47-58 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.074
BindingDB Entry DOI: 10.7270/Q2QJ7K5K
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM25045
PNG
(3-(4-morpholin-4-ylpyrido[2,3]furo[2,4-b]pyrimidin...)
Show SMILES Oc1cccc(c1)-c1nc(N2CCOCC2)c2oc3ncccc3c2n1
Show InChI InChI=1S/C19H16N4O3/c24-13-4-1-3-12(11-13)17-21-15-14-5-2-6-20-19(14)26-16(15)18(22-17)23-7-9-25-10-8-23/h1-6,11,24H,7-10H2
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n/an/a 10n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin) after 1 hr by ADP-Glo Luminescent assay


Bioorg Med Chem 23: 7585-96 (2015)


Article DOI: 10.1016/j.bmc.2015.11.003
BindingDB Entry DOI: 10.7270/Q2HD7ZPM
More data for this
Ligand-Target Pair
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