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Compile Data Set for Download or QSAR

Found 1149 hits with Last Name = 'nuss' and Initial = 'jm'   
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
Axin-1/Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50243389
PNG
(CHEMBL3185148)
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n/an/a 0.600n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL




J Med Chem 60: 8482-8514 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00922
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM104963
PNG
(CHEMBL507361 | US8575391, Q)
Show SMILES OC[C@@H](O)CONC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F |r|
Show InChI InChI=1S/C16H14F3IN2O4/c17-11-3-2-10(16(25)22-26-7-9(24)6-23)15(14(11)19)21-13-4-1-8(20)5-12(13)18/h1-5,9,21,23-24H,6-7H2,(H,22,25)/t9-/m1/s1
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n/an/a 0.600n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MEK1-mediated ERK2 T202/Y204 phosphorylation using biotinylated MBP as substrate preincubated for 30 mins measured after 100 mins by cR...


ACS Med Chem Lett 3: 416-421 (2012)


Article DOI: 10.1021/ml300049d
BindingDB Entry DOI: 10.7270/Q2GT5P80
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Axin-1/Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50313013
PNG
(CHEMBL1080901 | CT-98024 | N2-(2-(4-(2,4-dichlorop...)
Show SMILES Nc1nc(NCCNc2ncc(-c3ncc[nH]3)c(n2)-c2ccc(Cl)cc2Cl)ccc1[N+]([O-])=O
Show InChI InChI=1S/C20H17Cl2N9O2/c21-11-1-2-12(14(22)9-11)17-13(19-25-6-7-26-19)10-28-20(30-17)27-8-5-24-16-4-3-15(31(32)33)18(23)29-16/h1-4,6-7,9-10H,5,8H2,(H,25,26)(H3,23,24,29)(H,27,28,30)
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n/an/a 0.600n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL




J Med Chem 60: 8482-8514 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00922
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM50420996
PNG
(CHEMBL2086760)
Show SMILES CCN1CCC(CC1)Nc1ccc2NC(=O)C(=C(c3ncc[nH]3)c3ccc(Cl)cc3)c2c1
Show InChI InChI=1S/C25H26ClN5O/c1-2-31-13-9-18(10-14-31)29-19-7-8-21-20(15-19)23(25(32)30-21)22(24-27-11-12-28-24)16-3-5-17(26)6-4-16/h3-8,11-12,15,18,29H,2,9-10,13-14H2,1H3,(H,27,28)(H,30,32)
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n/an/a 0.850n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of Flt3


Bioorg Med Chem Lett 22: 4979-85 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.029
BindingDB Entry DOI: 10.7270/Q2XG9SD4
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM50391802
PNG
((3,4-difluoro-2-(2-fluoro-4-iodophenylamino)phenyl...)
Show SMILES OC1(CN(C1)C(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F)[C@@H]1CCCCN1 |r|
Show InChI InChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2/t17-/m0/s1
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n/an/a 0.900n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MEK1-mediated ERK2 T202/Y204 phosphorylation using biotinylated MBP as substrate preincubated for 30 mins measured after 100 mins by cR...


ACS Med Chem Lett 3: 416-421 (2012)


Article DOI: 10.1021/ml300049d
BindingDB Entry DOI: 10.7270/Q2GT5P80
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50402421
PNG
(CHEMBL2208035)
Show SMILES O=C(Nc1ccc(cc1)-c1ccnc(Nc2ccc(cc2)N2CCOCC2)n1)[C@H]1CCC(=O)N1 |r|
Show InChI InChI=1S/C25H26N6O3/c32-23-10-9-22(29-23)24(33)27-18-3-1-17(2-4-18)21-11-12-26-25(30-21)28-19-5-7-20(8-6-19)31-13-15-34-16-14-31/h1-8,11-12,22H,9-10,13-16H2,(H,27,33)(H,29,32)(H,26,28,30)/t22-/m1/s1
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n/an/a 0.900n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of JAK2


Bioorg Med Chem Lett 22: 7653-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.007
BindingDB Entry DOI: 10.7270/Q2PZ59ZN
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 1


(Homo sapiens (Human))
BDBM4814
PNG
(CHEMBL535 | N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fl...)
Show SMILES CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C
Show InChI InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-
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n/an/a 1n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged Flt1 using poly(Glu,Tyr) as substrate after 60 mins by alphascreen assay


Bioorg Med Chem Lett 22: 4979-85 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.029
BindingDB Entry DOI: 10.7270/Q2XG9SD4
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase (P70S6K)


(Homo sapiens (Human))
BDBM50380935
PNG
(CHEMBL2016887)
Show SMILES Cc1c(NCCN2CCCC2)cc(cc1N1CCN(CC1)c1ncnc2n[nH]c(Br)c12)C(=O)Nc1ccccc1
Show InChI InChI=1S/C29H34BrN9O/c1-20-23(31-9-12-37-10-5-6-11-37)17-21(29(40)34-22-7-3-2-4-8-22)18-24(20)38-13-15-39(16-14-38)28-25-26(30)35-36-27(25)32-19-33-28/h2-4,7-8,17-19,31H,5-6,9-16H2,1H3,(H,34,40)(H,32,33,35,36)
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Exelixis

Curated by ChEMBL


Assay Description
Inhibition of p70S6K after 3 hrs by luciferase based chemiluminescence assay


Bioorg Med Chem Lett 22: 2693-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.011
BindingDB Entry DOI: 10.7270/Q2WD41MT
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM50380939
PNG
(CHEMBL2016893)
Show SMILES Cc1c(NCCN2CCCC2)cc(cc1N1CCN(CC1)c1ncnc2n[nH]c(Br)c12)C(=O)CCC(F)(F)F
Show InChI InChI=1S/C26H32BrF3N8O/c1-17-19(31-6-9-36-7-2-3-8-36)14-18(21(39)4-5-26(28,29)30)15-20(17)37-10-12-38(13-11-37)25-22-23(27)34-35-24(22)32-16-33-25/h14-16,31H,2-13H2,1H3,(H,32,33,34,35)
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Exelixis

Curated by ChEMBL


Assay Description
Inhibition of AKT1 after 3 hrs by luciferase based chemiluminescence assay


Bioorg Med Chem Lett 22: 2693-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.011
BindingDB Entry DOI: 10.7270/Q2WD41MT
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase (P70S6K)


(Homo sapiens (Human))
BDBM50380929
PNG
(CHEMBL2016892)
Show SMILES CCC(=O)c1cc(NCCN2CCCC2)c(C)c(c1)N1CCN(CC1)c1ncnc2n[nH]c(Br)c12
Show InChI InChI=1S/C25H33BrN8O/c1-3-21(35)18-14-19(27-6-9-32-7-4-5-8-32)17(2)20(15-18)33-10-12-34(13-11-33)25-22-23(26)30-31-24(22)28-16-29-25/h14-16,27H,3-13H2,1-2H3,(H,28,29,30,31)
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Exelixis

Curated by ChEMBL


Assay Description
Inhibition of p70S6K after 3 hrs by luciferase based chemiluminescence assay


Bioorg Med Chem Lett 22: 2693-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.011
BindingDB Entry DOI: 10.7270/Q2WD41MT
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase (P70S6K)


(Homo sapiens (Human))
BDBM50380930
PNG
(CHEMBL2016890)
Show SMILES Cc1noc(n1)-c1cc(NCCN2CCCC2)c(C)c(c1)N1CCN(CC1)c1ncnc2n[nH]c(Br)c12
Show InChI InChI=1S/C25H31BrN10O/c1-16-19(27-5-8-34-6-3-4-7-34)13-18(25-30-17(2)33-37-25)14-20(16)35-9-11-36(12-10-35)24-21-22(26)31-32-23(21)28-15-29-24/h13-15,27H,3-12H2,1-2H3,(H,28,29,31,32)
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n/an/a 1n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of p70S6K after 3 hrs by luciferase based chemiluminescence assay


Bioorg Med Chem Lett 22: 2693-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.011
BindingDB Entry DOI: 10.7270/Q2WD41MT
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase (P70S6K)


(Homo sapiens (Human))
BDBM50380931
PNG
(CHEMBL2016886)
Show SMILES CC(C)COc1cc(NCCN2CCCC2)c(C)c(c1)N1CCN(CC1)c1ncnc2n[nH]c(Br)c12
Show InChI InChI=1S/C26H37BrN8O/c1-18(2)16-36-20-14-21(28-6-9-33-7-4-5-8-33)19(3)22(15-20)34-10-12-35(13-11-34)26-23-24(27)31-32-25(23)29-17-30-26/h14-15,17-18,28H,4-13,16H2,1-3H3,(H,29,30,31,32)
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n/an/a 1n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of p70S6K after 3 hrs by luciferase based chemiluminescence assay


Bioorg Med Chem Lett 22: 2693-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.011
BindingDB Entry DOI: 10.7270/Q2WD41MT
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50420996
PNG
(CHEMBL2086760)
Show SMILES CCN1CCC(CC1)Nc1ccc2NC(=O)C(=C(c3ncc[nH]3)c3ccc(Cl)cc3)c2c1
Show InChI InChI=1S/C25H26ClN5O/c1-2-31-13-9-18(10-14-31)29-19-7-8-21-20(15-19)23(25(32)30-21)22(24-27-11-12-28-24)16-3-5-17(26)6-4-16/h3-8,11-12,15,18,29H,2,9-10,13-14H2,1H3,(H,27,28)(H,30,32)
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n/an/a 1.30n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta


Bioorg Med Chem Lett 22: 4979-85 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.029
BindingDB Entry DOI: 10.7270/Q2XG9SD4
More data for this
Ligand-Target Pair
CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase)


(Homo sapiens (Human))
BDBM50272192
PNG
(4-(4-hydroxy-3-methylphenyl)-6-phenylpyrimidin-2(1...)
Show SMILES Cc1cc(ccc1O)-c1cc(nc(=O)[nH]1)-c1ccccc1
Show InChI InChI=1S/C17H14N2O2/c1-11-9-13(7-8-16(11)20)15-10-14(18-17(21)19-15)12-5-3-2-4-6-12/h2-10,20H,1H3,(H,18,19,21)
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n/an/a 1.40n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of N-terminus Myc-tagged human CDC7 expressed in Escherichia coli by chemiluminescence assay in presence of ATP


Bioorg Med Chem Lett 22: 3727-31 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.024
BindingDB Entry DOI: 10.7270/Q20C4WS0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50402413
PNG
(CHEMBL2208032)
Show SMILES C[C@@H](N)C(=O)Nc1ccc(cc1)-c1ccnc(Nc2ccc(cc2)N2CCOCC2)n1 |r|
Show InChI InChI=1S/C23H26N6O2/c1-16(24)22(30)26-18-4-2-17(3-5-18)21-10-11-25-23(28-21)27-19-6-8-20(9-7-19)29-12-14-31-15-13-29/h2-11,16H,12-15,24H2,1H3,(H,26,30)(H,25,27,28)/t16-/m1/s1
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n/an/a 1.70n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of JAK2


Bioorg Med Chem Lett 22: 7653-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.007
BindingDB Entry DOI: 10.7270/Q2PZ59ZN
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM50391804
PNG
(CHEMBL2146893)
Show SMILES CC(C)NCC1(O)CN(C1)C(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
Show InChI InChI=1S/C20H21F3IN3O2/c1-11(2)25-8-20(29)9-27(10-20)19(28)13-4-5-14(21)17(23)18(13)26-16-6-3-12(24)7-15(16)22/h3-7,11,25-26,29H,8-10H2,1-2H3
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n/an/a 1.80n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MEK1-mediated ERK2 T202/Y204 phosphorylation using biotinylated MBP as substrate preincubated for 30 mins measured after 100 mins by cR...


ACS Med Chem Lett 3: 416-421 (2012)


Article DOI: 10.1021/ml300049d
BindingDB Entry DOI: 10.7270/Q2GT5P80
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor


(Homo sapiens (Human))
BDBM50421033
PNG
(CHEMBL2087167)
Show SMILES CCN1CCC(CC1)Nc1ccc2NC(=O)C(=C(c3ncc(C)[nH]3)c3cccc(F)c3)c2c1 |w:17.25|
Show InChI InChI=1S/C26H28FN5O/c1-3-32-11-9-19(10-12-32)30-20-7-8-22-21(14-20)24(26(33)31-22)23(25-28-15-16(2)29-25)17-5-4-6-18(27)13-17/h4-8,13-15,19,30H,3,9-12H2,1-2H3,(H,28,29)(H,31,33)
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n/an/a 2n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged PDGFRalpha after 2 hrs by luciferase-luciferin coupled chemiluminescence assay


Bioorg Med Chem Lett 22: 4979-85 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.029
BindingDB Entry DOI: 10.7270/Q2XG9SD4
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase (P70S6K)


(Homo sapiens (Human))
BDBM50380937
PNG
(CHEMBL2016889)
Show SMILES Cc1c(NCCN2CCCC2)cc(CCC(C)(C)C)cc1N1CCN(CC1)c1ncnc2n[nH]c(Br)c12
Show InChI InChI=1S/C28H41BrN8/c1-20-22(30-9-12-35-10-5-6-11-35)17-21(7-8-28(2,3)4)18-23(20)36-13-15-37(16-14-36)27-24-25(29)33-34-26(24)31-19-32-27/h17-19,30H,5-16H2,1-4H3,(H,31,32,33,34)
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Exelixis

Curated by ChEMBL


Assay Description
Inhibition of p70S6K after 3 hrs by luciferase based chemiluminescence assay


Bioorg Med Chem Lett 22: 2693-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.011
BindingDB Entry DOI: 10.7270/Q2WD41MT
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase (P70S6K)


(Homo sapiens (Human))
BDBM50379531
PNG
(CHEMBL2012702)
Show SMILES CN(C)CCNc1cc(Cl)cc(N2CCN(CC2)c2ncnc3n[nH]c(Br)c23)c1C
Show InChI InChI=1S/C20H26BrClN8/c1-13-15(23-4-5-28(2)3)10-14(22)11-16(13)29-6-8-30(9-7-29)20-17-18(21)26-27-19(17)24-12-25-20/h10-12,23H,4-9H2,1-3H3,(H,24,25,26,27)
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Exelixis

Curated by ChEMBL


Assay Description
Inhibition of p70S6K after 3 hrs by luciferase based chemiluminescence assay


Bioorg Med Chem Lett 22: 2693-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.011
BindingDB Entry DOI: 10.7270/Q2WD41MT
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase (P70S6K)


(Homo sapiens (Human))
BDBM50380934
PNG
(CHEMBL2016885)
Show SMILES CCOc1cc(NCCN2CCCC2)c(C)c(c1)N1CCN(CC1)c1ncnc2n[nH]c(Br)c12
Show InChI InChI=1S/C24H33BrN8O/c1-3-34-18-14-19(26-6-9-31-7-4-5-8-31)17(2)20(15-18)32-10-12-33(13-11-32)24-21-22(25)29-30-23(21)27-16-28-24/h14-16,26H,3-13H2,1-2H3,(H,27,28,29,30)
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Exelixis

Curated by ChEMBL


Assay Description
Inhibition of p70S6K after 3 hrs by luciferase based chemiluminescence assay


Bioorg Med Chem Lett 22: 2693-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.011
BindingDB Entry DOI: 10.7270/Q2WD41MT
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase (P70S6K)


(Homo sapiens (Human))
BDBM50380936
PNG
(CHEMBL2016888)
Show SMILES Cc1c(NCCN2CCCC2)cc(COCC(F)(F)F)cc1N1CCN(CC1)c1ncnc2n[nH]c(Br)c12
Show InChI InChI=1S/C25H32BrF3N8O/c1-17-19(30-4-7-35-5-2-3-6-35)12-18(14-38-15-25(27,28)29)13-20(17)36-8-10-37(11-9-36)24-21-22(26)33-34-23(21)31-16-32-24/h12-13,16,30H,2-11,14-15H2,1H3,(H,31,32,33,34)
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Exelixis

Curated by ChEMBL


Assay Description
Inhibition of p70S6K after 3 hrs by luciferase based chemiluminescence assay


Bioorg Med Chem Lett 22: 2693-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.011
BindingDB Entry DOI: 10.7270/Q2WD41MT
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase (P70S6K)


(Homo sapiens (Human))
BDBM50380932
PNG
(CHEMBL2016771)
Show SMILES Cc1c(NCCN2CCCC2)cc(Cl)cc1N1CCN(CC1)c1ncnc2n[nH]c(Br)c12
Show InChI InChI=1S/C22H28BrClN8/c1-15-17(25-4-7-30-5-2-3-6-30)12-16(24)13-18(15)31-8-10-32(11-9-31)22-19-20(23)28-29-21(19)26-14-27-22/h12-14,25H,2-11H2,1H3,(H,26,27,28,29)
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Exelixis

Curated by ChEMBL


Assay Description
Inhibition of p70S6K after 3 hrs by luciferase based chemiluminescence assay


Bioorg Med Chem Lett 22: 2693-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.011
BindingDB Entry DOI: 10.7270/Q2WD41MT
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase (P70S6K)


(Homo sapiens (Human))
BDBM50380938
PNG
(CHEMBL2016891)
Show SMILES COC(=O)c1cc(NCCN2CCCC2)c(C)c(c1)N1CCN(CC1)c1ncnc2n[nH]c(Br)c12
Show InChI InChI=1S/C24H31BrN8O2/c1-16-18(26-5-8-31-6-3-4-7-31)13-17(24(34)35-2)14-19(16)32-9-11-33(12-10-32)23-20-21(25)29-30-22(20)27-15-28-23/h13-15,26H,3-12H2,1-2H3,(H,27,28,29,30)
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Exelixis

Curated by ChEMBL


Assay Description
Inhibition of p70S6K after 3 hrs by luciferase based chemiluminescence assay


Bioorg Med Chem Lett 22: 2693-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.011
BindingDB Entry DOI: 10.7270/Q2WD41MT
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase (P70S6K)


(Homo sapiens (Human))
BDBM50380939
PNG
(CHEMBL2016893)
Show SMILES Cc1c(NCCN2CCCC2)cc(cc1N1CCN(CC1)c1ncnc2n[nH]c(Br)c12)C(=O)CCC(F)(F)F
Show InChI InChI=1S/C26H32BrF3N8O/c1-17-19(31-6-9-36-7-2-3-8-36)14-18(21(39)4-5-26(28,29)30)15-20(17)37-10-12-38(13-11-37)25-22-23(27)34-35-24(22)32-16-33-25/h14-16,31H,2-13H2,1H3,(H,32,33,34,35)
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Exelixis

Curated by ChEMBL


Assay Description
Inhibition of p70S6K after 3 hrs by luciferase based chemiluminescence assay


Bioorg Med Chem Lett 22: 2693-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.011
BindingDB Entry DOI: 10.7270/Q2WD41MT
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase (P70S6K)


(Homo sapiens (Human))
BDBM50379530
PNG
(CHEMBL2012701)
Show SMILES CCc1[nH]nc2ncnc(N3CCN(CC3)c3cc(Cl)cc(NCCN(C)C)c3C)c12
Show InChI InChI=1S/C22H31ClN8/c1-5-17-20-21(28-27-17)25-14-26-22(20)31-10-8-30(9-11-31)19-13-16(23)12-18(15(19)2)24-6-7-29(3)4/h12-14,24H,5-11H2,1-4H3,(H,25,26,27,28)
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Exelixis

Curated by ChEMBL


Assay Description
Inhibition of p70S6K after 3 hrs by luciferase based chemiluminescence assay


Bioorg Med Chem Lett 22: 2693-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.011
BindingDB Entry DOI: 10.7270/Q2WD41MT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50402409
PNG
(CHEMBL2208034)
Show SMILES O=C(Nc1ccc(cc1)-c1ccnc(Nc2ccc(cc2)N2CCOCC2)n1)[C@H]1CCCN1 |r|
Show InChI InChI=1S/C25H28N6O2/c32-24(23-2-1-12-26-23)28-19-5-3-18(4-6-19)22-11-13-27-25(30-22)29-20-7-9-21(10-8-20)31-14-16-33-17-15-31/h3-11,13,23,26H,1-2,12,14-17H2,(H,28,32)(H,27,29,30)/t23-/m1/s1
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n/an/a 2.20n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of JAK2


Bioorg Med Chem Lett 22: 7653-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.007
BindingDB Entry DOI: 10.7270/Q2PZ59ZN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50402412
PNG
(CHEMBL2208033)
Show SMILES N[C@H](CO)C(=O)Nc1ccc(cc1)-c1ccnc(Nc2ccc(cc2)N2CCOCC2)n1 |r|
Show InChI InChI=1S/C23H26N6O3/c24-20(15-30)22(31)26-17-3-1-16(2-4-17)21-9-10-25-23(28-21)27-18-5-7-19(8-6-18)29-11-13-32-14-12-29/h1-10,20,30H,11-15,24H2,(H,26,31)(H,25,27,28)/t20-/m1/s1
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n/an/a 2.70n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of JAK2


Bioorg Med Chem Lett 22: 7653-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.007
BindingDB Entry DOI: 10.7270/Q2PZ59ZN
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor


(Homo sapiens (Human))
BDBM50420996
PNG
(CHEMBL2086760)
Show SMILES CCN1CCC(CC1)Nc1ccc2NC(=O)C(=C(c3ncc[nH]3)c3ccc(Cl)cc3)c2c1
Show InChI InChI=1S/C25H26ClN5O/c1-2-31-13-9-18(10-14-31)29-19-7-8-21-20(15-19)23(25(32)30-21)22(24-27-11-12-28-24)16-3-5-17(26)6-4-16/h3-8,11-12,15,18,29H,2,9-10,13-14H2,1H3,(H,27,28)(H,30,32)
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Exelixis

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged PDGFRalpha after 2 hrs by luciferase-luciferin coupled chemiluminescence assay


Bioorg Med Chem Lett 22: 4979-85 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.029
BindingDB Entry DOI: 10.7270/Q2XG9SD4
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor


(Homo sapiens (Human))
BDBM50421034
PNG
(CHEMBL2087168)
Show SMILES CCN1CCC(CC1)Nc1ccc2NC(=O)C(=C(c3ncc(C)[nH]3)c3cc(F)cc(F)c3)c2c1 |w:17.25|
Show InChI InChI=1S/C26H27F2N5O/c1-3-33-8-6-19(7-9-33)31-20-4-5-22-21(13-20)24(26(34)32-22)23(25-29-14-15(2)30-25)16-10-17(27)12-18(28)11-16/h4-5,10-14,19,31H,3,6-9H2,1-2H3,(H,29,30)(H,32,34)
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Exelixis

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged PDGFRalpha after 2 hrs by luciferase-luciferin coupled chemiluminescence assay


Bioorg Med Chem Lett 22: 4979-85 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.029
BindingDB Entry DOI: 10.7270/Q2XG9SD4
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PIM


(Homo sapiens (Human))
BDBM50385078
PNG
(CHEMBL2035629)
Show SMILES Clc1cc(NC(=O)CCN2CCCCC2)ccc1-c1nc2c3cc(Br)ccc3oc2c(=O)[nH]1
Show InChI InChI=1S/C24H22BrClN4O3/c25-14-4-7-19-17(12-14)21-22(33-19)24(32)29-23(28-21)16-6-5-15(13-18(16)26)27-20(31)8-11-30-9-2-1-3-10-30/h4-7,12-13H,1-3,8-11H2,(H,27,31)(H,28,29,32)
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Exelixis

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged human PIM1 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-co...


Bioorg Med Chem Lett 22: 3732-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.025
BindingDB Entry DOI: 10.7270/Q2X34ZHV
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PIM


(Homo sapiens (Human))
BDBM50385075
PNG
(CHEMBL2035626)
Show SMILES NCc1ccc(c(Cl)c1)-c1nc2c3cc(Br)ccc3oc2c(=O)[nH]1
Show InChI InChI=1S/C17H11BrClN3O2/c18-9-2-4-13-11(6-9)14-15(24-13)17(23)22-16(21-14)10-3-1-8(7-20)5-12(10)19/h1-6H,7,20H2,(H,21,22,23)
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Exelixis

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged human PIM1 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-co...


Bioorg Med Chem Lett 22: 3732-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.025
BindingDB Entry DOI: 10.7270/Q2X34ZHV
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase (P70S6K)


(Homo sapiens (Human))
BDBM50380933
PNG
(CHEMBL2012699)
Show SMILES CCc1[nH]nc2ncnc(N3CCN(CC3)c3cc(Cl)cc(NCCN4CCCC4)c3C)c12
Show InChI InChI=1S/C24H33ClN8/c1-3-19-22-23(30-29-19)27-16-28-24(22)33-12-10-32(11-13-33)21-15-18(25)14-20(17(21)2)26-6-9-31-7-4-5-8-31/h14-16,26H,3-13H2,1-2H3,(H,27,28,29,30)
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Exelixis

Curated by ChEMBL


Assay Description
Inhibition of p70S6K after 3 hrs by luciferase based chemiluminescence assay


Bioorg Med Chem Lett 22: 2693-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.011
BindingDB Entry DOI: 10.7270/Q2WD41MT
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PIM


(Homo sapiens (Human))
BDBM50385084
PNG
(CHEMBL2035636)
Show SMILES CN1C[C@@H]2CC[C@H]1CN2Cc1nc2c3cc(Br)ccc3oc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C18H19BrN4O2/c1-22-7-12-4-3-11(22)8-23(12)9-15-20-16-13-6-10(19)2-5-14(13)25-17(16)18(24)21-15/h2,5-6,11-12H,3-4,7-9H2,1H3,(H,20,21,24)/t11-,12-/m0/s1
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Exelixis

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged human PIM1 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-co...


Bioorg Med Chem Lett 22: 3732-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.025
BindingDB Entry DOI: 10.7270/Q2X34ZHV
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50421028
PNG
(CHEMBL2086756)
Show SMILES CCN1CCC(CC1)Nc1ccc2NC(=O)C(=C(c3nc4ccccc4[nH]3)c3cccc(F)c3)c2c1
Show InChI InChI=1S/C29H28FN5O/c1-2-35-14-12-20(13-15-35)31-21-10-11-23-22(17-21)27(29(36)34-23)26(18-6-5-7-19(30)16-18)28-32-24-8-3-4-9-25(24)33-28/h3-11,16-17,20,31H,2,12-15H2,1H3,(H,32,33)(H,34,36)
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Exelixis

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged KDR after 4 hrs by luciferase-luciferin coupled chemiluminescence assay


Bioorg Med Chem Lett 22: 4979-85 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.029
BindingDB Entry DOI: 10.7270/Q2XG9SD4
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50421016
PNG
(CHEMBL2086742)
Show SMILES COc1ccc2nc([nH]c2c1)C(=C1C(=O)Nc2ccc(cc12)C(O)=O)c1ccccc1 |w:11.12|
Show InChI InChI=1S/C24H17N3O4/c1-31-15-8-10-18-19(12-15)26-22(25-18)20(13-5-3-2-4-6-13)21-16-11-14(24(29)30)7-9-17(16)27-23(21)28/h2-12H,1H3,(H,25,26)(H,27,28)(H,29,30)
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Exelixis

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged KDR after 4 hrs by luciferase-luciferin coupled chemiluminescence assay


Bioorg Med Chem Lett 22: 4979-85 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.029
BindingDB Entry DOI: 10.7270/Q2XG9SD4
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50421034
PNG
(CHEMBL2087168)
Show SMILES CCN1CCC(CC1)Nc1ccc2NC(=O)C(=C(c3ncc(C)[nH]3)c3cc(F)cc(F)c3)c2c1 |w:17.25|
Show InChI InChI=1S/C26H27F2N5O/c1-3-33-8-6-19(7-9-33)31-20-4-5-22-21(13-20)24(26(34)32-22)23(25-29-14-15(2)30-25)16-10-17(27)12-18(28)11-16/h4-5,10-14,19,31H,3,6-9H2,1-2H3,(H,29,30)(H,32,34)
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Exelixis

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged KDR after 4 hrs by luciferase-luciferin coupled chemiluminescence assay


Bioorg Med Chem Lett 22: 4979-85 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.029
BindingDB Entry DOI: 10.7270/Q2XG9SD4
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50421035
PNG
(CHEMBL2087169)
Show SMILES CCN1CCC(CC1)Nc1ccc2NC(=O)C(=C(c3ncc(C)[nH]3)c3ccccc3F)c2c1 |w:17.25|
Show InChI InChI=1S/C26H28FN5O/c1-3-32-12-10-17(11-13-32)30-18-8-9-22-20(14-18)24(26(33)31-22)23(25-28-15-16(2)29-25)19-6-4-5-7-21(19)27/h4-9,14-15,17,30H,3,10-13H2,1-2H3,(H,28,29)(H,31,33)
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n/an/a 3n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged KDR after 4 hrs by luciferase-luciferin coupled chemiluminescence assay


Bioorg Med Chem Lett 22: 4979-85 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.029
BindingDB Entry DOI: 10.7270/Q2XG9SD4
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor


(Homo sapiens (Human))
BDBM50421026
PNG
(CHEMBL2086753)
Show SMILES CCN1CCC(CC1)Nc1ccc2NC(=O)C(=C(c3nc4ccccc4[nH]3)c3ccccc3)c2c1
Show InChI InChI=1S/C29H29N5O/c1-2-34-16-14-20(15-17-34)30-21-12-13-23-22(18-21)27(29(35)33-23)26(19-8-4-3-5-9-19)28-31-24-10-6-7-11-25(24)32-28/h3-13,18,20,30H,2,14-17H2,1H3,(H,31,32)(H,33,35)
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n/an/a 3n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged PDGFRalpha after 2 hrs by luciferase-luciferin coupled chemiluminescence assay


Bioorg Med Chem Lett 22: 4979-85 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.029
BindingDB Entry DOI: 10.7270/Q2XG9SD4
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-3


(Homo sapiens (Human))
BDBM50420996
PNG
(CHEMBL2086760)
Show SMILES CCN1CCC(CC1)Nc1ccc2NC(=O)C(=C(c3ncc[nH]3)c3ccc(Cl)cc3)c2c1
Show InChI InChI=1S/C25H26ClN5O/c1-2-31-13-9-18(10-14-31)29-19-7-8-21-20(15-19)23(25(32)30-21)22(24-27-11-12-28-24)16-3-5-17(26)6-4-16/h3-8,11-12,15,18,29H,2,9-10,13-14H2,1H3,(H,27,28)(H,30,32)
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n/an/a 3n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of RSK2


Bioorg Med Chem Lett 22: 4979-85 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.029
BindingDB Entry DOI: 10.7270/Q2XG9SD4
More data for this
Ligand-Target Pair
Focal adhesion kinase 1/vascular endothelial growth factor receptor 3


(Homo sapiens (Human))
BDBM50420996
PNG
(CHEMBL2086760)
Show SMILES CCN1CCC(CC1)Nc1ccc2NC(=O)C(=C(c3ncc[nH]3)c3ccc(Cl)cc3)c2c1
Show InChI InChI=1S/C25H26ClN5O/c1-2-31-13-9-18(10-14-31)29-19-7-8-21-20(15-19)23(25(32)30-21)22(24-27-11-12-28-24)16-3-5-17(26)6-4-16/h3-8,11-12,15,18,29H,2,9-10,13-14H2,1H3,(H,27,28)(H,30,32)
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n/an/a 3.20n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of Flt4


Bioorg Med Chem Lett 22: 4979-85 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.029
BindingDB Entry DOI: 10.7270/Q2XG9SD4
More data for this
Ligand-Target Pair
CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase)


(Homo sapiens (Human))
BDBM50383714
PNG
(CHEMBL2030402)
Show SMILES Clc1ccc2oc3c(nc([nH]c3=O)[C@@H]3CCCN3)c2c1 |r|
Show InChI InChI=1S/C14H12ClN3O2/c15-7-3-4-10-8(6-7)11-12(20-10)14(19)18-13(17-11)9-2-1-5-16-9/h3-4,6,9,16H,1-2,5H2,(H,17,18,19)/t9-/m0/s1
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n/an/a 3.40n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of N-terminus Myc-tagged human CDC7 expressed in Escherichia coli by chemiluminescence assay in presence of ATP


Bioorg Med Chem Lett 22: 3727-31 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.024
BindingDB Entry DOI: 10.7270/Q20C4WS0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50310998
PNG
(CHEMBL1077458 | N-(4-(2-(4-morpholinophenylamino)p...)
Show SMILES CC(=O)Nc1ccc(cc1)-c1ccnc(Nc2ccc(cc2)N2CCOCC2)n1
Show InChI InChI=1S/C22H23N5O2/c1-16(28)24-18-4-2-17(3-5-18)21-10-11-23-22(26-21)25-19-6-8-20(9-7-19)27-12-14-29-15-13-27/h2-11H,12-15H2,1H3,(H,24,28)(H,23,25,26)
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n/an/a 3.60n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of JAK2


Bioorg Med Chem Lett 22: 7653-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.007
BindingDB Entry DOI: 10.7270/Q2PZ59ZN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase)


(Homo sapiens (Human))
BDBM50383727
PNG
(CHEMBL2030389)
Show SMILES Brc1ccc2oc3c(nc(CN4CCCC4)[nH]c3=O)c2c1
Show InChI InChI=1S/C15H14BrN3O2/c16-9-3-4-11-10(7-9)13-14(21-11)15(20)18-12(17-13)8-19-5-1-2-6-19/h3-4,7H,1-2,5-6,8H2,(H,17,18,20)
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n/an/a 3.70n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of N-terminus Myc-tagged human CDC7 expressed in Escherichia coli by chemiluminescence assay in presence of ATP


Bioorg Med Chem Lett 22: 3727-31 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.024
BindingDB Entry DOI: 10.7270/Q20C4WS0
More data for this
Ligand-Target Pair
CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase)


(Homo sapiens (Human))
BDBM50383736
PNG
(CHEMBL2030400)
Show SMILES F[C@H]1CN[C@@H](C1)c1nc2c3cc(Br)ccc3oc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C14H11BrFN3O2/c15-6-1-2-10-8(3-6)11-12(21-10)14(20)19-13(18-11)9-4-7(16)5-17-9/h1-3,7,9,17H,4-5H2,(H,18,19,20)/t7-,9+/m1/s1
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n/an/a 3.70n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of N-terminus Myc-tagged human CDC7 expressed in Escherichia coli by chemiluminescence assay in presence of ATP


Bioorg Med Chem Lett 22: 3727-31 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.024
BindingDB Entry DOI: 10.7270/Q20C4WS0
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PIM


(Homo sapiens (Human))
BDBM50383711
PNG
(CHEMBL2030387)
Show SMILES N[C@H]1CCN(Cc2nc3c4cc(Br)ccc4oc3c(=O)[nH]2)C1 |r|
Show InChI InChI=1S/C15H15BrN4O2/c16-8-1-2-11-10(5-8)13-14(22-11)15(21)19-12(18-13)7-20-4-3-9(17)6-20/h1-2,5,9H,3-4,6-7,17H2,(H,18,19,21)/t9-/m0/s1
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n/an/a 3.80n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of N-terminus His-tagged human PIM1 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by chemiluminescence assay


Bioorg Med Chem Lett 22: 3727-31 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.024
BindingDB Entry DOI: 10.7270/Q20C4WS0
More data for this
Ligand-Target Pair
CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase)


(Homo sapiens (Human))
BDBM50383740
PNG
(CHEMBL2030405)
Show SMILES COc1ccc2oc3c(nc([nH]c3=O)[C@@H]3C[C@@H](F)CN3)c2c1 |r|
Show InChI InChI=1S/C15H14FN3O3/c1-21-8-2-3-11-9(5-8)12-13(22-11)15(20)19-14(18-12)10-4-7(16)6-17-10/h2-3,5,7,10,17H,4,6H2,1H3,(H,18,19,20)/t7-,10+/m1/s1
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n/an/a 3.90n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of N-terminus Myc-tagged human CDC7 expressed in Escherichia coli by chemiluminescence assay in presence of ATP


Bioorg Med Chem Lett 22: 3727-31 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.024
BindingDB Entry DOI: 10.7270/Q20C4WS0
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50421036
PNG
(CHEMBL2086736)
Show SMILES OC(=O)c1ccc2NC(=O)C(=C(c3nc4ccccc4[nH]3)c3ccccc3)c2c1
Show InChI InChI=1S/C23H15N3O3/c27-22-20(15-12-14(23(28)29)10-11-16(15)26-22)19(13-6-2-1-3-7-13)21-24-17-8-4-5-9-18(17)25-21/h1-12H,(H,24,25)(H,26,27)(H,28,29)
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n/an/a 4n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged KDR after 4 hrs by luciferase-luciferin coupled chemiluminescence assay


Bioorg Med Chem Lett 22: 4979-85 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.029
BindingDB Entry DOI: 10.7270/Q2XG9SD4
More data for this
Ligand-Target Pair
CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase)


(Homo sapiens (Human))
BDBM50383739
PNG
(CHEMBL2030404)
Show SMILES F[C@H]1CN[C@@H](C1)c1nc2c3cc(Cl)ccc3oc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C14H11ClFN3O2/c15-6-1-2-10-8(3-6)11-12(21-10)14(20)19-13(18-11)9-4-7(16)5-17-9/h1-3,7,9,17H,4-5H2,(H,18,19,20)/t7-,9+/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of N-terminus Myc-tagged human CDC7 expressed in Escherichia coli by chemiluminescence assay in presence of ATP


Bioorg Med Chem Lett 22: 3727-31 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.024
BindingDB Entry DOI: 10.7270/Q20C4WS0
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50421029
PNG
(CHEMBL2086757)
Show SMILES CCN1CCC(CC1)Nc1ccc2NC(=O)C(=C(c3nc4ccccc4[nH]3)c3cc(F)cc(F)c3)c2c1
Show InChI InChI=1S/C29H27F2N5O/c1-2-36-11-9-20(10-12-36)32-21-7-8-23-22(16-21)27(29(37)35-23)26(17-13-18(30)15-19(31)14-17)28-33-24-5-3-4-6-25(24)34-28/h3-8,13-16,20,32H,2,9-12H2,1H3,(H,33,34)(H,35,37)
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n/an/a 4n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged KDR after 4 hrs by luciferase-luciferin coupled chemiluminescence assay


Bioorg Med Chem Lett 22: 4979-85 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.029
BindingDB Entry DOI: 10.7270/Q2XG9SD4
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50420996
PNG
(CHEMBL2086760)
Show SMILES CCN1CCC(CC1)Nc1ccc2NC(=O)C(=C(c3ncc[nH]3)c3ccc(Cl)cc3)c2c1
Show InChI InChI=1S/C25H26ClN5O/c1-2-31-13-9-18(10-14-31)29-19-7-8-21-20(15-19)23(25(32)30-21)22(24-27-11-12-28-24)16-3-5-17(26)6-4-16/h3-8,11-12,15,18,29H,2,9-10,13-14H2,1H3,(H,27,28)(H,30,32)
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n/an/a 4n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged KDR after 4 hrs by luciferase-luciferin coupled chemiluminescence assay


Bioorg Med Chem Lett 22: 4979-85 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.029
BindingDB Entry DOI: 10.7270/Q2XG9SD4
More data for this
Ligand-Target Pair
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