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Compile Data Set for Download or QSAR

Found 203 hits with Last Name = 'appleton' and Initial = 'ba'   
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
Segment polarity protein dishevelled homolog DVL-2


(Homo sapiens (Human))
BDBM50378800
PNG
(CHEMBL1221418)
Show SMILES NCCCC[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C59H65N11O9/c60-25-11-10-20-48(67-54(73)44(61)28-37-31-62-45-17-7-4-14-41(37)45)56(75)69-51(30-39-33-64-47-19-9-6-16-43(39)47)58(77)68-49(26-36-21-23-40(71)24-22-36)55(74)65-34-53(72)66-50(29-38-32-63-46-18-8-5-15-42(38)46)57(76)70-52(59(78)79)27-35-12-2-1-3-13-35/h1-9,12-19,21-24,31-33,44,48-52,62-64,71H,10-11,20,25-30,34,60-61H2,(H,65,74)(H,66,72)(H,67,73)(H,68,77)(H,69,75)(H,70,76)(H,78,79)/t44-,48-,49-,50-,51-,52-/m0/s1
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700n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity at Dvl2 PDZ domain after 15 mins by fluorescence polarization assay


Nat Chem Biol 5: 217-9 (2009)


Article DOI: 10.1038/nchembio.152
BindingDB Entry DOI: 10.7270/Q21N823P
More data for this
Ligand-Target Pair
Segment polarity protein dishevelled homolog DVL-2


(Homo sapiens (Human))
BDBM50378802
PNG
(CHEMBL1222068)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C53H67N11O14/c1-3-28(2)46(52(76)63-42(53(77)78)24-45(69)70)64-51(75)40(22-31-26-57-37-13-7-5-11-34(31)37)59-43(66)27-58-48(72)39(20-29-15-17-32(65)18-16-29)61-50(74)41(23-44(67)68)62-49(73)38(14-8-9-19-54)60-47(71)35(55)21-30-25-56-36-12-6-4-10-33(30)36/h4-7,10-13,15-18,25-26,28,35,38-42,46,56-57,65H,3,8-9,14,19-24,27,54-55H2,1-2H3,(H,58,72)(H,59,66)(H,60,71)(H,61,74)(H,62,73)(H,63,76)(H,64,75)(H,67,68)(H,69,70)(H,77,78)/t28-,35-,38-,39-,40-,41-,42-,46-/m0/s1
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1.20E+3n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity at Dvl2 PDZ domain after 15 mins by fluorescence polarization assay


Nat Chem Biol 5: 217-9 (2009)


Article DOI: 10.1038/nchembio.152
BindingDB Entry DOI: 10.7270/Q21N823P
More data for this
Ligand-Target Pair
Segment polarity protein dishevelled homolog DVL-2


(Homo sapiens (Human))
BDBM50378801
PNG
(CHEMBL1222069)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CN)[C@@H](C)CC)C(C)C)C(O)=O |r|
Show InChI InChI=1S/C48H74N10O15/c1-9-25(7)39(57-41(65)30(15-16-36(61)62)51-35(60)20-49)47(71)56-38(24(5)6)46(70)54-31(17-23(3)4)42(66)52-32(18-27-21-50-29-14-12-11-13-28(27)29)43(67)55-34(22-59)45(69)53-33(19-37(63)64)44(68)58-40(48(72)73)26(8)10-2/h11-14,21,23-26,30-34,38-40,50,59H,9-10,15-20,22,49H2,1-8H3,(H,51,60)(H,52,66)(H,53,69)(H,54,70)(H,55,67)(H,56,71)(H,57,65)(H,58,68)(H,61,62)(H,63,64)(H,72,73)/t25-,26-,30-,31-,32-,33-,34-,38-,39-,40-/m0/s1
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4.60E+3n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity at Dvl2 PDZ domain after 15 mins by fluorescence polarization assay


Nat Chem Biol 5: 217-9 (2009)


Article DOI: 10.1038/nchembio.152
BindingDB Entry DOI: 10.7270/Q21N823P
More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (Human))
BDBM202784
PNG
(US9242969, 131 | US9694016, 131)
Show SMILES Cc1ncc(NC(=O)c2cccc(c2)C(F)(F)F)cc1-c1cnc(OC2CCOCC2)c(c1)N1CCOCC1
Show InChI InChI=1S/C28H29F3N4O4/c1-18-24(15-22(17-32-18)34-26(36)19-3-2-4-21(13-19)28(29,30)31)20-14-25(35-7-11-38-12-8-35)27(33-16-20)39-23-5-9-37-10-6-23/h2-4,13-17,23H,5-12H2,1H3,(H,34,36)
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n/an/a 0.400n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL




J Med Chem 60: 4869-4881 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01862
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
RAF serine/threonine protein kinase


(Homo sapiens (Human))
BDBM31088
PNG
(1-methyl-5-[2-[5-(trifluoromethyl)-1H-imidazol-2-y...)
Show SMILES Cn1c(Nc2ccc(cc2)C(F)(F)F)nc2cc(Oc3ccnc(c3)-c3ncc([nH]3)C(F)(F)F)ccc12
Show InChI InChI=1S/C24H16F6N6O/c1-36-19-7-6-15(10-17(19)34-22(36)33-14-4-2-13(3-5-14)23(25,26)27)37-16-8-9-31-18(11-16)21-32-12-20(35-21)24(28,29)30/h2-12H,1H3,(H,32,35)(H,33,34)
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n/an/a 0.5n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity towards Coagulation factor X was determined using chromogenic substrate, MeO-COD-CHG-Gly-Arg-pNA


ACS Med Chem Lett 6: 961-5 (2015)


BindingDB Entry DOI: 10.7270/Q28W3G4S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50026679
PNG
(CHEMBL3335371)
Show SMILES CC(=O)Nc1cc(Oc2ccc3n(C)c(Nc4cccc(c4)C(C)(C)C)nc3c2)ccn1
Show InChI InChI=1S/C25H27N5O2/c1-16(31)27-23-15-20(11-12-26-23)32-19-9-10-22-21(14-19)29-24(30(22)5)28-18-8-6-7-17(13-18)25(2,3)4/h6-15H,1-5H3,(H,28,29)(H,26,27,31)
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n/an/a 1n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Histamine H1 receptor


ACS Med Chem Lett 6: 961-5 (2015)


BindingDB Entry DOI: 10.7270/Q28W3G4S
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50131822
PNG
(CHEMBL3632719)
Show SMILES Cn1c(Nc2cccc(c2)C(C)(C)C)nc2cc(Oc3ccnc(c3)-c3ncc([nH]3)C(F)(F)F)ccc12
Show InChI InChI=1S/C27H25F3N6O/c1-26(2,3)16-6-5-7-17(12-16)33-25-34-20-13-18(8-9-22(20)36(25)4)37-19-10-11-31-21(14-19)24-32-15-23(35-24)27(28,29)30/h5-15H,1-4H3,(H,32,35)(H,33,34)
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n/an/a 1n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Histamine H1 receptor


ACS Med Chem Lett 6: 961-5 (2015)


BindingDB Entry DOI: 10.7270/Q28W3G4S
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor


(Homo sapiens (Human))
BDBM50026679
PNG
(CHEMBL3335371)
Show SMILES CC(=O)Nc1cc(Oc2ccc3n(C)c(Nc4cccc(c4)C(C)(C)C)nc3c2)ccn1
Show InChI InChI=1S/C25H27N5O2/c1-16(31)27-23-15-20(11-12-26-23)32-19-9-10-22-21(14-19)29-24(30(22)5)28-18-8-6-7-17(13-18)25(2,3)4/h6-15H,1-5H3,(H,28,29)(H,26,27,31)
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n/an/a 2n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity towards acetylcholine esterase (AChE)


ACS Med Chem Lett 6: 961-5 (2015)


BindingDB Entry DOI: 10.7270/Q28W3G4S
More data for this
Ligand-Target Pair
SRC


(Homo sapiens (Human))
BDBM50026679
PNG
(CHEMBL3335371)
Show SMILES CC(=O)Nc1cc(Oc2ccc3n(C)c(Nc4cccc(c4)C(C)(C)C)nc3c2)ccn1
Show InChI InChI=1S/C25H27N5O2/c1-16(31)27-23-15-20(11-12-26-23)32-19-9-10-22-21(14-19)29-24(30(22)5)28-18-8-6-7-17(13-18)25(2,3)4/h6-15H,1-5H3,(H,28,29)(H,26,27,31)
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n/an/a 2n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of [3H]-FPP incorporation into biotin-linked K-ras decapeptide (CVIM) by bovine farnesyltransferase


ACS Med Chem Lett 6: 961-5 (2015)


BindingDB Entry DOI: 10.7270/Q28W3G4S
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50026679
PNG
(CHEMBL3335371)
Show SMILES CC(=O)Nc1cc(Oc2ccc3n(C)c(Nc4cccc(c4)C(C)(C)C)nc3c2)ccn1
Show InChI InChI=1S/C25H27N5O2/c1-16(31)27-23-15-20(11-12-26-23)32-19-9-10-22-21(14-19)29-24(30(22)5)28-18-8-6-7-17(13-18)25(2,3)4/h6-15H,1-5H3,(H,28,29)(H,26,27,31)
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n/an/a 2n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of [3H]-FPP incorporation into biotin-linked K-ras decapeptide (CVIM) by bovine farnesyltransferase


ACS Med Chem Lett 6: 961-5 (2015)


BindingDB Entry DOI: 10.7270/Q28W3G4S
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50026679
PNG
(CHEMBL3335371)
Show SMILES CC(=O)Nc1cc(Oc2ccc3n(C)c(Nc4cccc(c4)C(C)(C)C)nc3c2)ccn1
Show InChI InChI=1S/C25H27N5O2/c1-16(31)27-23-15-20(11-12-26-23)32-19-9-10-22-21(14-19)29-24(30(22)5)28-18-8-6-7-17(13-18)25(2,3)4/h6-15H,1-5H3,(H,28,29)(H,26,27,31)
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n/an/a 3n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Binding affinity towards Kappa opioid receptor


ACS Med Chem Lett 6: 961-5 (2015)


BindingDB Entry DOI: 10.7270/Q28W3G4S
More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))
BDBM50026679
PNG
(CHEMBL3335371)
Show SMILES CC(=O)Nc1cc(Oc2ccc3n(C)c(Nc4cccc(c4)C(C)(C)C)nc3c2)ccn1
Show InChI InChI=1S/C25H27N5O2/c1-16(31)27-23-15-20(11-12-26-23)32-19-9-10-22-21(14-19)29-24(30(22)5)28-18-8-6-7-17(13-18)25(2,3)4/h6-15H,1-5H3,(H,28,29)(H,26,27,31)
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n/an/a 3n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity towards acetylcholine esterase (AChE)


ACS Med Chem Lett 6: 961-5 (2015)


BindingDB Entry DOI: 10.7270/Q28W3G4S
More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (Human))
BDBM50026679
PNG
(CHEMBL3335371)
Show SMILES CC(=O)Nc1cc(Oc2ccc3n(C)c(Nc4cccc(c4)C(C)(C)C)nc3c2)ccn1
Show InChI InChI=1S/C25H27N5O2/c1-16(31)27-23-15-20(11-12-26-23)32-19-9-10-22-21(14-19)29-24(30(22)5)28-18-8-6-7-17(13-18)25(2,3)4/h6-15H,1-5H3,(H,28,29)(H,26,27,31)
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n/an/a 3n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Reduced farnesylation of H-ras transformed NIH3T3 cells


ACS Med Chem Lett 6: 961-5 (2015)


BindingDB Entry DOI: 10.7270/Q28W3G4S
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-3


(Homo sapiens (Human))
BDBM50111391
PNG
(CHEMBL3604787)
Show SMILES CN1CCN(CC1)c1cccc(c1)-c1ccncc1-c1cc(F)c(O)c(F)c1
Show InChI InChI=1S/C22H21F2N3O/c1-26-7-9-27(10-8-26)17-4-2-3-15(11-17)18-5-6-25-14-19(18)16-12-20(23)22(28)21(24)13-16/h2-6,11-14,28H,7-10H2,1H3
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n/an/a 4n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Histidine-tagged RSK2 using biotin-AGAGRSRHSSYPAGT-OH as substrate preincubated for 30 mins followed by ATP and subst...


J Med Chem 58: 6766-83 (2015)


BindingDB Entry DOI: 10.7270/Q21C1ZN6
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-3


(Homo sapiens (Human))
BDBM50111384
PNG
(CHEMBL3604794)
Show SMILES Oc1c(F)cc(cc1F)-c1cnccc1-c1ccc(cc1)N1CCOCC1
Show InChI InChI=1S/C21H18F2N2O2/c22-19-11-15(12-20(23)21(19)26)18-13-24-6-5-17(18)14-1-3-16(4-2-14)25-7-9-27-10-8-25/h1-6,11-13,26H,7-10H2
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n/an/a 4n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Histidine-tagged RSK2 using biotin-AGAGRSRHSSYPAGT-OH as substrate preincubated for 30 mins followed by ATP and subst...


J Med Chem 58: 6766-83 (2015)


BindingDB Entry DOI: 10.7270/Q21C1ZN6
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-3


(Homo sapiens (Human))
BDBM50021658
PNG
(CHEMBL3298194)
Show SMILES COc1cc(Nc2nc3cccc(-c4cccc5[nH]cnc45)c3o2)cc(OC)c1OC
Show InChI InChI=1S/C23H20N4O4/c1-28-18-10-13(11-19(29-2)22(18)30-3)26-23-27-17-9-5-7-15(21(17)31-23)14-6-4-8-16-20(14)25-12-24-16/h4-12H,1-3H3,(H,24,25)(H,26,27)
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n/an/a 4n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length RSK2 (unknown origin) using biotin-AGAGRSRHSSYPAGT-OH as substrate after 150 mins


Bioorg Med Chem Lett 24: 1592-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.058
BindingDB Entry DOI: 10.7270/Q2V126DB
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-3


(Homo sapiens (Human))
BDBM50111394
PNG
(CHEMBL3604784)
Show SMILES NCCOc1cccc(c1)-c1ccncc1-c1cc(F)c(O)c(F)c1
Show InChI InChI=1S/C19H16F2N2O2/c20-17-9-13(10-18(21)19(17)24)16-11-23-6-4-15(16)12-2-1-3-14(8-12)25-7-5-22/h1-4,6,8-11,24H,5,7,22H2
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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Histidine-tagged RSK2 using biotin-AGAGRSRHSSYPAGT-OH as substrate preincubated for 30 mins followed by ATP and subst...


J Med Chem 58: 6766-83 (2015)


BindingDB Entry DOI: 10.7270/Q21C1ZN6
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-3


(Homo sapiens (Human))
BDBM50111373
PNG
(CHEMBL3604889)
Show SMILES CC(C)CCN1[C@H](C)C(=O)N(C)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12 |r|
Show InChI InChI=1/C19H23F2N5O2/c1-10(2)5-6-26-11(3)18(28)25(4)15-9-22-19(24-17(15)26)23-12-7-13(20)16(27)14(21)8-12/h7-11,27H,5-6H2,1-4H3,(H,22,23,24)/t11-/s2
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n/an/a 4n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Histidine-tagged RSK2 using biotin-AGAGRSRHSSYPAGT-OH as substrate preincubated for 30 mins followed by ATP and subst...


J Med Chem 58: 6766-83 (2015)


BindingDB Entry DOI: 10.7270/Q21C1ZN6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Ribosomal protein S6 kinase alpha-3


(Homo sapiens (Human))
BDBM50111393
PNG
(CHEMBL3604785)
Show SMILES Oc1c(F)cc(cc1F)-c1cnccc1-c1cccc(c1)-c1cn[nH]c1
Show InChI InChI=1S/C20H13F2N3O/c21-18-7-14(8-19(22)20(18)26)17-11-23-5-4-16(17)13-3-1-2-12(6-13)15-9-24-25-10-15/h1-11,26H,(H,24,25)
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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Histidine-tagged RSK2 using biotin-AGAGRSRHSSYPAGT-OH as substrate preincubated for 30 mins followed by ATP and subst...


J Med Chem 58: 6766-83 (2015)


BindingDB Entry DOI: 10.7270/Q21C1ZN6
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-3


(Homo sapiens (Human))
BDBM50111385
PNG
(CHEMBL3604793)
Show SMILES CN1CCN(CC1)c1ccc(cc1)-c1ccncc1-c1cc(F)c(O)c(F)c1
Show InChI InChI=1S/C22H21F2N3O/c1-26-8-10-27(11-9-26)17-4-2-15(3-5-17)18-6-7-25-14-19(18)16-12-20(23)22(28)21(24)13-16/h2-7,12-14,28H,8-11H2,1H3
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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Histidine-tagged RSK2 using biotin-AGAGRSRHSSYPAGT-OH as substrate preincubated for 30 mins followed by ATP and subst...


J Med Chem 58: 6766-83 (2015)


BindingDB Entry DOI: 10.7270/Q21C1ZN6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Vascular endothelial growth factor receptor


(Homo sapiens (Human))
BDBM26028
PNG
(4-({2-[(3-tert-butylphenyl)(methyl)amino]-1H-1,3-b...)
Show SMILES CNC(=O)c1cc(Oc2ccc3n(C)c(Nc4cccc(c4)C(C)(C)C)nc3c2)ccn1
Show InChI InChI=1S/C25H27N5O2/c1-25(2,3)16-7-6-8-17(13-16)28-24-29-20-14-18(9-10-22(20)30(24)5)32-19-11-12-27-21(15-19)23(31)26-4/h6-15H,1-5H3,(H,26,31)(H,28,29)
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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity towards acetylcholine esterase (AChE)


ACS Med Chem Lett 6: 961-5 (2015)


BindingDB Entry DOI: 10.7270/Q28W3G4S
More data for this
Ligand-Target Pair
SRC


(Homo sapiens (Human))
BDBM26028
PNG
(4-({2-[(3-tert-butylphenyl)(methyl)amino]-1H-1,3-b...)
Show SMILES CNC(=O)c1cc(Oc2ccc3n(C)c(Nc4cccc(c4)C(C)(C)C)nc3c2)ccn1
Show InChI InChI=1S/C25H27N5O2/c1-25(2,3)16-7-6-8-17(13-16)28-24-29-20-14-18(9-10-22(20)30(24)5)32-19-11-12-27-21(15-19)23(31)26-4/h6-15H,1-5H3,(H,26,31)(H,28,29)
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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of [3H]-FPP incorporation into biotin-linked K-ras decapeptide (CVIM) by bovine farnesyltransferase


ACS Med Chem Lett 6: 961-5 (2015)


BindingDB Entry DOI: 10.7270/Q28W3G4S
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM31088
PNG
(1-methyl-5-[2-[5-(trifluoromethyl)-1H-imidazol-2-y...)
Show SMILES Cn1c(Nc2ccc(cc2)C(F)(F)F)nc2cc(Oc3ccnc(c3)-c3ncc([nH]3)C(F)(F)F)ccc12
Show InChI InChI=1S/C24H16F6N6O/c1-36-19-7-6-15(10-17(19)34-22(36)33-14-4-2-13(3-5-14)23(25,26)27)37-16-8-9-31-18(11-16)21-32-12-20(35-21)24(28,29)30/h2-12H,1H3,(H,32,35)(H,33,34)
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n/an/a 6n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Binding affinity towards Kappa opioid receptor


ACS Med Chem Lett 6: 961-5 (2015)


BindingDB Entry DOI: 10.7270/Q28W3G4S
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-3


(Homo sapiens (Human))
BDBM50111381
PNG
(CHEMBL3604881)
Show SMILES CN1CCN(CC1)c1ccc(cc1)-c1cc(N)ncc1-c1cc(F)c(O)c(F)c1
Show InChI InChI=1S/C22H22F2N4O/c1-27-6-8-28(9-7-27)16-4-2-14(3-5-16)17-12-21(25)26-13-18(17)15-10-19(23)22(29)20(24)11-15/h2-5,10-13,29H,6-9H2,1H3,(H2,25,26)
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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Histidine-tagged RSK2 using biotin-AGAGRSRHSSYPAGT-OH as substrate preincubated for 30 mins followed by ATP and subst...


J Med Chem 58: 6766-83 (2015)


BindingDB Entry DOI: 10.7270/Q21C1ZN6
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-3


(Homo sapiens (Human))
BDBM50111368
PNG
(CHEMBL3604775)
Show SMILES Oc1ccc(cc1)-c1cn[nH]c1-c1cc(F)c(O)c(F)c1
Show InChI InChI=1S/C15H10F2N2O2/c16-12-5-9(6-13(17)15(12)21)14-11(7-18-19-14)8-1-3-10(20)4-2-8/h1-7,20-21H,(H,18,19)
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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Histidine-tagged RSK2 using biotin-AGAGRSRHSSYPAGT-OH as substrate preincubated for 30 mins followed by ATP and subst...


J Med Chem 58: 6766-83 (2015)


BindingDB Entry DOI: 10.7270/Q21C1ZN6
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-3


(Homo sapiens (Human))
BDBM50111378
PNG
(CHEMBL3604884)
Show SMILES CN1CCN(CC1)c1ccc(cc1)-c1cc(Nc2ccc(C)cc2)ncc1-c1cc(F)c(O)c(F)c1
Show InChI InChI=1S/C29H28F2N4O/c1-19-3-7-22(8-4-19)33-28-17-24(25(18-32-28)21-15-26(30)29(36)27(31)16-21)20-5-9-23(10-6-20)35-13-11-34(2)12-14-35/h3-10,15-18,36H,11-14H2,1-2H3,(H,32,33)
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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Histidine-tagged RSK2 using biotin-AGAGRSRHSSYPAGT-OH as substrate preincubated for 30 mins followed by ATP and subst...


J Med Chem 58: 6766-83 (2015)


BindingDB Entry DOI: 10.7270/Q21C1ZN6
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-3


(Homo sapiens (Human))
BDBM50111386
PNG
(CHEMBL3604792)
Show SMILES Oc1c(F)cc(cc1F)-c1cnccc1-c1ccc(cc1)N1CCNCC1
Show InChI InChI=1S/C21H19F2N3O/c22-19-11-15(12-20(23)21(19)27)18-13-25-6-5-17(18)14-1-3-16(4-2-14)26-9-7-24-8-10-26/h1-6,11-13,24,27H,7-10H2
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n/an/a 6n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Histidine-tagged RSK2 using biotin-AGAGRSRHSSYPAGT-OH as substrate preincubated for 30 mins followed by ATP and subst...


J Med Chem 58: 6766-83 (2015)


BindingDB Entry DOI: 10.7270/Q21C1ZN6
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-3


(Homo sapiens (Human))
BDBM50111389
PNG
(CHEMBL3604789)
Show SMILES Cc1ccc(cc1)-c1ccncc1-c1cc(F)c(O)c(F)c1
Show InChI InChI=1S/C18H13F2NO/c1-11-2-4-12(5-3-11)14-6-7-21-10-15(14)13-8-16(19)18(22)17(20)9-13/h2-10,22H,1H3
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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Histidine-tagged RSK2 using biotin-AGAGRSRHSSYPAGT-OH as substrate preincubated for 30 mins followed by ATP and subst...


J Med Chem 58: 6766-83 (2015)


BindingDB Entry DOI: 10.7270/Q21C1ZN6
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-3


(Homo sapiens (Human))
BDBM50111388
PNG
(CHEMBL3604790)
Show SMILES COc1ccc(cc1)-c1ccncc1-c1cc(F)c(O)c(F)c1
Show InChI InChI=1S/C18H13F2NO2/c1-23-13-4-2-11(3-5-13)14-6-7-21-10-15(14)12-8-16(19)18(22)17(20)9-12/h2-10,22H,1H3
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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Histidine-tagged RSK2 using biotin-AGAGRSRHSSYPAGT-OH as substrate preincubated for 30 mins followed by ATP and subst...


J Med Chem 58: 6766-83 (2015)


BindingDB Entry DOI: 10.7270/Q21C1ZN6
More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))
BDBM26028
PNG
(4-({2-[(3-tert-butylphenyl)(methyl)amino]-1H-1,3-b...)
Show SMILES CNC(=O)c1cc(Oc2ccc3n(C)c(Nc4cccc(c4)C(C)(C)C)nc3c2)ccn1
Show InChI InChI=1S/C25H27N5O2/c1-25(2,3)16-7-6-8-17(13-16)28-24-29-20-14-18(9-10-22(20)30(24)5)32-19-11-12-27-21(15-19)23(31)26-4/h6-15H,1-5H3,(H,26,31)(H,28,29)
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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity towards acetylcholine esterase (AChE)


ACS Med Chem Lett 6: 961-5 (2015)


BindingDB Entry DOI: 10.7270/Q28W3G4S
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-3


(Homo sapiens (Human))
BDBM50021659
PNG
(CHEMBL3297951)
Show SMILES COc1ccc(Nc2nc3cccc(-c4c(F)cccc4OC)c3o2)cc1O[C@H]1CCNC1 |r,wU:28.31,(10.88,-23.43,;12.42,-23.43,;13.19,-22.09,;12.42,-20.76,;13.19,-19.42,;14.73,-19.43,;15.5,-18.1,;17.04,-18.1,;17.95,-16.86,;19.41,-17.33,;20.74,-16.56,;22.07,-17.32,;22.08,-18.87,;20.74,-19.65,;20.75,-21.19,;19.42,-21.96,;18.08,-21.18,;19.42,-23.49,;20.75,-24.27,;22.09,-23.49,;22.08,-21.95,;23.41,-21.18,;24.75,-21.94,;19.41,-18.87,;17.94,-19.35,;15.5,-20.76,;14.73,-22.09,;15.51,-23.42,;14.74,-24.76,;15.37,-26.16,;14.23,-27.2,;12.89,-26.43,;13.21,-24.92,)|
Show InChI InChI=1S/C25H24FN3O4/c1-30-20-10-9-15(13-22(20)32-16-11-12-27-14-16)28-25-29-19-7-3-5-17(24(19)33-25)23-18(26)6-4-8-21(23)31-2/h3-10,13,16,27H,11-12,14H2,1-2H3,(H,28,29)/t16-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length RSK2 (unknown origin) using biotin-AGAGRSRHSSYPAGT-OH as substrate after 150 mins


Bioorg Med Chem Lett 24: 1592-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.058
BindingDB Entry DOI: 10.7270/Q2V126DB
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM26028
PNG
(4-({2-[(3-tert-butylphenyl)(methyl)amino]-1H-1,3-b...)
Show SMILES CNC(=O)c1cc(Oc2ccc3n(C)c(Nc4cccc(c4)C(C)(C)C)nc3c2)ccn1
Show InChI InChI=1S/C25H27N5O2/c1-25(2,3)16-7-6-8-17(13-16)28-24-29-20-14-18(9-10-22(20)30(24)5)32-19-11-12-27-21(15-19)23(31)26-4/h6-15H,1-5H3,(H,26,31)(H,28,29)
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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Histamine H1 receptor


ACS Med Chem Lett 6: 961-5 (2015)


BindingDB Entry DOI: 10.7270/Q28W3G4S
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-3


(Homo sapiens (Human))
BDBM50111377
PNG
(CHEMBL3604885)
Show SMILES Cc1ccc(cc1)-c1nc(N)ncc1-c1cc(F)c(O)c(F)c1
Show InChI InChI=1S/C17H13F2N3O/c1-9-2-4-10(5-3-9)15-12(8-21-17(20)22-15)11-6-13(18)16(23)14(19)7-11/h2-8,23H,1H3,(H2,20,21,22)
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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Histidine-tagged RSK2 using biotin-AGAGRSRHSSYPAGT-OH as substrate preincubated for 30 mins followed by ATP and subst...


J Med Chem 58: 6766-83 (2015)


BindingDB Entry DOI: 10.7270/Q21C1ZN6
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-3


(Homo sapiens (Human))
BDBM50111376
PNG
(CHEMBL3604886)
Show SMILES CNc1ncc(-c2cc(F)c(O)c(F)c2)c(n1)-c1ccc(C)cc1
Show InChI InChI=1S/C18H15F2N3O/c1-10-3-5-11(6-4-10)16-13(9-22-18(21-2)23-16)12-7-14(19)17(24)15(20)8-12/h3-9,24H,1-2H3,(H,21,22,23)
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n/an/a 13n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Histidine-tagged RSK2 using biotin-AGAGRSRHSSYPAGT-OH as substrate preincubated for 30 mins followed by ATP and subst...


J Med Chem 58: 6766-83 (2015)


BindingDB Entry DOI: 10.7270/Q21C1ZN6
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-3


(Homo sapiens (Human))
BDBM50111380
PNG
(CHEMBL3604882)
Show SMILES CNc1cc(-c2ccc(cc2)N2CCN(C)CC2)c(cn1)-c1cc(F)c(O)c(F)c1
Show InChI InChI=1S/C23H24F2N4O/c1-26-22-13-18(19(14-27-22)16-11-20(24)23(30)21(25)12-16)15-3-5-17(6-4-15)29-9-7-28(2)8-10-29/h3-6,11-14,30H,7-10H2,1-2H3,(H,26,27)
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n/an/a 14n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Histidine-tagged RSK2 using biotin-AGAGRSRHSSYPAGT-OH as substrate preincubated for 30 mins followed by ATP and subst...


J Med Chem 58: 6766-83 (2015)


BindingDB Entry DOI: 10.7270/Q21C1ZN6
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-3


(Homo sapiens (Human))
BDBM50111392
PNG
(CHEMBL3604786)
Show SMILES Oc1c(F)cc(cc1F)-c1cnccc1-c1cccc(c1)N1CCOCC1
Show InChI InChI=1S/C21H18F2N2O2/c22-19-11-15(12-20(23)21(19)26)18-13-24-5-4-17(18)14-2-1-3-16(10-14)25-6-8-27-9-7-25/h1-5,10-13,26H,6-9H2
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n/an/a 18n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Histidine-tagged RSK2 using biotin-AGAGRSRHSSYPAGT-OH as substrate preincubated for 30 mins followed by ATP and subst...


J Med Chem 58: 6766-83 (2015)


BindingDB Entry DOI: 10.7270/Q21C1ZN6
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM31088
PNG
(1-methyl-5-[2-[5-(trifluoromethyl)-1H-imidazol-2-y...)
Show SMILES Cn1c(Nc2ccc(cc2)C(F)(F)F)nc2cc(Oc3ccnc(c3)-c3ncc([nH]3)C(F)(F)F)ccc12
Show InChI InChI=1S/C24H16F6N6O/c1-36-19-7-6-15(10-17(19)34-22(36)33-14-4-2-13(3-5-14)23(25,26)27)37-16-8-9-31-18(11-16)21-32-12-20(35-21)24(28,29)30/h2-12H,1H3,(H,32,35)(H,33,34)
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n/an/a 19n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Reduced farnesylation of H-ras transformed NIH3T3 cells


ACS Med Chem Lett 6: 961-5 (2015)


BindingDB Entry DOI: 10.7270/Q28W3G4S
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-3


(Homo sapiens (Human))
BDBM50111374
PNG
(CHEMBL3604888)
Show SMILES CC(C)Nc1ncc(-c2cc(F)c(O)c(F)c2)c(n1)-c1ccc(cc1)N1CCN(C)CC1
Show InChI InChI=1S/C24H27F2N5O/c1-15(2)28-24-27-14-19(17-12-20(25)23(32)21(26)13-17)22(29-24)16-4-6-18(7-5-16)31-10-8-30(3)9-11-31/h4-7,12-15,32H,8-11H2,1-3H3,(H,27,28,29)
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n/an/a 20n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Histidine-tagged RSK2 using biotin-AGAGRSRHSSYPAGT-OH as substrate preincubated for 30 mins followed by ATP and subst...


J Med Chem 58: 6766-83 (2015)


BindingDB Entry DOI: 10.7270/Q21C1ZN6
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-3


(Homo sapiens (Human))
BDBM50111387
PNG
(CHEMBL3604791)
Show SMILES CNC(=O)c1ccc(cc1)-c1ccncc1-c1cc(F)c(O)c(F)c1
Show InChI InChI=1S/C19H14F2N2O2/c1-22-19(25)12-4-2-11(3-5-12)14-6-7-23-10-15(14)13-8-16(20)18(24)17(21)9-13/h2-10,24H,1H3,(H,22,25)
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n/an/a 20n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Histidine-tagged RSK2 using biotin-AGAGRSRHSSYPAGT-OH as substrate preincubated for 30 mins followed by ATP and subst...


J Med Chem 58: 6766-83 (2015)


BindingDB Entry DOI: 10.7270/Q21C1ZN6
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-3


(Homo sapiens (Human))
BDBM50021660
PNG
(CHEMBL3297945)
Show SMILES COc1cc(Nc2nc3cccc(-c4c(F)cccc4OC)c3o2)cc(OC)c1OC |(15.44,-24.81,;16.21,-23.48,;15.43,-22.15,;16.2,-20.81,;15.43,-19.49,;16.2,-18.15,;17.74,-18.16,;18.65,-16.91,;20.11,-17.39,;21.44,-16.61,;22.78,-17.38,;22.78,-18.93,;21.44,-19.7,;21.45,-21.25,;20.12,-22.01,;18.79,-21.24,;20.12,-23.55,;21.45,-24.32,;22.79,-23.54,;22.78,-22.01,;24.12,-21.23,;25.45,-22,;20.11,-18.93,;18.65,-19.4,;13.89,-19.48,;13.12,-20.81,;11.58,-20.81,;10.81,-19.47,;13.89,-22.15,;13.12,-23.48,;11.58,-23.48,)|
Show InChI InChI=1S/C23H21FN2O5/c1-27-17-10-6-8-15(24)20(17)14-7-5-9-16-21(14)31-23(26-16)25-13-11-18(28-2)22(30-4)19(12-13)29-3/h5-12H,1-4H3,(H,25,26)
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n/an/a 20n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length RSK2 (unknown origin) using biotin-AGAGRSRHSSYPAGT-OH as substrate after 150 mins


Bioorg Med Chem Lett 24: 1592-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.058
BindingDB Entry DOI: 10.7270/Q2V126DB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Ribosomal protein S6 kinase alpha-3


(Homo sapiens (Human))
BDBM50021661
PNG
(CHEMBL3298039)
Show SMILES COc1ccccc1-c1cccc2nc(Nc3cc(OC)c(OC)c(OC)c3)oc12
Show InChI InChI=1S/C23H22N2O5/c1-26-18-11-6-5-8-15(18)16-9-7-10-17-21(16)30-23(25-17)24-14-12-19(27-2)22(29-4)20(13-14)28-3/h5-13H,1-4H3,(H,24,25)
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n/an/a 20n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length RSK2 (unknown origin) using biotin-AGAGRSRHSSYPAGT-OH as substrate after 150 mins


Bioorg Med Chem Lett 24: 1592-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.058
BindingDB Entry DOI: 10.7270/Q2V126DB
More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))
BDBM31088
PNG
(1-methyl-5-[2-[5-(trifluoromethyl)-1H-imidazol-2-y...)
Show SMILES Cn1c(Nc2ccc(cc2)C(F)(F)F)nc2cc(Oc3ccnc(c3)-c3ncc([nH]3)C(F)(F)F)ccc12
Show InChI InChI=1S/C24H16F6N6O/c1-36-19-7-6-15(10-17(19)34-22(36)33-14-4-2-13(3-5-14)23(25,26)27)37-16-8-9-31-18(11-16)21-32-12-20(35-21)24(28,29)30/h2-12H,1H3,(H,32,35)(H,33,34)
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n/an/a 20n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of kappa opioid receptor


ACS Med Chem Lett 6: 961-5 (2015)


BindingDB Entry DOI: 10.7270/Q28W3G4S
More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))
BDBM50131822
PNG
(CHEMBL3632719)
Show SMILES Cn1c(Nc2cccc(c2)C(C)(C)C)nc2cc(Oc3ccnc(c3)-c3ncc([nH]3)C(F)(F)F)ccc12
Show InChI InChI=1S/C27H25F3N6O/c1-26(2,3)16-6-5-7-17(12-16)33-25-34-20-13-18(8-9-22(20)36(25)4)37-19-10-11-31-21(14-19)24-32-15-23(35-24)27(28,29)30/h5-15H,1-4H3,(H,32,35)(H,33,34)
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n/an/a 20n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition against rat hydroxytryptamine 3 receptor


ACS Med Chem Lett 6: 961-5 (2015)


BindingDB Entry DOI: 10.7270/Q28W3G4S
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor


(Homo sapiens (Human))
BDBM31088
PNG
(1-methyl-5-[2-[5-(trifluoromethyl)-1H-imidazol-2-y...)
Show SMILES Cn1c(Nc2ccc(cc2)C(F)(F)F)nc2cc(Oc3ccnc(c3)-c3ncc([nH]3)C(F)(F)F)ccc12
Show InChI InChI=1S/C24H16F6N6O/c1-36-19-7-6-15(10-17(19)34-22(36)33-14-4-2-13(3-5-14)23(25,26)27)37-16-8-9-31-18(11-16)21-32-12-20(35-21)24(28,29)30/h2-12H,1H3,(H,32,35)(H,33,34)
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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity towards acetylcholine esterase (AChE)


ACS Med Chem Lett 6: 961-5 (2015)


BindingDB Entry DOI: 10.7270/Q28W3G4S
More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))
BDBM50127687
PNG
(CHEMBL3632717)
Show SMILES Cn1c(Nc2cccc(c2)C(C)(C)C)nc2cc(Oc3ccnc(c3)-c3ncc[nH]3)ccc12
Show InChI InChI=1S/C16H15FN4O/c1-2-22-11-21-19-15(12-3-5-14(17)6-4-12)16(20-21)13-7-9-18-10-8-13/h3-10H,2,11H2,1H3
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n/an/a 20n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of histamine H1 receptor


ACS Med Chem Lett 6: 961-5 (2015)


BindingDB Entry DOI: 10.7270/Q28W3G4S
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-3


(Homo sapiens (Human))
BDBM50111379
PNG
(CHEMBL3604883)
Show SMILES CC(C)CNc1cc(-c2ccc(cc2)N2CCN(C)CC2)c(cn1)-c1cc(F)c(O)c(F)c1
Show InChI InChI=1S/C26H30F2N4O/c1-17(2)15-29-25-14-21(22(16-30-25)19-12-23(27)26(33)24(28)13-19)18-4-6-20(7-5-18)32-10-8-31(3)9-11-32/h4-7,12-14,16-17,33H,8-11,15H2,1-3H3,(H,29,30)
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n/an/a 22n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Histidine-tagged RSK2 using biotin-AGAGRSRHSSYPAGT-OH as substrate preincubated for 30 mins followed by ATP and subst...


J Med Chem 58: 6766-83 (2015)


BindingDB Entry DOI: 10.7270/Q21C1ZN6
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-3


(Homo sapiens (Human))
BDBM50111375
PNG
(CHEMBL3604887)
Show SMILES CC(C)Nc1ncc(-c2cc(F)c(O)c(F)c2)c(n1)-c1ccc(C)cc1
Show InChI InChI=1S/C20H19F2N3O/c1-11(2)24-20-23-10-15(14-8-16(21)19(26)17(22)9-14)18(25-20)13-6-4-12(3)5-7-13/h4-11,26H,1-3H3,(H,23,24,25)
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n/an/a 23n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Histidine-tagged RSK2 using biotin-AGAGRSRHSSYPAGT-OH as substrate preincubated for 30 mins followed by ATP and subst...


J Med Chem 58: 6766-83 (2015)


BindingDB Entry DOI: 10.7270/Q21C1ZN6
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-3


(Homo sapiens (Human))
BDBM50111372
PNG
(CHEMBL3604771)
Show SMILES Oc1ccc(cc1)-c1cn[nH]c1-c1ccc(O)cc1
Show InChI InChI=1S/C15H12N2O2/c18-12-5-1-10(2-6-12)14-9-16-17-15(14)11-3-7-13(19)8-4-11/h1-9,18-19H,(H,16,17)
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n/an/a 24n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Histidine-tagged RSK2 using biotin-AGAGRSRHSSYPAGT-OH as substrate preincubated for 30 mins followed by ATP and subst...


J Med Chem 58: 6766-83 (2015)


BindingDB Entry DOI: 10.7270/Q21C1ZN6
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor


(Homo sapiens (Human))
BDBM50127687
PNG
(CHEMBL3632717)
Show SMILES Cn1c(Nc2cccc(c2)C(C)(C)C)nc2cc(Oc3ccnc(c3)-c3ncc[nH]3)ccc12
Show InChI InChI=1S/C16H15FN4O/c1-2-22-11-21-19-15(12-3-5-14(17)6-4-12)16(20-21)13-7-9-18-10-8-13/h3-10H,2,11H2,1H3
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n/an/a 30n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity towards acetylcholine esterase (AChE)


ACS Med Chem Lett 6: 961-5 (2015)


BindingDB Entry DOI: 10.7270/Q28W3G4S
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-3


(Homo sapiens (Human))
BDBM50111361
PNG
(CHEMBL3604782)
Show SMILES Cc1cccc(c1)-c1ccncc1-c1cc(F)c(O)c(F)c1
Show InChI InChI=1S/C18H13F2NO/c1-11-3-2-4-12(7-11)14-5-6-21-10-15(14)13-8-16(19)18(22)17(20)9-13/h2-10,22H,1H3
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n/an/a 32n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Histidine-tagged RSK2 using biotin-AGAGRSRHSSYPAGT-OH as substrate preincubated for 30 mins followed by ATP and subst...


J Med Chem 58: 6766-83 (2015)


BindingDB Entry DOI: 10.7270/Q21C1ZN6
More data for this
Ligand-Target Pair
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