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Compile Data Set for Download or QSAR

Found 344 hits with Last Name = 'warne' and Initial = 'b'   
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
Tubulin


(Bos taurus)
BDBM50005480
PNG
((-)-combretastatin | (Z)-3'-hydroxy-3,4,4',5-tetra...)
Show SMILES COc1ccc(\C=C/c2cc(OC)c(OC)c(OC)c2)cc1O
Show InChI InChI=1S/C18H20O5/c1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h5-11,19H,1-4H3/b6-5-
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180n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding constant at colchicine site of bovine brain tubulin


Bioorg Med Chem Lett 12: 465-9 (2002)


BindingDB Entry DOI: 10.7270/Q2PC32W7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tubulin


(Bos taurus)
BDBM50109343
PNG
(1-Methyl-5-[(S)-5-(3,4,5-trimethoxy-phenyl)-4,5-di...)
Show SMILES COc1cc(cc(OC)c1OC)[C@H]1CN=C(O1)c1ccc2n(C)ccc2c1 |c:15|
Show InChI InChI=1S/C21H22N2O4/c1-23-8-7-13-9-14(5-6-16(13)23)21-22-12-19(27-21)15-10-17(24-2)20(26-4)18(11-15)25-3/h5-11,19H,12H2,1-4H3/t19-/m1/s1
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630n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding constant at colchicine site of bovine brain tubulin


Bioorg Med Chem Lett 12: 465-9 (2002)


BindingDB Entry DOI: 10.7270/Q2PC32W7
More data for this
Ligand-Target Pair
Tubulin


(Bos taurus)
BDBM50014846
PNG
((S)-N-(5,6,7,9-tetrahydro-1,2,3,10-tetramethoxy-9-...)
Show SMILES COc1cc2CC[C@H](NC(C)=O)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC |r|
Show InChI InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1
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780n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding constant at colchicine site of bovine brain tubulin


Bioorg Med Chem Lett 12: 465-9 (2002)


BindingDB Entry DOI: 10.7270/Q2PC32W7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tubulin


(Bos taurus)
BDBM50109342
PNG
(1-Methyl-5-[(R)-5-(3,4,5-trimethoxy-phenyl)-4,5-di...)
Show SMILES COc1cc(cc(OC)c1OC)[C@@H]1CN=C(O1)c1ccc2n(C)ccc2c1 |c:15|
Show InChI InChI=1S/C21H22N2O4/c1-23-8-7-13-9-14(5-6-16(13)23)21-22-12-19(27-21)15-10-17(24-2)20(26-4)18(11-15)25-3/h5-11,19H,12H2,1-4H3/t19-/m0/s1
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3.69E+3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding constant at colchicine site of bovine brain tubulin


Bioorg Med Chem Lett 12: 465-9 (2002)


BindingDB Entry DOI: 10.7270/Q2PC32W7
More data for this
Ligand-Target Pair
Tubulin


(Bos taurus)
BDBM50012278
PNG
((2ALPHA,2''BETA,3BETA,4ALPHA,5BETA)-VINCALEUKOBLAS...)
Show SMILES CC[C@]1(O)C[C@@H]2CN(C1)CCc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@H]1[C@]22CCN3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC |r,c:48|
Show InChI InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37-,38+,39+,42-,43+,44+,45-,46-/m0/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding constant at colchicine site of bovine brain tubulin


Bioorg Med Chem Lett 12: 465-9 (2002)


BindingDB Entry DOI: 10.7270/Q2PC32W7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50218255
PNG
(CHEMBL290100)
Show SMILES COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c2cc(oc12)C(C)=O
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n/an/a 1n/an/an/an/an/an/a



Celltech R&D

Curated by ChEMBL




Bioorg Med Chem Lett 12: 1613-5 (2002)

More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50218255
PNG
(CHEMBL290100)
Show SMILES COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c2cc(oc12)C(C)=O
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n/an/a 1.60n/an/an/an/an/an/a



Celltech-Chiroscience Ltd

Curated by ChEMBL




Bioorg Med Chem Lett 10: 2137-40 (2000)

More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50218257
PNG
(CHEMBL69874)
Show SMILES COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c2cc(oc12)C(=O)c1ccncc1
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n/an/a 2.40n/an/an/an/an/an/a



Celltech-Chiroscience Ltd

Curated by ChEMBL




Bioorg Med Chem Lett 10: 2137-40 (2000)

More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50219014
PNG
(CHEMBL149559)
Show SMILES CCc1cc2c(cnc(OC(F)F)c2o1)C(=O)Nc1c(Cl)c[n+]([O-])cc1Cl
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n/an/a 3.70n/an/an/an/an/an/a



Celltech R& D

Curated by ChEMBL




Bioorg Med Chem Lett 12: 509-12 (2002)

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))
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))
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))
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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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))
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))
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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n/an/a 5n/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))
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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n/an/a 5n/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))
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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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))
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))
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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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))
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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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
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50218258
PNG
(CHEMBL70146)
Show SMILES COc1ccc(C(=O)Nc2ccncc2Cl)c2cc(oc12)C(C)=O
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n/an/a 6.30n/an/an/an/an/an/a



Celltech-Chiroscience Ltd

Curated by ChEMBL




Bioorg Med Chem Lett 10: 2137-40 (2000)

More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4C


(Rattus norvegicus)
BDBM50218245
PNG
(CHEMBL65799)
Show SMILES COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c2cc(oc12)C#N
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n/an/a 6.5n/an/an/an/an/an/a



Celltech-Chiroscience Ltd

Curated by ChEMBL




Bioorg Med Chem Lett 10: 2137-40 (2000)

More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50218245
PNG
(CHEMBL65799)
Show SMILES COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c2cc(oc12)C#N
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n/an/a 6.80n/an/an/an/an/an/a



Celltech-Chiroscience Ltd

Curated by ChEMBL




Bioorg Med Chem Lett 10: 2137-40 (2000)

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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n/an/a 7n/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
cAMP-specific 3',5'-cyclic phosphodiesterase 4C


(Rattus norvegicus)
BDBM50114418
PNG
(8-Methoxy-2-trifluoromethyl-quinoline-5-carboxylic...)
Show SMILES COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c2ccc(nc12)C(F)(F)F
Show InChI InChI=1S/C17H10Cl2F3N3O2/c1-27-12-4-2-9(8-3-5-13(17(20,21)22)24-14(8)12)16(26)25-15-10(18)6-23-7-11(15)19/h2-7H,1H3,(H,23,25,26)
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Schering-Plough Corporation

Curated by ChEMBL




Bioorg Med Chem Lett 12: 1621-3 (2002)

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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n/an/a 8n/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
cAMP-specific 3',5'-cyclic phosphodiesterase 4C


(Rattus norvegicus)
BDBM50218257
PNG
(CHEMBL69874)
Show SMILES COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c2cc(oc12)C(=O)c1ccncc1
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n/an/a 8.10n/an/an/an/an/an/a



Celltech-Chiroscience Ltd

Curated by ChEMBL




Bioorg Med Chem Lett 10: 2137-40 (2000)

More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50218246
PNG
(CHEMBL68323)
Show SMILES COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c2cc(oc12)C(C)O
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n/an/a 8.60n/an/an/an/an/an/a



Celltech-Chiroscience Ltd

Curated by ChEMBL




Bioorg Med Chem Lett 10: 2137-40 (2000)

More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50213867
PNG
(CHEMBL329303)
Show SMILES COC(=O)c1cccc(c1)-n1c2nc[nH]c2c(=O)n(Cc2ccccc2)c1=O
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n/an/a 9n/an/an/an/an/an/a



Chiroscience Ltd

Curated by ChEMBL




Bioorg Med Chem Lett 8: 2925-30 (1998)

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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n/an/a 10n/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))
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
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
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50219013
PNG
(CHEMBL343205)
Show SMILES CCc1cc2c(cnc(OC)c2o1)C(=O)Nc1c(Cl)c[n+]([O-])cc1Cl
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n/an/a 14n/an/an/an/an/an/a



Celltech R& D

Curated by ChEMBL




Bioorg Med Chem Lett 12: 509-12 (2002)

More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50218249
PNG
(CHEMBL304051)
Show SMILES COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c2cc(CC(C)(C)C)oc12
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n/an/a 17n/an/an/an/an/an/a



Celltech-Chiroscience Ltd

Curated by ChEMBL




Bioorg Med Chem Lett 10: 2137-40 (2000)

More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50214164
PNG
(CHEMBL100011)
Show SMILES COc1cccc(c1)-n1c2nc[nH]c2c(=O)n(Cc2ccccc2)c1=O
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n/an/a 17n/an/an/an/an/an/a



Chiroscience Ltd

Curated by ChEMBL




Bioorg Med Chem Lett 8: 2925-30 (1998)

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
cAMP-specific 3',5'-cyclic phosphodiesterase 4C


(Rattus norvegicus)
BDBM50218246
PNG
(CHEMBL68323)
Show SMILES COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c2cc(oc12)C(C)O
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n/an/a 19n/an/an/an/an/an/a



Celltech-Chiroscience Ltd

Curated by ChEMBL




Bioorg Med Chem Lett 10: 2137-40 (2000)

More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4C


(Rattus norvegicus)
BDBM50218255
PNG
(CHEMBL290100)
Show SMILES COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c2cc(oc12)C(C)=O
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n/an/a 20n/an/an/an/an/an/a



Celltech R&D

Curated by ChEMBL




Bioorg Med Chem Lett 12: 1613-5 (2002)

More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM14361
PNG
((R,S)-Rolipram | 4-(3-cyclopentyloxy-4-methoxy-phe...)
Show SMILES COc1ccc(cc1OC1CCCC1)C1CNC(=O)C1
Show InChI InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)
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n/an/a 20n/an/an/an/an/an/a



Chiroscience Ltd

Curated by ChEMBL




Bioorg Med Chem Lett 8: 2635-40 (1999)


BindingDB Entry DOI: 10.7270/Q2MP52FN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP-specific 3',5'-cyclic phosphodiesterase 4C


(Rattus norvegicus)
BDBM14361
PNG
((R,S)-Rolipram | 4-(3-cyclopentyloxy-4-methoxy-phe...)
Show SMILES COc1ccc(cc1OC1CCCC1)C1CNC(=O)C1
Show InChI InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)
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Celltech R&D

Curated by ChEMBL




Bioorg Med Chem Lett 12: 1613-5 (2002)

More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4C


(Rattus norvegicus)
BDBM50219815
PNG
(CHEMBL43570)
Show SMILES COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c2[nH]c(nc12)C(F)(F)F
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Celltech R&D

Curated by ChEMBL




Bioorg Med Chem Lett 12: 1613-5 (2002)

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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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
cAMP-specific 3',5'-cyclic phosphodiesterase 4C


(Rattus norvegicus)
BDBM14361
PNG
((R,S)-Rolipram | 4-(3-cyclopentyloxy-4-methoxy-phe...)
Show SMILES COc1ccc(cc1OC1CCCC1)C1CNC(=O)C1
Show InChI InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)
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Celltech R& D

Curated by ChEMBL




Bioorg Med Chem Lett 12: 509-12 (2002)

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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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
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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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
cAMP-specific 3',5'-cyclic phosphodiesterase 4C


(Rattus norvegicus)
BDBM14361
PNG
((R,S)-Rolipram | 4-(3-cyclopentyloxy-4-methoxy-phe...)
Show SMILES COc1ccc(cc1OC1CCCC1)C1CNC(=O)C1
Show InChI InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)
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Celltech-Chiroscience Ltd

Curated by ChEMBL




Bioorg Med Chem Lett 10: 2137-40 (2000)

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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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
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50219018
PNG
(CHEMBL148584)
Show SMILES COc1ncc(C(=O)Nc2c(Cl)c[n+]([O-])cc2Cl)c2cc(oc12)C1CCOC1
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n/an/a 23n/an/an/an/an/an/a



Celltech R& D

Curated by ChEMBL




Bioorg Med Chem Lett 12: 509-12 (2002)

More data for this
Ligand-Target Pair
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