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Compile Data Set for Download or QSAR

Found 1575 hits with Last Name = 'robins' and Initial = 'e'   
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
Caspase-3


(Homo sapiens (Human))
BDBM50133876
PNG
((S)-3-{(S)-3-Methyl-2-[2-(naphthalen-1-yloxy)-acet...)
Show SMILES CC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)COc1cccc2ccccc12
Show InChI InChI=1S/C32H32N2O7/c1-20(2)31(34-29(36)19-41-28-16-8-12-22-10-4-6-14-24(22)28)32(39)33-25(17-30(37)38)26(35)18-40-27-15-7-11-21-9-3-5-13-23(21)27/h3-16,20,25,31H,17-19H2,1-2H3,(H,33,39)(H,34,36)(H,37,38)/t25-,31-/m0/s1
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7.10n/an/an/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound was tested against caspase-3 (Csp-3)


Bioorg Med Chem Lett 13: 3623-6 (2003)


BindingDB Entry DOI: 10.7270/Q21835WJ
More data for this
Ligand-Target Pair
Caspase-1


(Mus musculus)
BDBM50133876
PNG
((S)-3-{(S)-3-Methyl-2-[2-(naphthalen-1-yloxy)-acet...)
Show SMILES CC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)COc1cccc2ccccc12
Show InChI InChI=1S/C32H32N2O7/c1-20(2)31(34-29(36)19-41-28-16-8-12-22-10-4-6-14-24(22)28)32(39)33-25(17-30(37)38)26(35)18-40-27-15-7-11-21-9-3-5-13-23(21)27/h3-16,20,25,31H,17-19H2,1-2H3,(H,33,39)(H,34,36)(H,37,38)/t25-,31-/m0/s1
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70n/an/an/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound was tested against Murine caspase-1 (mCsp-1)


Bioorg Med Chem Lett 13: 3623-6 (2003)


BindingDB Entry DOI: 10.7270/Q21835WJ
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50133889
PNG
((S)-3-{(S)-3-Methyl-2-[2-(naphthalen-1-yloxy)-acet...)
Show SMILES CC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)COc1ccc2ccccc2c1
Show InChI InChI=1S/C32H32N2O7/c1-20(2)31(34-29(36)19-41-28-13-7-11-22-9-5-6-12-25(22)28)32(39)33-26(17-30(37)38)27(35)18-40-24-15-14-21-8-3-4-10-23(21)16-24/h3-16,20,26,31H,17-19H2,1-2H3,(H,33,39)(H,34,36)(H,37,38)/t26-,31-/m0/s1
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90n/an/an/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound was tested against caspase-3 (Csp-3)


Bioorg Med Chem Lett 13: 3623-6 (2003)


BindingDB Entry DOI: 10.7270/Q21835WJ
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50133879
PNG
((S)-5-(Biphenyl-4-yloxy)-3-{(S)-3-methyl-2-[2-(nap...)
Show SMILES CC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)COc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C34H34N2O7/c1-22(2)33(36-31(38)21-43-30-14-8-12-25-11-6-7-13-27(25)30)34(41)35-28(19-32(39)40)29(37)20-42-26-17-15-24(16-18-26)23-9-4-3-5-10-23/h3-18,22,28,33H,19-21H2,1-2H3,(H,35,41)(H,36,38)(H,39,40)/t28-,33-/m0/s1
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100n/an/an/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound was tested against caspase-3 (Csp-3)


Bioorg Med Chem Lett 13: 3623-6 (2003)


BindingDB Entry DOI: 10.7270/Q21835WJ
More data for this
Ligand-Target Pair
Adrenergic receptor alpha-2


(RAT-NEONATAL RAT-Rattus norvegicus (rat))
BDBM50086502
PNG
(2-BFi | 2-Benzofuran-2-yl-4,5-dihydro-1H-imidazole...)
Show SMILES C1CN=C(N1)c1cc2ccccc2o1 |c:2|
Show InChI InChI=1S/C11H10N2O/c1-2-4-9-8(3-1)7-10(14-9)11-12-5-6-13-11/h1-4,7H,5-6H2,(H,12,13)
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1.90E+3n/an/an/an/an/an/an/an/a



University of Bristol

Curated by ChEMBL




Bioorg Med Chem Lett 10: 605-7 (2000)


BindingDB Entry DOI: 10.7270/Q2PR7V63
More data for this
Ligand-Target Pair
Caspase-1


(Mus musculus)
BDBM50133879
PNG
((S)-5-(Biphenyl-4-yloxy)-3-{(S)-3-methyl-2-[2-(nap...)
Show SMILES CC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)COc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C34H34N2O7/c1-22(2)33(36-31(38)21-43-30-14-8-12-25-11-6-7-13-27(25)30)34(41)35-28(19-32(39)40)29(37)20-42-26-17-15-24(16-18-26)23-9-4-3-5-10-23/h3-18,22,28,33H,19-21H2,1-2H3,(H,35,41)(H,36,38)(H,39,40)/t28-,33-/m0/s1
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2.68E+3n/an/an/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound was tested against Murine caspase-1 (mCsp-1)


Bioorg Med Chem Lett 13: 3623-6 (2003)


BindingDB Entry DOI: 10.7270/Q21835WJ
More data for this
Ligand-Target Pair
Caspase-1


(Mus musculus)
BDBM50133889
PNG
((S)-3-{(S)-3-Methyl-2-[2-(naphthalen-1-yloxy)-acet...)
Show SMILES CC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)COc1ccc2ccccc2c1
Show InChI InChI=1S/C32H32N2O7/c1-20(2)31(34-29(36)19-41-28-13-7-11-22-9-5-6-12-25(22)28)32(39)33-26(17-30(37)38)27(35)18-40-24-15-14-21-8-3-4-10-23(21)16-24/h3-16,20,26,31H,17-19H2,1-2H3,(H,33,39)(H,34,36)(H,37,38)/t26-,31-/m0/s1
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3.17E+3n/an/an/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound was tested against Murine caspase-1 (mCsp-1)


Bioorg Med Chem Lett 13: 3623-6 (2003)


BindingDB Entry DOI: 10.7270/Q21835WJ
More data for this
Ligand-Target Pair
Adrenergic receptor alpha-2


(RAT-NEONATAL RAT-Rattus norvegicus (rat))
BDBM50086503
PNG
(2-(5-Thiocyanato-benzofuran-2-yl)-4,5-dihydro-1H-i...)
Show SMILES N#CSc1ccc2oc(cc2c1)C1=NCCN1 |t:14|
Show InChI InChI=1S/C12H9N3OS/c13-7-17-9-1-2-10-8(5-9)6-11(16-10)12-14-3-4-15-12/h1-2,5-6H,3-4H2,(H,14,15)
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1.63E+4n/an/an/an/an/an/an/an/a



University of Bristol

Curated by ChEMBL




Bioorg Med Chem Lett 10: 605-7 (2000)


BindingDB Entry DOI: 10.7270/Q2PR7V63
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50326519
PNG
((E)-N-(4-(3-chloro-4-fluorophenylamino)-3-cyano-7-...)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CNCC#C
Show InChI InChI=1S/C25H21ClFN5O2/c1-3-9-29-10-5-6-24(33)32-22-12-18-21(13-23(22)34-4-2)30-15-16(14-28)25(18)31-17-7-8-20(27)19(26)11-17/h1,5-8,11-13,15,29H,4,9-10H2,2H3,(H,30,31)(H,32,33)/b6-5+
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n/an/a 0.0300n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem 18: 6634-45 (2010)


Article DOI: 10.1016/j.bmc.2010.08.004
BindingDB Entry DOI: 10.7270/Q25H7GG2
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50415240
PNG
(CHEMBL595737)
Show SMILES Cc1cc(cc2C(Nc3cncc(Cl)c3)C(=NNc12)C(N)=O)S(C)(=O)=O |c:16|
Show InChI InChI=1S/C16H16ClN5O3S/c1-8-3-11(26(2,24)25)5-12-13(8)21-22-15(16(18)23)14(12)20-10-4-9(17)6-19-7-10/h3-7,14,20-21H,1-2H3,(H2,18,23)
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n/an/a 0.0794n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PDE4B catalytic domain by scintillation proximity assay


Bioorg Med Chem Lett 20: 137-40 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.010
BindingDB Entry DOI: 10.7270/Q2RJ4KPG
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PIM


(Homo sapiens (Human))
BDBM104202
PNG
(US8575145, 79)
Show SMILES FC1(COc2cccc3ccc(nc23)-c2nnc3ccc(cn23)C2CC2)CCNCC1
Show InChI InChI=1S/C24H24FN5O/c25-24(10-12-26-13-11-24)15-31-20-3-1-2-17-6-8-19(27-22(17)20)23-29-28-21-9-7-18(14-30(21)23)16-4-5-16/h1-3,6-9,14,16,26H,4-5,10-13,15H2
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n/an/a 0.200n/an/an/an/a7.422



Array BioPharma Inc.

US Patent


Assay Description
The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled pe...


US Patent US8575145 (2013)


BindingDB Entry DOI: 10.7270/Q2M90797
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM31090
PNG
((E)-N-[4-(3-chloro-4-fluoro-anilino)-3-cyano-7-eth...)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CN(C)C
Show InChI InChI=1S/C24H23ClFN5O2/c1-4-33-22-12-20-17(11-21(22)30-23(32)6-5-9-31(2)3)24(15(13-27)14-28-20)29-16-7-8-19(26)18(25)10-16/h5-8,10-12,14H,4,9H2,1-3H3,(H,28,29)(H,30,32)/b6-5+
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n/an/a 0.240n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem 18: 6634-45 (2010)


Article DOI: 10.1016/j.bmc.2010.08.004
BindingDB Entry DOI: 10.7270/Q25H7GG2
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50326514
PNG
((E)-4-(Methylamino)-but-2-enoic acid [4-(3-chloro-...)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CNC
Show InChI InChI=1S/C23H21ClFN5O2/c1-3-32-21-11-19-16(10-20(21)30-22(31)5-4-8-27-2)23(14(12-26)13-28-19)29-15-6-7-18(25)17(24)9-15/h4-7,9-11,13,27H,3,8H2,1-2H3,(H,28,29)(H,30,31)/b5-4+
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n/an/a 0.25n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem 18: 6634-45 (2010)


Article DOI: 10.1016/j.bmc.2010.08.004
BindingDB Entry DOI: 10.7270/Q25H7GG2
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50326513
PNG
((E)-4-Methylamino-but-2-enoicacid[4-(3-chloro-4-fl...)
Show SMILES CNC\C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)c(cnc2cc1OCCF)C#N
Show InChI InChI=1S/C23H20ClF2N5O2/c1-28-7-2-3-22(32)31-20-10-16-19(11-21(20)33-8-6-25)29-13-14(12-27)23(16)30-15-4-5-18(26)17(24)9-15/h2-5,9-11,13,28H,6-8H2,1H3,(H,29,30)(H,31,32)/b3-2+
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n/an/a 0.290n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem 18: 6634-45 (2010)


Article DOI: 10.1016/j.bmc.2010.08.004
BindingDB Entry DOI: 10.7270/Q25H7GG2
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50415241
PNG
(CHEMBL595549)
Show SMILES CCn1nccc1NC1C(=NNc2c(C)cc(cc12)S(=O)(=O)CC)C(N)=O |c:10|
Show InChI InChI=1S/C17H22N6O3S/c1-4-23-13(6-7-19-23)20-15-12-9-11(27(25,26)5-2)8-10(3)14(12)21-22-16(15)17(18)24/h6-9,15,20-21H,4-5H2,1-3H3,(H2,18,24)
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n/an/a 0.316n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PDE4B catalytic domain by scintillation proximity assay


Bioorg Med Chem Lett 20: 137-40 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.010
BindingDB Entry DOI: 10.7270/Q2RJ4KPG
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PIM


(Homo sapiens (Human))
BDBM104213
PNG
(US8575145, 120 | US8575145, 121 | US8575145, 150 |...)
Show SMILES FC1CCNCCC1Oc1cc(F)cc2ccc(nc12)-c1nnc2ccccn12
Show InChI InChI=1S/C21H19F2N5O/c22-14-11-13-4-5-16(21-27-26-19-3-1-2-10-28(19)21)25-20(13)18(12-14)29-17-7-9-24-8-6-15(17)23/h1-5,10-12,15,17,24H,6-9H2
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n/an/a 0.400n/an/an/an/a7.422



Array BioPharma Inc.

US Patent


Assay Description
The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled pe...


US Patent US8575145 (2013)


BindingDB Entry DOI: 10.7270/Q2M90797
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PIM


(Homo sapiens (Human))
BDBM104204
PNG
(US8575145, 81)
Show SMILES FC1(COc2cccc3ccc(nc23)-c2nnc3ccc(cn23)-c2ccccc2)CCNCC1
Show InChI InChI=1S/C27H24FN5O/c28-27(13-15-29-16-14-27)18-34-23-8-4-7-20-9-11-22(30-25(20)23)26-32-31-24-12-10-21(17-33(24)26)19-5-2-1-3-6-19/h1-12,17,29H,13-16,18H2
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n/an/a 0.450n/an/an/an/a7.422



Array BioPharma Inc.

US Patent


Assay Description
The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled pe...


US Patent US8575145 (2013)


BindingDB Entry DOI: 10.7270/Q2M90797
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-2


(Homo sapiens (Human))
BDBM41535
PNG
(US8575145, 106 | US8575145, 66)
Show SMILES FC1(COc2cccc3ccc(nc23)-c2nnc3ccccn23)CCNCC1
Show InChI InChI=1S/C21H26N6O5/c1-5-31-18-8-7-15(9-19(18)32-6-2)12-25-13-16(10-22-25)24-20(28)21(3,4)26-14-17(11-23-26)27(29)30/h7-11,13-14H,5-6,12H2,1-4H3,(H,24,28)
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n/an/a 0.5n/an/an/an/an/an/a



Array BioPharma Inc.

US Patent


Assay Description
The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled pe...


US Patent US8575145 (2013)


BindingDB Entry DOI: 10.7270/Q2M90797
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PIM


(Homo sapiens (Human))
BDBM104229
PNG
(US8575145, 106)
Show SMILES Fc1cc(OCC2(F)CCNCC2)c2nc(ccc2c1)-c1nnc2ccccn12
Show InChI InChI=1S/C21H19F2N5O/c22-15-11-14-4-5-16(20-27-26-18-3-1-2-10-28(18)20)25-19(14)17(12-15)29-13-21(23)6-8-24-9-7-21/h1-5,10-12,24H,6-9,13H2
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n/an/a 0.5n/an/an/an/a7.422



Array BioPharma Inc.

US Patent


Assay Description
The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled pe...


US Patent US8575145 (2013)


BindingDB Entry DOI: 10.7270/Q2M90797
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50415243
PNG
(CHEMBL605095)
Show SMILES CC(C)(C)S(=O)(=O)c1ccc2NN=C(C(Nc3cncc(F)c3)c2c1)C(N)=O |c:12|
Show InChI InChI=1S/C18H20FN5O3S/c1-18(2,3)28(26,27)12-4-5-14-13(7-12)15(16(17(20)25)24-23-14)22-11-6-10(19)8-21-9-11/h4-9,15,22-23H,1-3H3,(H2,20,25)
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n/an/a 0.501n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PDE4B catalytic domain by scintillation proximity assay


Bioorg Med Chem Lett 20: 137-40 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.010
BindingDB Entry DOI: 10.7270/Q2RJ4KPG
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PIM


(Homo sapiens (Human))
BDBM104162
PNG
(US8575145, 39)
Show SMILES CC(C)(CN)COc1cc(F)cc2ccc(nc12)-c1nnc2ccccn12
Show InChI InChI=1S/C20H20FN5O/c1-20(2,11-22)12-27-16-10-14(21)9-13-6-7-15(23-18(13)16)19-25-24-17-5-3-4-8-26(17)19/h3-10H,11-12,22H2,1-2H3
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n/an/a 0.550n/an/an/an/a7.422



Array BioPharma Inc.

US Patent


Assay Description
The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled pe...


US Patent US8575145 (2013)


BindingDB Entry DOI: 10.7270/Q2M90797
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50326517
PNG
((E)-4-[(4-Fluorobenzyl)methylamino]-but-2-enoic ac...)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CN(C)Cc1ccc(F)cc1
Show InChI InChI=1S/C30H26ClF2N5O2/c1-3-40-28-15-26-23(30(20(16-34)17-35-26)36-22-10-11-25(33)24(31)13-22)14-27(28)37-29(39)5-4-12-38(2)18-19-6-8-21(32)9-7-19/h4-11,13-15,17H,3,12,18H2,1-2H3,(H,35,36)(H,37,39)/b5-4+
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n/an/a 0.570n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem 18: 6634-45 (2010)


Article DOI: 10.1016/j.bmc.2010.08.004
BindingDB Entry DOI: 10.7270/Q25H7GG2
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50415244
PNG
(CHEMBL595054)
Show SMILES CS(=O)(=O)c1cc(F)c2NN=C(C(Nc3cncc(F)c3)c2c1)C(N)=O |c:10|
Show InChI InChI=1S/C15H13F2N5O3S/c1-26(24,25)9-3-10-12(11(17)4-9)21-22-14(15(18)23)13(10)20-8-2-7(16)5-19-6-8/h2-6,13,20-21H,1H3,(H2,18,23)
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n/an/a 0.631n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PDE4B catalytic domain by scintillation proximity assay


Bioorg Med Chem Lett 20: 137-40 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.010
BindingDB Entry DOI: 10.7270/Q2RJ4KPG
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PIM


(Homo sapiens (Human))
BDBM104187
PNG
(US8575145, 64)
Show SMILES CC(C)(CN)COc1cccc2ccc(nc12)-c1nnc2ccc(cn12)C1CC1
Show InChI InChI=1S/C23H25N5O/c1-23(2,13-24)14-29-19-5-3-4-16-8-10-18(25-21(16)19)22-27-26-20-11-9-17(12-28(20)22)15-6-7-15/h3-5,8-12,15H,6-7,13-14,24H2,1-2H3
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n/an/a 0.640n/an/an/an/a7.422



Array BioPharma Inc.

US Patent


Assay Description
The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled pe...


US Patent US8575145 (2013)


BindingDB Entry DOI: 10.7270/Q2M90797
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PIM


(Homo sapiens (Human))
BDBM104186
PNG
(US8575145, 63)
Show SMILES CC(C)(CN)COc1cccc2ccc(nc12)-c1nnc2ccc(Br)cn12
Show InChI InChI=1S/C20H20BrN5O/c1-20(2,11-22)12-27-16-5-3-4-13-6-8-15(23-18(13)16)19-25-24-17-9-7-14(21)10-26(17)19/h3-10H,11-12,22H2,1-2H3
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Array BioPharma Inc.

US Patent


Assay Description
The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled pe...


US Patent US8575145 (2013)


BindingDB Entry DOI: 10.7270/Q2M90797
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PIM


(Homo sapiens (Human))
BDBM104140
PNG
(US8575145, 17)
Show SMILES NC1CCC(CC1)Oc1cccc2ccc(nc12)-c1nnc2ccccn12 |(7.59,3.85,;6.26,3.08,;6.26,1.54,;4.93,.77,;3.6,1.54,;3.6,3.08,;4.93,3.85,;2.27,.77,;2.27,-.77,;3.61,-1.54,;3.61,-3.08,;2.27,-3.85,;.94,-3.08,;-.4,-3.85,;-1.73,-3.08,;-1.73,-1.54,;-.4,-.77,;.94,-1.54,;-3.06,-.77,;-3.06,.77,;-4.53,1.25,;-5.43,0,;-6.96,-.16,;-7.59,-1.56,;-6.69,-2.81,;-5.15,-2.65,;-4.53,-1.24,)|
Show InChI InChI=1S/C21H21N5O/c22-15-8-10-16(11-9-15)27-18-5-3-4-14-7-12-17(23-20(14)18)21-25-24-19-6-1-2-13-26(19)21/h1-7,12-13,15-16H,8-11,22H2
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Array BioPharma Inc.

US Patent


Assay Description
The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled pe...


US Patent US8575145 (2013)


BindingDB Entry DOI: 10.7270/Q2M90797
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PIM


(Homo sapiens (Human))
BDBM104169
PNG
(US8575145, 46/47/48/49/50 | US8575145, 77 | US8575...)
Show SMILES FC1CCNCCC1Oc1cccc2ccc(nc12)-c1nnc2ccccn12
Show InChI InChI=1S/C21H20FN5O/c22-15-9-11-23-12-10-17(15)28-18-5-3-4-14-7-8-16(24-20(14)18)21-26-25-19-6-1-2-13-27(19)21/h1-8,13,15,17,23H,9-12H2
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Array BioPharma Inc.

US Patent


Assay Description
The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled pe...


US Patent US8575145 (2013)


BindingDB Entry DOI: 10.7270/Q2M90797
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PIM


(Homo sapiens (Human))
BDBM104142
PNG
(US8575145, 19)
Show SMILES CC(C)(CO)COc1cccc2ccc(nc12)-c1nnc2cc(CN)ccn12
Show InChI InChI=1S/C21H23N5O2/c1-21(2,12-27)13-28-17-5-3-4-15-6-7-16(23-19(15)17)20-25-24-18-10-14(11-22)8-9-26(18)20/h3-10,27H,11-13,22H2,1-2H3
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Array BioPharma Inc.

US Patent


Assay Description
The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled pe...


US Patent US8575145 (2013)


BindingDB Entry DOI: 10.7270/Q2M90797
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PIM


(Homo sapiens (Human))
BDBM104237
PNG
(US8575145, 114)
Show SMILES COC1(COc2cc(F)cc3ccc(nc23)-c2nnc3ccccn23)CCCNCC1
Show InChI InChI=1S/C23H24FN5O2/c1-30-23(8-4-10-25-11-9-23)15-31-19-14-17(24)13-16-6-7-18(26-21(16)19)22-28-27-20-5-2-3-12-29(20)22/h2-3,5-7,12-14,25H,4,8-11,15H2,1H3
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Array BioPharma Inc.

US Patent


Assay Description
The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled pe...


US Patent US8575145 (2013)


BindingDB Entry DOI: 10.7270/Q2M90797
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PIM


(Homo sapiens (Human))
BDBM104221
PNG
(US8575145, 98)
Show SMILES FC1CCNCCC1Oc1cccc2ccc(nc12)-c1nnc2ccc(cn12)C1CC1
Show InChI InChI=1S/C24H24FN5O/c25-18-10-12-26-13-11-20(18)31-21-3-1-2-16-6-8-19(27-23(16)21)24-29-28-22-9-7-17(14-30(22)24)15-4-5-15/h1-3,6-9,14-15,18,20,26H,4-5,10-13H2
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Array BioPharma Inc.

US Patent


Assay Description
The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled pe...


US Patent US8575145 (2013)


BindingDB Entry DOI: 10.7270/Q2M90797
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PIM


(Homo sapiens (Human))
BDBM104165
PNG
(US8575145, 42)
Show SMILES N[C@H]1CCC(CC1)Oc1cccc2ccc(nc12)-c1nnc2ccccn12 |r,wU:1.0,(7.59,3.85,;6.26,3.08,;6.26,1.54,;4.93,.77,;3.6,1.54,;3.6,3.08,;4.93,3.85,;2.27,.77,;2.27,-.77,;3.61,-1.54,;3.61,-3.08,;2.27,-3.85,;.94,-3.08,;-.4,-3.85,;-1.73,-3.08,;-1.73,-1.54,;-.4,-.77,;.94,-1.54,;-3.06,-.77,;-3.06,.77,;-4.53,1.25,;-5.43,0,;-6.96,-.16,;-7.59,-1.56,;-6.69,-2.81,;-5.15,-2.65,;-4.53,-1.24,)|
Show InChI InChI=1S/C21H21N5O/c22-15-8-10-16(11-9-15)27-18-5-3-4-14-7-12-17(23-20(14)18)21-25-24-19-6-1-2-13-26(19)21/h1-7,12-13,15-16H,8-11,22H2/t15-,16?
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Array BioPharma Inc.

US Patent


Assay Description
The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled pe...


US Patent US8575145 (2013)


BindingDB Entry DOI: 10.7270/Q2M90797
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PIM


(Homo sapiens (Human))
BDBM104193
PNG
(US8575145, 70)
Show SMILES CC(C)C1(COc2cccc3ccc(nc23)-c2nnc3ccccn23)CCNCC1
Show InChI InChI=1S/C24H27N5O/c1-17(2)24(11-13-25-14-12-24)16-30-20-7-5-6-18-9-10-19(26-22(18)20)23-28-27-21-8-3-4-15-29(21)23/h3-10,15,17,25H,11-14,16H2,1-2H3
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Array BioPharma Inc.

US Patent


Assay Description
The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled pe...


US Patent US8575145 (2013)


BindingDB Entry DOI: 10.7270/Q2M90797
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50415242
PNG
(CHEMBL595745)
Show SMILES CS(=O)(=O)c1ccc2NN=C(C(Nc3cncc(Cl)c3)c2c1)C(N)=O |c:9|
Show InChI InChI=1S/C15H14ClN5O3S/c1-25(23,24)10-2-3-12-11(5-10)13(14(15(17)22)21-20-12)19-9-4-8(16)6-18-7-9/h2-7,13,19-20H,1H3,(H2,17,22)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PDE4B catalytic domain by scintillation proximity assay


Bioorg Med Chem Lett 20: 137-40 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.010
BindingDB Entry DOI: 10.7270/Q2RJ4KPG
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PIM


(Homo sapiens (Human))
BDBM104188
PNG
(US8575145, 65)
Show SMILES CC(C)(CN)COc1cccc2ccc(nc12)-c1nnc2ccc(cn12)-c1ccccc1
Show InChI InChI=1S/C26H25N5O/c1-26(2,16-27)17-32-22-10-6-9-19-11-13-21(28-24(19)22)25-30-29-23-14-12-20(15-31(23)25)18-7-4-3-5-8-18/h3-15H,16-17,27H2,1-2H3
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Array BioPharma Inc.

US Patent


Assay Description
The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled pe...


US Patent US8575145 (2013)


BindingDB Entry DOI: 10.7270/Q2M90797
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50326518
PNG
((E)-4-[(2-Fluoroethyl)methylamino]-but-2-enoic aci...)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CN(C)CCF
Show InChI InChI=1S/C25H24ClF2N5O2/c1-3-35-23-13-21-18(12-22(23)32-24(34)5-4-9-33(2)10-8-27)25(16(14-29)15-30-21)31-17-6-7-20(28)19(26)11-17/h4-7,11-13,15H,3,8-10H2,1-2H3,(H,30,31)(H,32,34)/b5-4+
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Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem 18: 6634-45 (2010)


Article DOI: 10.1016/j.bmc.2010.08.004
BindingDB Entry DOI: 10.7270/Q25H7GG2
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PIM


(Homo sapiens (Human))
BDBM41535
PNG
(US8575145, 106 | US8575145, 66)
Show SMILES FC1(COc2cccc3ccc(nc23)-c2nnc3ccccn23)CCNCC1
Show InChI InChI=1S/C21H26N6O5/c1-5-31-18-8-7-15(9-19(18)32-6-2)12-25-13-16(10-22-25)24-20(28)21(3,4)26-14-17(11-23-26)27(29)30/h7-11,13-14H,5-6,12H2,1-4H3,(H,24,28)
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Array BioPharma Inc.

US Patent


Assay Description
The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled pe...


US Patent US8575145 (2013)


BindingDB Entry DOI: 10.7270/Q2M90797
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PIM


(Homo sapiens (Human))
BDBM104147
PNG
(US8575145, 24)
Show SMILES CC(C)(CO)COc1cccc2ccc(nc12)-c1nnc2ccccn12
Show InChI InChI=1S/C20H20N4O2/c1-20(2,12-25)13-26-16-7-5-6-14-9-10-15(21-18(14)16)19-23-22-17-8-3-4-11-24(17)19/h3-11,25H,12-13H2,1-2H3
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Array BioPharma Inc.

US Patent


Assay Description
The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled pe...


US Patent US8575145 (2013)


BindingDB Entry DOI: 10.7270/Q2M90797
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PIM


(Homo sapiens (Human))
BDBM104213
PNG
(US8575145, 120 | US8575145, 121 | US8575145, 150 |...)
Show SMILES FC1CCNCCC1Oc1cc(F)cc2ccc(nc12)-c1nnc2ccccn12
Show InChI InChI=1S/C21H19F2N5O/c22-14-11-13-4-5-16(21-27-26-19-3-1-2-10-28(19)21)25-20(13)18(12-14)29-17-7-9-24-8-6-15(17)23/h1-5,10-12,15,17,24H,6-9H2
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Array BioPharma Inc.

US Patent


Assay Description
The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled pe...


US Patent US8575145 (2013)


BindingDB Entry DOI: 10.7270/Q2M90797
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM3303
PNG
(4-Anilinoquinazoline deriv. 54 | 4-N-(3-bromopheny...)
Show SMILES Nc1cc2ncnc(Nc3cccc(Br)c3)c2cc1N
Show InChI InChI=1S/C14H12BrN5/c15-8-2-1-3-9(4-8)20-14-10-5-11(16)12(17)6-13(10)18-7-19-14/h1-7H,16-17H2,(H,18,19,20)
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n/an/a 0.810n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem 18: 6634-45 (2010)


Article DOI: 10.1016/j.bmc.2010.08.004
BindingDB Entry DOI: 10.7270/Q25H7GG2
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PIM-3


(Rattus norvegicus (Rat))
BDBM104213
PNG
(US8575145, 120 | US8575145, 121 | US8575145, 150 |...)
Show SMILES FC1CCNCCC1Oc1cc(F)cc2ccc(nc12)-c1nnc2ccccn12
Show InChI InChI=1S/C21H19F2N5O/c22-14-11-13-4-5-16(21-27-26-19-3-1-2-10-28(19)21)25-20(13)18(12-14)29-17-7-9-24-8-6-15(17)23/h1-5,10-12,15,17,24H,6-9H2
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n/an/a 0.900n/an/an/an/a7.422



Array BioPharma Inc.

US Patent


Assay Description
The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled pe...


US Patent US8575145 (2013)


BindingDB Entry DOI: 10.7270/Q2M90797
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PIM


(Homo sapiens (Human))
BDBM104246
PNG
(US8575145, 123)
Show SMILES Cc1ccn2c(nnc2c1)-c1ccc2cccc(OCC(C)(C)CN)c2n1
Show InChI InChI=1S/C21H23N5O/c1-14-9-10-26-18(11-14)24-25-20(26)16-8-7-15-5-4-6-17(19(15)23-16)27-13-21(2,3)12-22/h4-11H,12-13,22H2,1-3H3
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n/an/a 0.900n/an/an/an/a7.422



Array BioPharma Inc.

US Patent


Assay Description
The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled pe...


US Patent US8575145 (2013)


BindingDB Entry DOI: 10.7270/Q2M90797
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PIM


(Homo sapiens (Human))
BDBM104169
PNG
(US8575145, 46/47/48/49/50 | US8575145, 77 | US8575...)
Show SMILES FC1CCNCCC1Oc1cccc2ccc(nc12)-c1nnc2ccccn12
Show InChI InChI=1S/C21H20FN5O/c22-15-9-11-23-12-10-17(15)28-18-5-3-4-14-7-8-16(24-20(14)18)21-26-25-19-6-1-2-13-27(19)21/h1-8,13,15,17,23H,9-12H2
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n/an/a 0.920n/an/an/an/a7.422



Array BioPharma Inc.

US Patent


Assay Description
The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled pe...


US Patent US8575145 (2013)


BindingDB Entry DOI: 10.7270/Q2M90797
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PIM


(Homo sapiens (Human))
BDBM104190
PNG
(US8575145, 67)
Show SMILES CC1(COc2cccc3ccc(nc23)-c2nnc3ccccn23)CCNCC1
Show InChI InChI=1S/C22H23N5O/c1-22(10-12-23-13-11-22)15-28-18-6-4-5-16-8-9-17(24-20(16)18)21-26-25-19-7-2-3-14-27(19)21/h2-9,14,23H,10-13,15H2,1H3
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n/an/a 0.950n/an/an/an/a7.422



Array BioPharma Inc.

US Patent


Assay Description
The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled pe...


US Patent US8575145 (2013)


BindingDB Entry DOI: 10.7270/Q2M90797
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PIM


(Homo sapiens (Human))
BDBM104196
PNG
(US8575145, 73)
Show SMILES COC1(COc2cccc3ccc(nc23)-c2nnc3ccccn23)CCNCC1
Show InChI InChI=1S/C22H23N5O2/c1-28-22(10-12-23-13-11-22)15-29-18-6-4-5-16-8-9-17(24-20(16)18)21-26-25-19-7-2-3-14-27(19)21/h2-9,14,23H,10-13,15H2,1H3
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n/an/a 0.960n/an/an/an/a7.422



Array BioPharma Inc.

US Patent


Assay Description
The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled pe...


US Patent US8575145 (2013)


BindingDB Entry DOI: 10.7270/Q2M90797
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PIM


(Homo sapiens (Human))
BDBM104169
PNG
(US8575145, 46/47/48/49/50 | US8575145, 77 | US8575...)
Show SMILES FC1CCNCCC1Oc1cccc2ccc(nc12)-c1nnc2ccccn12
Show InChI InChI=1S/C21H20FN5O/c22-15-9-11-23-12-10-17(15)28-18-5-3-4-14-7-8-16(24-20(14)18)21-26-25-19-6-1-2-13-27(19)21/h1-8,13,15,17,23H,9-12H2
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n/an/a 1n/an/an/an/a7.422



Array BioPharma Inc.

US Patent


Assay Description
The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled pe...


US Patent US8575145 (2013)


BindingDB Entry DOI: 10.7270/Q2M90797
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PIM


(Homo sapiens (Human))
BDBM104139
PNG
(US8575145, 16)
Show SMILES C(Oc1cccc2ccc(nc12)-c1nnc2ccccn12)C1CCCNC1
Show InChI InChI=1S/C21H21N5O/c1-2-12-26-19(8-1)24-25-21(26)17-10-9-16-6-3-7-18(20(16)23-17)27-14-15-5-4-11-22-13-15/h1-3,6-10,12,15,22H,4-5,11,13-14H2
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n/an/a 1n/an/an/an/a7.422



Array BioPharma Inc.

US Patent


Assay Description
The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled pe...


US Patent US8575145 (2013)


BindingDB Entry DOI: 10.7270/Q2M90797
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Mus musculus (mouse))
BDBM50446319
PNG
(CHEMBL3109343)
Show SMILES COCCOc1ccn2c(cnc2c1)-c1ccc2cccc(OCC3(F)CCNCC3)c2n1
Show InChI InChI=1S/C25H27FN4O3/c1-31-13-14-32-19-7-12-30-21(16-28-23(30)15-19)20-6-5-18-3-2-4-22(24(18)29-20)33-17-25(26)8-10-27-11-9-25/h2-7,12,15-16,27H,8-11,13-14,17H2,1H3
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n/an/a 1n/an/an/an/an/an/a



Array BioPharma

Curated by ChEMBL


Assay Description
Inhibition of PDGF-induced PDGFRbeta phosphorylation in mouse NIH3T3 cells incubated for 1 hr prior to PDGF induction measured after 15 mins by fluor...


ACS Med Chem Lett 5: 78-83 (2014)


Article DOI: 10.1021/ml4003953
BindingDB Entry DOI: 10.7270/Q23N24VQ
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50415245
PNG
(CHEMBL593894)
Show SMILES Cc1cc(cc2c(Nc3cccc(c3)C#N)c(C(N)=O)c(=O)[nH]c12)S(C)(=O)=O
Show InChI InChI=1S/C19H16N4O4S/c1-10-6-13(28(2,26)27)8-14-16(10)23-19(25)15(18(21)24)17(14)22-12-5-3-4-11(7-12)9-20/h3-8H,1-2H3,(H2,21,24)(H2,22,23,25)
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n/an/a 1n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PDE4B catalytic domain by scintillation proximity assay


Bioorg Med Chem Lett 20: 137-40 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.010
BindingDB Entry DOI: 10.7270/Q2RJ4KPG
More data for this
Ligand-Target Pair
RNA polymerase (NS5B)


(Hepatitis C virus (HCV))
BDBM50300504
PNG
(CHEMBL574455 | N-({3-[(5S)-5-tert-butyl-1-[(4-fluo...)
Show SMILES CN(Cc1cccc2C(NS(=O)(=O)c12)=C1C(=O)[C@@H](N(Cc2ccc(F)cc2)C1=O)C(C)(C)C)S(N)(=O)=O |r,w:14.16|
Show InChI InChI=1S/C24H27FN4O6S2/c1-24(2,3)22-20(30)18(23(31)29(22)12-14-8-10-16(25)11-9-14)19-17-7-5-6-15(13-28(4)37(26,34)35)21(17)36(32,33)27-19/h5-11,22,27H,12-13H2,1-4H3,(H2,26,34,35)/t22-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of HSV1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product


Bioorg Med Chem Lett 19: 5652-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.022
BindingDB Entry DOI: 10.7270/Q2N016K0
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PIM


(Homo sapiens (Human))
BDBM104215
PNG
(US8575145, 152 | US8575145, 92 | US8575145, 92/122)
Show SMILES Cc1ccn2c(nnc2c1)-c1ccc2cccc(OC3CCNCCC3F)c2n1
Show InChI InChI=1S/C22H22FN5O/c1-14-9-12-28-20(13-14)26-27-22(28)17-6-5-15-3-2-4-19(21(15)25-17)29-18-8-11-24-10-7-16(18)23/h2-6,9,12-13,16,18,24H,7-8,10-11H2,1H3
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n/an/a 1n/an/an/an/a7.422



Array BioPharma Inc.

US Patent


Assay Description
The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled pe...


US Patent US8575145 (2013)


BindingDB Entry DOI: 10.7270/Q2M90797
More data for this
Ligand-Target Pair
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