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Compile Data Set for Download or QSAR

Found 179 hits with Last Name = 'wovkulich' and Initial = 'p'   
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
SYK RPA purified, truncated construct of Spleen Tyrosine Kinase aa 360-635


(Homo sapiens (Human))
BDBM227529
PNG
(US9334278, I-18)
Show SMILES Cc1cc(Nc2cnc3[nH]cc(C(=O)NC(C)(C)C)c3n2)sn1
Show InChI InChI=1S/C15H18N6OS/c1-8-5-11(23-21-8)18-10-7-17-13-12(19-10)9(6-16-13)14(22)20-15(2,3)4/h5-7H,1-4H3,(H,16,17)(H,18,19)(H,20,22)
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US Patent
n/an/a 2n/an/an/an/an/a30



Hoffmann-La Roche Inc.

US Patent


Assay Description
Assay plates: 96-well MultiScreen 0.65 μm filter plates (Millipore Cat. No.: MADVNOB 10) Streptavidin coated beads: Streptavidin Sepharose™,...


US Patent US9334278 (2016)


BindingDB Entry DOI: 10.7270/Q2JD4VN3
More data for this
Ligand-Target Pair
SYK RPA purified, truncated construct of Spleen Tyrosine Kinase aa 360-635


(Homo sapiens (Human))
BDBM227523
PNG
(US9334278, I-12)
Show SMILES Cc1ccc(Nc2cnc3[nH]cc(C(=O)NC(C)(C)C)c3n2)cc1
Show InChI InChI=1S/C18H21N5O/c1-11-5-7-12(8-6-11)21-14-10-20-16-15(22-14)13(9-19-16)17(24)23-18(2,3)4/h5-10H,1-4H3,(H,19,20)(H,21,22)(H,23,24)
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n/an/a 3.20n/an/an/an/an/a30



Hoffmann-La Roche Inc.

US Patent


Assay Description
Assay plates: 96-well MultiScreen 0.65 μm filter plates (Millipore Cat. No.: MADVNOB 10) Streptavidin coated beads: Streptavidin Sepharose™,...


US Patent US9334278 (2016)


BindingDB Entry DOI: 10.7270/Q2JD4VN3
More data for this
Ligand-Target Pair
SYK RPA purified, truncated construct of Spleen Tyrosine Kinase aa 360-635


(Homo sapiens (Human))
BDBM227549
PNG
(US9334278, I-37)
Show SMILES Cc1nc2[nH]cc(C(=O)NC(C)(C)C)c2nc1Nc1ccccc1
Show InChI InChI=1S/C18H21N5O/c1-11-15(21-12-8-6-5-7-9-12)22-14-13(10-19-16(14)20-11)17(24)23-18(2,3)4/h5-10H,1-4H3,(H,19,20)(H,21,22)(H,23,24)
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n/an/a 4.80n/an/an/an/an/a30



Hoffmann-La Roche Inc.

US Patent


Assay Description
Assay plates: 96-well MultiScreen 0.65 μm filter plates (Millipore Cat. No.: MADVNOB 10) Streptavidin coated beads: Streptavidin Sepharose™,...


US Patent US9334278 (2016)


BindingDB Entry DOI: 10.7270/Q2JD4VN3
More data for this
Ligand-Target Pair
Dual-specificity tyrosine-phosphorylation regulated kinase 1A


(Homo sapiens (Human))
BDBM50444358
PNG
(CHEMBL3094437)
Show SMILES NCCC(NC(=O)c1ccc(Cl)c(NC(=O)c2cc3cnc(nc3[nH]c2=O)N2CC3CCC(C2)O3)c1)c1ccccc1
Show InChI InChI=1S/C30H30ClN7O4/c31-23-9-6-18(27(39)34-24(10-11-32)17-4-2-1-3-5-17)13-25(23)35-28(40)22-12-19-14-33-30(37-26(19)36-29(22)41)38-15-20-7-8-21(16-38)42-20/h1-6,9,12-14,20-21,24H,7-8,10-11,15-16,32H2,(H,34,39)(H,35,40)(H,33,36,37,41)
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n/an/a 5n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of DYRK1A (unknown origin)


Bioorg Med Chem Lett 23: 6610-5 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.055
BindingDB Entry DOI: 10.7270/Q20G3MNJ
More data for this
Ligand-Target Pair
SYK RPA purified, truncated construct of Spleen Tyrosine Kinase aa 360-635


(Homo sapiens (Human))
BDBM227537
PNG
(US9334278, I-26)
Show SMILES CC(C)(CO)NC(=O)c1c[nH]c2ncc(Nc3cccnc3)nc12
Show InChI InChI=1S/C16H18N6O2/c1-16(2,9-23)22-15(24)11-7-18-14-13(11)21-12(8-19-14)20-10-4-3-5-17-6-10/h3-8,23H,9H2,1-2H3,(H,18,19)(H,20,21)(H,22,24)
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n/an/a 5.60n/an/an/an/an/a30



Hoffmann-La Roche Inc.

US Patent


Assay Description
Assay plates: 96-well MultiScreen 0.65 μm filter plates (Millipore Cat. No.: MADVNOB 10) Streptavidin coated beads: Streptavidin Sepharose™,...


US Patent US9334278 (2016)


BindingDB Entry DOI: 10.7270/Q2JD4VN3
More data for this
Ligand-Target Pair
SYK RPA purified, truncated construct of Spleen Tyrosine Kinase aa 360-635


(Homo sapiens (Human))
BDBM227535
PNG
(US9334278, I-24)
Show SMILES CC(O)c1cccc(Nc2cnc3[nH]cc(C(=O)NC(C)(C)C)c3n2)c1
Show InChI InChI=1/C19H23N5O2/c1-11(25)12-6-5-7-13(8-12)22-15-10-21-17-16(23-15)14(9-20-17)18(26)24-19(2,3)4/h5-11,25H,1-4H3,(H,20,21)(H,22,23)(H,24,26)
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n/an/a 5.90n/an/an/an/an/a30



Hoffmann-La Roche Inc.

US Patent


Assay Description
Assay plates: 96-well MultiScreen 0.65 μm filter plates (Millipore Cat. No.: MADVNOB 10) Streptavidin coated beads: Streptavidin Sepharose™,...


US Patent US9334278 (2016)


BindingDB Entry DOI: 10.7270/Q2JD4VN3
More data for this
Ligand-Target Pair
Dual-specificity tyrosine-phosphorylation regulated kinase 1A


(Homo sapiens (Human))
BDBM50444361
PNG
(CHEMBL3094434)
Show SMILES CN1CCN(CCCNc2ncc3cc(C(=O)Nc4cc(ccc4Cl)C(=O)NC(CCN)c4ccccc4)c(=O)[nH]c3n2)CC1
Show InChI InChI=1S/C32H38ClN9O3/c1-41-14-16-42(17-15-41)13-5-12-35-32-36-20-23-18-24(31(45)39-28(23)40-32)30(44)38-27-19-22(8-9-25(27)33)29(43)37-26(10-11-34)21-6-3-2-4-7-21/h2-4,6-9,18-20,26H,5,10-17,34H2,1H3,(H,37,43)(H,38,44)(H2,35,36,39,40,45)
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n/an/a 6n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of DYRK1A (unknown origin)


Bioorg Med Chem Lett 23: 6610-5 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.055
BindingDB Entry DOI: 10.7270/Q20G3MNJ
More data for this
Ligand-Target Pair
Dual-specificity tyrosine-phosphorylation regulated kinase 1A


(Homo sapiens (Human))
BDBM50444373
PNG
(CHEMBL3094454)
Show SMILES COc1ncc2cc(C(=O)Nc3cc(ccc3Cl)C(=O)NC(CN)c3ccccc3)c(=O)[nH]c2n1
Show InChI InChI=1S/C24H21ClN6O4/c1-35-24-27-12-15-9-16(23(34)30-20(15)31-24)22(33)28-18-10-14(7-8-17(18)25)21(32)29-19(11-26)13-5-3-2-4-6-13/h2-10,12,19H,11,26H2,1H3,(H,28,33)(H,29,32)(H,27,30,31,34)
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n/an/a 8n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of DYRK1A (unknown origin)


Bioorg Med Chem Lett 23: 6610-5 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.055
BindingDB Entry DOI: 10.7270/Q20G3MNJ
More data for this
Ligand-Target Pair
Dual-specificity tyrosine-regulated kinases 1B


(Homo sapiens (Human))
BDBM50444358
PNG
(CHEMBL3094437)
Show SMILES NCCC(NC(=O)c1ccc(Cl)c(NC(=O)c2cc3cnc(nc3[nH]c2=O)N2CC3CCC(C2)O3)c1)c1ccccc1
Show InChI InChI=1S/C30H30ClN7O4/c31-23-9-6-18(27(39)34-24(10-11-32)17-4-2-1-3-5-17)13-25(23)35-28(40)22-12-19-14-33-30(37-26(19)36-29(22)41)38-15-20-7-8-21(16-38)42-20/h1-6,9,12-14,20-21,24H,7-8,10-11,15-16,32H2,(H,34,39)(H,35,40)(H,33,36,37,41)
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n/an/a 8n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of DYRK1B (unknown origin)


Bioorg Med Chem Lett 23: 6610-5 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.055
BindingDB Entry DOI: 10.7270/Q20G3MNJ
More data for this
Ligand-Target Pair
SYK RPA purified, truncated construct of Spleen Tyrosine Kinase aa 360-635


(Homo sapiens (Human))
BDBM227512
PNG
(US9334278, I-1)
Show SMILES Cc1ccc(Nc2cnc3[nH]cc(C(=O)NC(C)(C)C)c3n2)nc1
Show InChI InChI=1S/C17H20N6O/c1-10-5-6-12(18-7-10)21-13-9-20-15-14(22-13)11(8-19-15)16(24)23-17(2,3)4/h5-9H,1-4H3,(H,19,20)(H,23,24)(H,18,21,22)
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n/an/a 8.5n/an/an/an/an/a30



Hoffmann-La Roche Inc.

US Patent


Assay Description
Assay plates: 96-well MultiScreen 0.65 μm filter plates (Millipore Cat. No.: MADVNOB 10) Streptavidin coated beads: Streptavidin Sepharose™,...


US Patent US9334278 (2016)


BindingDB Entry DOI: 10.7270/Q2JD4VN3
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM291171
PNG
(US9580411, Example 86)
Show SMILES Fc1ccc(cc1)N(CC(=O)NCc1cc(ncn1)-c1ccc(nc1)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1
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n/an/a 9n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent




US Patent US9580411 (2017)


BindingDB Entry DOI: 10.7270/Q25T3NJM
More data for this
Ligand-Target Pair
Dual-specificity tyrosine-phosphorylation regulated kinase 1A


(Homo sapiens (Human))
BDBM50444372
PNG
(CHEMBL3094455)
Show SMILES COc1ncc2cc(C(=O)Nc3cc(ccc3Cl)C(=O)NC(CCN)c3ccccc3)c(=O)[nH]c2n1
Show InChI InChI=1S/C25H23ClN6O4/c1-36-25-28-13-16-11-17(24(35)31-21(16)32-25)23(34)30-20-12-15(7-8-18(20)26)22(33)29-19(9-10-27)14-5-3-2-4-6-14/h2-8,11-13,19H,9-10,27H2,1H3,(H,29,33)(H,30,34)(H,28,31,32,35)
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n/an/a 9n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of DYRK1A (unknown origin)


Bioorg Med Chem Lett 23: 6610-5 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.055
BindingDB Entry DOI: 10.7270/Q20G3MNJ
More data for this
Ligand-Target Pair
Dual-specificity tyrosine-regulated kinases 1B


(Homo sapiens (Human))
BDBM50444373
PNG
(CHEMBL3094454)
Show SMILES COc1ncc2cc(C(=O)Nc3cc(ccc3Cl)C(=O)NC(CN)c3ccccc3)c(=O)[nH]c2n1
Show InChI InChI=1S/C24H21ClN6O4/c1-35-24-27-12-15-9-16(23(34)30-20(15)31-24)22(33)28-18-10-14(7-8-17(18)25)21(32)29-19(11-26)13-5-3-2-4-6-13/h2-10,12,19H,11,26H2,1H3,(H,28,33)(H,29,32)(H,27,30,31,34)
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n/an/a 9n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of DYRK1B (unknown origin)


Bioorg Med Chem Lett 23: 6610-5 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.055
BindingDB Entry DOI: 10.7270/Q20G3MNJ
More data for this
Ligand-Target Pair
Dual-specificity tyrosine-phosphorylation regulated kinase 1A


(Homo sapiens (Human))
BDBM50444367
PNG
(CHEMBL3094460)
Show SMILES COc1ncc2cc(C(=O)Nc3cc(ccc3Cl)C(=O)N[C@H](CCN)c3ccccc3)c(=O)[nH]c2n1 |r|
Show InChI InChI=1S/C25H23ClN6O4/c1-36-25-28-13-16-11-17(24(35)31-21(16)32-25)23(34)30-20-12-15(7-8-18(20)26)22(33)29-19(9-10-27)14-5-3-2-4-6-14/h2-8,11-13,19H,9-10,27H2,1H3,(H,29,33)(H,30,34)(H,28,31,32,35)/t19-/m1/s1
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n/an/a 9n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of DYRK1A (unknown origin)


Bioorg Med Chem Lett 23: 6610-5 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.055
BindingDB Entry DOI: 10.7270/Q20G3MNJ
More data for this
Ligand-Target Pair
Dual-specificity tyrosine-phosphorylation regulated kinase 1A


(Homo sapiens (Human))
BDBM50444359
PNG
(CHEMBL3094436)
Show SMILES NCCC(NC(=O)c1ccc(Cl)c(NC(=O)c2cc3cnc(nc3[nH]c2=O)N2CCC(N)CC2)c1)c1ccccc1
Show InChI InChI=1S/C29H31ClN8O3/c30-22-7-6-18(26(39)34-23(8-11-31)17-4-2-1-3-5-17)15-24(22)35-27(40)21-14-19-16-33-29(37-25(19)36-28(21)41)38-12-9-20(32)10-13-38/h1-7,14-16,20,23H,8-13,31-32H2,(H,34,39)(H,35,40)(H,33,36,37,41)
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n/an/a 9n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of DYRK1A (unknown origin)


Bioorg Med Chem Lett 23: 6610-5 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.055
BindingDB Entry DOI: 10.7270/Q20G3MNJ
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50426474
PNG
(CHEMBL1980391)
Show SMILES COc1cc2Nc3[nH]nc(C)c3N=C(c3ccccc3Cl)c2cc1F |t:13|
Show InChI InChI=1S/C18H14ClFN4O/c1-9-16-18(24-23-9)21-14-8-15(25-2)13(20)7-11(14)17(22-16)10-5-3-4-6-12(10)19/h3-8H,1-2H3,(H2,21,23,24)
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n/an/a 10n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of KDR (unknown origin)


ACS Med Chem Lett 4: 259-63 (2013)


Article DOI: 10.1021/ml300351e
BindingDB Entry DOI: 10.7270/Q2902541
More data for this
Ligand-Target Pair
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens (Human))
BDBM50328264
PNG
(5-(2-chlorophenyl)-3-isopropyl-7-nitro-2,10-dihydr...)
Show SMILES CC(C)c1n[nH]c2Nc3ccc(cc3C(=Nc12)c1ccccc1Cl)[N+]([O-])=O |c:15|
Show InChI InChI=1S/C19H16ClN5O2/c1-10(2)16-18-19(24-23-16)21-15-8-7-11(25(26)27)9-13(15)17(22-18)12-5-3-4-6-14(12)20/h3-10H,1-2H3,(H2,21,23,24)
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n/an/a 10n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK2-cyclin E


Bioorg Med Chem Lett 20: 5984-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.079
BindingDB Entry DOI: 10.7270/Q21C1X42
More data for this
Ligand-Target Pair
SYK RPA purified, truncated construct of Spleen Tyrosine Kinase aa 360-635


(Homo sapiens (Human))
BDBM227522
PNG
(US9334278, I-11)
Show SMILES Cc1ccc(Nc2cnc3[nH]cc(C(=O)NC(C)(C)C)c3n2)c(F)c1
Show InChI InChI=1S/C18H20FN5O/c1-10-5-6-13(12(19)7-10)22-14-9-21-16-15(23-14)11(8-20-16)17(25)24-18(2,3)4/h5-9H,1-4H3,(H,20,21)(H,22,23)(H,24,25)
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n/an/a 10.9n/an/an/an/an/a30



Hoffmann-La Roche Inc.

US Patent


Assay Description
Assay plates: 96-well MultiScreen 0.65 μm filter plates (Millipore Cat. No.: MADVNOB 10) Streptavidin coated beads: Streptavidin Sepharose™,...


US Patent US9334278 (2016)


BindingDB Entry DOI: 10.7270/Q2JD4VN3
More data for this
Ligand-Target Pair
Dual-specificity tyrosine-regulated kinases 1B


(Homo sapiens (Human))
BDBM50444365
PNG
(CHEMBL3094462)
Show SMILES COc1ncc2cc(C(=O)Nc3cc(ccc3Cl)C(=O)NC(CCN)c3cccc(Cl)c3)c(=O)[nH]c2n1
Show InChI InChI=1S/C25H22Cl2N6O4/c1-37-25-29-12-15-10-17(24(36)32-21(15)33-25)23(35)31-20-11-14(5-6-18(20)27)22(34)30-19(7-8-28)13-3-2-4-16(26)9-13/h2-6,9-12,19H,7-8,28H2,1H3,(H,30,34)(H,31,35)(H,29,32,33,36)
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n/an/a 11n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of DYRK1B (unknown origin)


Bioorg Med Chem Lett 23: 6610-5 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.055
BindingDB Entry DOI: 10.7270/Q20G3MNJ
More data for this
Ligand-Target Pair
Dual-specificity tyrosine-phosphorylation regulated kinase 1A


(Homo sapiens (Human))
BDBM50444365
PNG
(CHEMBL3094462)
Show SMILES COc1ncc2cc(C(=O)Nc3cc(ccc3Cl)C(=O)NC(CCN)c3cccc(Cl)c3)c(=O)[nH]c2n1
Show InChI InChI=1S/C25H22Cl2N6O4/c1-37-25-29-12-15-10-17(24(36)32-21(15)33-25)23(35)31-20-11-14(5-6-18(20)27)22(34)30-19(7-8-28)13-3-2-4-16(26)9-13/h2-6,9-12,19H,7-8,28H2,1H3,(H,30,34)(H,31,35)(H,29,32,33,36)
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n/an/a 12n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of DYRK1A (unknown origin)


Bioorg Med Chem Lett 23: 6610-5 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.055
BindingDB Entry DOI: 10.7270/Q20G3MNJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
SYK RPA purified, truncated construct of Spleen Tyrosine Kinase aa 360-635


(Homo sapiens (Human))
BDBM227524
PNG
(US9334278, I-13)
Show SMILES CC(C)(C)NC(=O)c1c[nH]c2ncc(Nc3cccc(c3)S(C)(=O)=O)nc12
Show InChI InChI=1S/C18H21N5O3S/c1-18(2,3)23-17(24)13-9-19-16-15(13)22-14(10-20-16)21-11-6-5-7-12(8-11)27(4,25)26/h5-10H,1-4H3,(H,19,20)(H,21,22)(H,23,24)
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n/an/a 12.8n/an/an/an/an/a30



Hoffmann-La Roche Inc.

US Patent


Assay Description
Assay plates: 96-well MultiScreen 0.65 μm filter plates (Millipore Cat. No.: MADVNOB 10) Streptavidin coated beads: Streptavidin Sepharose™,...


US Patent US9334278 (2016)


BindingDB Entry DOI: 10.7270/Q2JD4VN3
More data for this
Ligand-Target Pair
Dual-specificity tyrosine-regulated kinases 1B


(Homo sapiens (Human))
BDBM50444372
PNG
(CHEMBL3094455)
Show SMILES COc1ncc2cc(C(=O)Nc3cc(ccc3Cl)C(=O)NC(CCN)c3ccccc3)c(=O)[nH]c2n1
Show InChI InChI=1S/C25H23ClN6O4/c1-36-25-28-13-16-11-17(24(35)31-21(16)32-25)23(34)30-20-12-15(7-8-18(20)26)22(33)29-19(9-10-27)14-5-3-2-4-6-14/h2-8,11-13,19H,9-10,27H2,1H3,(H,29,33)(H,30,34)(H,28,31,32,35)
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n/an/a 13n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of DYRK1B (unknown origin)


Bioorg Med Chem Lett 23: 6610-5 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.055
BindingDB Entry DOI: 10.7270/Q20G3MNJ
More data for this
Ligand-Target Pair
Dual-specificity tyrosine-phosphorylation regulated kinase 1A


(Homo sapiens (Human))
BDBM50444360
PNG
(CHEMBL3094435)
Show SMILES CN1CCN(CCNc2ncc3cc(C(=O)Nc4cc(ccc4Cl)C(=O)NC(CCN)c4ccccc4)c(=O)[nH]c3n2)CC1
Show InChI InChI=1S/C31H36ClN9O3/c1-40-13-15-41(16-14-40)12-11-34-31-35-19-22-17-23(30(44)38-27(22)39-31)29(43)37-26-18-21(7-8-24(26)32)28(42)36-25(9-10-33)20-5-3-2-4-6-20/h2-8,17-19,25H,9-16,33H2,1H3,(H,36,42)(H,37,43)(H2,34,35,38,39,44)
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n/an/a 13n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of DYRK1A (unknown origin)


Bioorg Med Chem Lett 23: 6610-5 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.055
BindingDB Entry DOI: 10.7270/Q20G3MNJ
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM291170
PNG
(2-[N-(Propan-2-yl)(4-fluorobenzene)sulfonamido]-N-...)
Show SMILES CC(C)N(CC(=O)NCc1cc(ncn1)C1=CCC(CC1)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1 |t:16|
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n/an/a 13n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent




US Patent US9580411 (2017)


BindingDB Entry DOI: 10.7270/Q25T3NJM
More data for this
Ligand-Target Pair
SYK RPA purified, truncated construct of Spleen Tyrosine Kinase aa 360-635


(Homo sapiens (Human))
BDBM227516
PNG
(US9334278, I-5)
Show SMILES Cn1cc(Nc2cnc3[nH]cc(C(=O)NC(C)(C)C)c3n2)cn1
Show InChI InChI=1S/C15H19N7O/c1-15(2,3)21-14(23)10-6-16-13-12(10)20-11(7-17-13)19-9-5-18-22(4)8-9/h5-8H,1-4H3,(H,16,17)(H,19,20)(H,21,23)
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n/an/a 13.7n/an/an/an/an/a30



Hoffmann-La Roche Inc.

US Patent


Assay Description
Assay plates: 96-well MultiScreen 0.65 μm filter plates (Millipore Cat. No.: MADVNOB 10) Streptavidin coated beads: Streptavidin Sepharose™,...


US Patent US9334278 (2016)


BindingDB Entry DOI: 10.7270/Q2JD4VN3
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50434284
PNG
(CHEMBL2386349)
Show SMILES CCOc1cc(ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@](C)(N1C(=O)N1CCN(CC(=O)N2CCCC2)CC1)c1ccc(Cl)cc1)C(C)(C)C |r,t:10|
Show InChI InChI=1S/C40H49Cl2N5O3/c1-7-50-34-26-30(38(2,3)4)14-19-33(34)36-43-39(5,28-10-15-31(41)16-11-28)40(6,29-12-17-32(42)18-13-29)47(36)37(49)46-24-22-44(23-25-46)27-35(48)45-20-8-9-21-45/h10-19,26H,7-9,20-25,27H2,1-6H3/t39-,40+/m0/s1
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n/an/a 14n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of N-terminal human recombinant MDM2 assessed as inhibition of protein interaction with p53 by HTRF assay


ACS Med Chem Lett 4: 466-9 (2013)


Article DOI: 10.1021/ml4000657
BindingDB Entry DOI: 10.7270/Q2JS9RTS
More data for this
Ligand-Target Pair
Dual-specificity tyrosine-phosphorylation regulated kinase 1A


(Homo sapiens (Human))
BDBM50444371
PNG
(CHEMBL3094456)
Show SMILES COc1ncc2cc(C(=O)Nc3cc(ccc3Cl)C(=O)NC(CCCN)c3ccccc3)c(=O)[nH]c2n1
Show InChI InChI=1S/C26H25ClN6O4/c1-37-26-29-14-17-12-18(25(36)32-22(17)33-26)24(35)31-21-13-16(9-10-19(21)27)23(34)30-20(8-5-11-28)15-6-3-2-4-7-15/h2-4,6-7,9-10,12-14,20H,5,8,11,28H2,1H3,(H,30,34)(H,31,35)(H,29,32,33,36)
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n/an/a 15n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of DYRK1A (unknown origin)


Bioorg Med Chem Lett 23: 6610-5 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.055
BindingDB Entry DOI: 10.7270/Q20G3MNJ
More data for this
Ligand-Target Pair
SYK RPA purified, truncated construct of Spleen Tyrosine Kinase aa 360-635


(Homo sapiens (Human))
BDBM227520
PNG
(US9334278, I-9)
Show SMILES Cc1cc(Nc2cnc3[nH]cc(C(=O)NC(C)(C)C)c3n2)[nH]n1
Show InChI InChI=1S/C15H19N7O/c1-8-5-10(22-21-8)18-11-7-17-13-12(19-11)9(6-16-13)14(23)20-15(2,3)4/h5-7H,1-4H3,(H,16,17)(H,20,23)(H2,18,19,21,22)
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n/an/a 15.5n/an/an/an/an/a30



Hoffmann-La Roche Inc.

US Patent


Assay Description
Assay plates: 96-well MultiScreen 0.65 μm filter plates (Millipore Cat. No.: MADVNOB 10) Streptavidin coated beads: Streptavidin Sepharose™,...


US Patent US9334278 (2016)


BindingDB Entry DOI: 10.7270/Q2JD4VN3
More data for this
Ligand-Target Pair
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens (Human))
BDBM50328256
PNG
(5-(2-fluorophenyl)-2,10-dihydrobenzo[e]pyrazolo[4,...)
Show SMILES Fc1ccccc1C1=Nc2cn[nH]c2Nc2ccc(cc12)C#N |t:8|
Show InChI InChI=1S/C17H10FN5/c18-13-4-2-1-3-11(13)16-12-7-10(8-19)5-6-14(12)22-17-15(21-16)9-20-23-17/h1-7,9H,(H2,20,22,23)
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n/an/a 16n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK2-cyclin E


Bioorg Med Chem Lett 20: 5984-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.079
BindingDB Entry DOI: 10.7270/Q21C1X42
More data for this
Ligand-Target Pair
SYK RPA purified, truncated construct of Spleen Tyrosine Kinase aa 360-635


(Homo sapiens (Human))
BDBM227521
PNG
(US9334278, I-10)
Show SMILES CC(C)(C)NC(=O)c1c[nH]c2ncc(Nc3cccnc3)nc12
Show InChI InChI=1S/C16H18N6O/c1-16(2,3)22-15(23)11-8-18-14-13(11)21-12(9-19-14)20-10-5-4-6-17-7-10/h4-9H,1-3H3,(H,18,19)(H,20,21)(H,22,23)
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n/an/a 16.3n/an/an/an/an/a30



Hoffmann-La Roche Inc.

US Patent


Assay Description
Assay plates: 96-well MultiScreen 0.65 μm filter plates (Millipore Cat. No.: MADVNOB 10) Streptavidin coated beads: Streptavidin Sepharose™,...


US Patent US9334278 (2016)


BindingDB Entry DOI: 10.7270/Q2JD4VN3
More data for this
Ligand-Target Pair
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens (Human))
BDBM50328279
PNG
(5-(2-fluorophenyl)-2,10-dihydrobenzo[e]pyrazolo[4,...)
Show SMILES NC(=O)c1ccc2Nc3[nH]ncc3N=C(c3ccccc3F)c2c1 |t:14|
Show InChI InChI=1S/C17H12FN5O/c18-12-4-2-1-3-10(12)15-11-7-9(16(19)24)5-6-13(11)22-17-14(21-15)8-20-23-17/h1-8H,(H2,19,24)(H2,20,22,23)
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n/an/a 17n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK2-cyclin E


Bioorg Med Chem Lett 20: 5984-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.079
BindingDB Entry DOI: 10.7270/Q21C1X42
More data for this
Ligand-Target Pair
Dual-specificity tyrosine-regulated kinases 1B


(Homo sapiens (Human))
BDBM50444367
PNG
(CHEMBL3094460)
Show SMILES COc1ncc2cc(C(=O)Nc3cc(ccc3Cl)C(=O)N[C@H](CCN)c3ccccc3)c(=O)[nH]c2n1 |r|
Show InChI InChI=1S/C25H23ClN6O4/c1-36-25-28-13-16-11-17(24(35)31-21(16)32-25)23(34)30-20-12-15(7-8-18(20)26)22(33)29-19(9-10-27)14-5-3-2-4-6-14/h2-8,11-13,19H,9-10,27H2,1H3,(H,29,33)(H,30,34)(H,28,31,32,35)/t19-/m1/s1
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n/an/a 17n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of DYRK1B (unknown origin)


Bioorg Med Chem Lett 23: 6610-5 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.055
BindingDB Entry DOI: 10.7270/Q20G3MNJ
More data for this
Ligand-Target Pair
SYK RPA purified, truncated construct of Spleen Tyrosine Kinase aa 360-635


(Homo sapiens (Human))
BDBM227517
PNG
(US9334278, I-6)
Show SMILES Cc1ccc(Nc2cnc3[nH]cc(C(=O)NC(C)(C)C)c3n2)cn1
Show InChI InChI=1S/C17H20N6O/c1-10-5-6-11(7-18-10)21-13-9-20-15-14(22-13)12(8-19-15)16(24)23-17(2,3)4/h5-9H,1-4H3,(H,19,20)(H,21,22)(H,23,24)
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n/an/a 17.1n/an/an/an/an/a30



Hoffmann-La Roche Inc.

US Patent


Assay Description
Assay plates: 96-well MultiScreen 0.65 μm filter plates (Millipore Cat. No.: MADVNOB 10) Streptavidin coated beads: Streptavidin Sepharose™,...


US Patent US9334278 (2016)


BindingDB Entry DOI: 10.7270/Q2JD4VN3
More data for this
Ligand-Target Pair
SYK RPA purified, truncated construct of Spleen Tyrosine Kinase aa 360-635


(Homo sapiens (Human))
BDBM227542
PNG
(US9334278, I-31)
Show SMILES Cc1nsc(Nc2cnc3[nH]cc(C(=O)NC(C)(C)C)c3n2)n1
Show InChI InChI=1S/C14H17N7OS/c1-7-17-13(23-21-7)19-9-6-16-11-10(18-9)8(5-15-11)12(22)20-14(2,3)4/h5-6H,1-4H3,(H,15,16)(H,20,22)(H,17,18,19,21)
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n/an/a 17.8n/an/an/an/an/a30



Hoffmann-La Roche Inc.

US Patent


Assay Description
Assay plates: 96-well MultiScreen 0.65 μm filter plates (Millipore Cat. No.: MADVNOB 10) Streptavidin coated beads: Streptavidin Sepharose™,...


US Patent US9334278 (2016)


BindingDB Entry DOI: 10.7270/Q2JD4VN3
More data for this
Ligand-Target Pair
Dual-specificity tyrosine-regulated kinases 1B


(Homo sapiens (Human))
BDBM50444357
PNG
(CHEMBL3094438)
Show SMILES Cc1ncc2cc(C(=O)Nc3cc(ccc3Cl)C(=O)NC(CCN)c3ccccc3)c(=O)[nH]c2n1
Show InChI InChI=1S/C25H23ClN6O3/c1-14-28-13-17-11-18(25(35)32-22(17)29-14)24(34)31-21-12-16(7-8-19(21)26)23(33)30-20(9-10-27)15-5-3-2-4-6-15/h2-8,11-13,20H,9-10,27H2,1H3,(H,30,33)(H,31,34)(H,28,29,32,35)
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n/an/a 18n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of DYRK1B (unknown origin)


Bioorg Med Chem Lett 23: 6610-5 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.055
BindingDB Entry DOI: 10.7270/Q20G3MNJ
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50434283
PNG
(CHEMBL2386350)
Show SMILES CCOc1cc(ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@](C)(N1C(=O)N1CCN(CC(=O)N2CCOCC2)CC1)c1ccc(Cl)cc1)C(C)(C)C |r,t:10|
Show InChI InChI=1S/C40H49Cl2N5O4/c1-7-51-34-26-30(38(2,3)4)12-17-33(34)36-43-39(5,28-8-13-31(41)14-9-28)40(6,29-10-15-32(42)16-11-29)47(36)37(49)46-20-18-44(19-21-46)27-35(48)45-22-24-50-25-23-45/h8-17,26H,7,18-25,27H2,1-6H3/t39-,40+/m0/s1
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n/an/a 18n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of N-terminal human recombinant MDM2 assessed as inhibition of protein interaction with p53 by HTRF assay


ACS Med Chem Lett 4: 466-9 (2013)


Article DOI: 10.1021/ml4000657
BindingDB Entry DOI: 10.7270/Q2JS9RTS
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50434287
PNG
(CHEMBL2386346)
Show SMILES CCOc1cc(ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@](C)(N1C(=O)N1CCN(CCCS(C)(=O)=O)CC1)c1ccc(Cl)cc1)C(C)(C)C |r,t:10|
Show InChI InChI=1S/C38H48Cl2N4O4S/c1-8-48-33-26-29(36(2,3)4)14-19-32(33)34-41-37(5,27-10-15-30(39)16-11-27)38(6,28-12-17-31(40)18-13-28)44(34)35(45)43-23-21-42(22-24-43)20-9-25-49(7,46)47/h10-19,26H,8-9,20-25H2,1-7H3/t37-,38+/m0/s1
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n/an/a 18n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of N-terminal human recombinant MDM2 assessed as inhibition of protein interaction with p53 by HTRF assay


ACS Med Chem Lett 4: 466-9 (2013)


Article DOI: 10.1021/ml4000657
BindingDB Entry DOI: 10.7270/Q2JS9RTS
More data for this
Ligand-Target Pair
SYK RPA purified, truncated construct of Spleen Tyrosine Kinase aa 360-635


(Homo sapiens (Human))
BDBM227538
PNG
(US9334278, I-27)
Show SMILES CC(N)c1cccc(Nc2cnc3[nH]cc(C(=O)NC(C)(C)C)c3n2)c1
Show InChI InChI=1/C19H24N6O/c1-11(20)12-6-5-7-13(8-12)23-15-10-22-17-16(24-15)14(9-21-17)18(26)25-19(2,3)4/h5-11H,20H2,1-4H3,(H,21,22)(H,23,24)(H,25,26)
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n/an/a 18.8n/an/an/an/an/a30



Hoffmann-La Roche Inc.

US Patent


Assay Description
Assay plates: 96-well MultiScreen 0.65 μm filter plates (Millipore Cat. No.: MADVNOB 10) Streptavidin coated beads: Streptavidin Sepharose™,...


US Patent US9334278 (2016)


BindingDB Entry DOI: 10.7270/Q2JD4VN3
More data for this
Ligand-Target Pair
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens (Human))
BDBM50328267
PNG
(5-(2-chlorophenyl)-7-nitro-3-(1H-pyrrol-2-yl)-2,10...)
Show SMILES [O-][N+](=O)c1ccc2Nc3[nH]nc(-c4ccc[nH]4)c3N=C(c3ccccc3Cl)c2c1 |t:20|
Show InChI InChI=1S/C20H13ClN6O2/c21-14-5-2-1-4-12(14)17-13-10-11(27(28)29)7-8-15(13)23-20-19(24-17)18(25-26-20)16-6-3-9-22-16/h1-10,22H,(H2,23,25,26)
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n/an/a 20n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK2-cyclin E


Bioorg Med Chem Lett 20: 5984-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.079
BindingDB Entry DOI: 10.7270/Q21C1X42
More data for this
Ligand-Target Pair
Dual-specificity tyrosine-regulated kinases 1B


(Homo sapiens (Human))
BDBM50444371
PNG
(CHEMBL3094456)
Show SMILES COc1ncc2cc(C(=O)Nc3cc(ccc3Cl)C(=O)NC(CCCN)c3ccccc3)c(=O)[nH]c2n1
Show InChI InChI=1S/C26H25ClN6O4/c1-37-26-29-14-17-12-18(25(36)32-22(17)33-26)24(35)31-21-13-16(9-10-19(21)27)23(34)30-20(8-5-11-28)15-6-3-2-4-7-15/h2-4,6-7,9-10,12-14,20H,5,8,11,28H2,1H3,(H,30,34)(H,31,35)(H,29,32,33,36)
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n/an/a 21n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of DYRK1B (unknown origin)


Bioorg Med Chem Lett 23: 6610-5 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.055
BindingDB Entry DOI: 10.7270/Q20G3MNJ
More data for this
Ligand-Target Pair
SYK RPA purified, truncated construct of Spleen Tyrosine Kinase aa 360-635


(Homo sapiens (Human))
BDBM227514
PNG
(US9334278, I-3)
Show SMILES Cn1ccc(Nc2cnc3[nH]cc(C(=O)NC(C)(C)C)c3n2)n1
Show InChI InChI=1S/C15H19N7O/c1-15(2,3)20-14(23)9-7-16-13-12(9)19-11(8-17-13)18-10-5-6-22(4)21-10/h5-8H,1-4H3,(H,16,17)(H,20,23)(H,18,19,21)
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n/an/a 21.1n/an/an/an/an/a30



Hoffmann-La Roche Inc.

US Patent


Assay Description
Assay plates: 96-well MultiScreen 0.65 μm filter plates (Millipore Cat. No.: MADVNOB 10) Streptavidin coated beads: Streptavidin Sepharose™,...


US Patent US9334278 (2016)


BindingDB Entry DOI: 10.7270/Q2JD4VN3
More data for this
Ligand-Target Pair
Dual-specificity tyrosine-phosphorylation regulated kinase 1A


(Homo sapiens (Human))
BDBM50444379
PNG
(CHEMBL3094448)
Show SMILES COc1ncc2cc(C(=O)Nc3cc(ccc3Cl)C(=O)NCc3cccc(Cl)c3)c(=O)[nH]c2n1
Show InChI InChI=1S/C23H17Cl2N5O4/c1-34-23-27-11-14-8-16(22(33)29-19(14)30-23)21(32)28-18-9-13(5-6-17(18)25)20(31)26-10-12-3-2-4-15(24)7-12/h2-9,11H,10H2,1H3,(H,26,31)(H,28,32)(H,27,29,30,33)
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n/an/a 22n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of DYRK1A (unknown origin)


Bioorg Med Chem Lett 23: 6610-5 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.055
BindingDB Entry DOI: 10.7270/Q20G3MNJ
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50434289
PNG
(CHEMBL2386344)
Show SMILES CCOc1cc(ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@](C)(N1C(=O)N1CCN(CCC(F)(F)F)CC1)c1ccc(Cl)cc1)C(C)(C)C |r,t:10|
Show InChI InChI=1S/C37H43Cl2F3N4O2/c1-7-48-31-24-27(34(2,3)4)12-17-30(31)32-43-35(5,25-8-13-28(38)14-9-25)36(6,26-10-15-29(39)16-11-26)46(32)33(47)45-22-20-44(21-23-45)19-18-37(40,41)42/h8-17,24H,7,18-23H2,1-6H3/t35-,36+/m0/s1
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n/an/a 22n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of N-terminal human recombinant MDM2 assessed as inhibition of protein interaction with p53 by HTRF assay


ACS Med Chem Lett 4: 466-9 (2013)


Article DOI: 10.1021/ml4000657
BindingDB Entry DOI: 10.7270/Q2JS9RTS
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50434290
PNG
(CHEMBL2386343)
Show SMILES CCOc1cc(ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@](C)(N1C(=O)N1CCN(CC1)C(C)=O)c1ccc(Cl)cc1)C(C)(C)C |r,t:10|
Show InChI InChI=1S/C36H42Cl2N4O3/c1-8-45-31-23-27(34(3,4)5)13-18-30(31)32-39-35(6,25-9-14-28(37)15-10-25)36(7,26-11-16-29(38)17-12-26)42(32)33(44)41-21-19-40(20-22-41)24(2)43/h9-18,23H,8,19-22H2,1-7H3/t35-,36+/m0/s1
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n/an/a 23n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of N-terminal human recombinant MDM2 assessed as inhibition of protein interaction with p53 by HTRF assay


ACS Med Chem Lett 4: 466-9 (2013)


Article DOI: 10.1021/ml4000657
BindingDB Entry DOI: 10.7270/Q2JS9RTS
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase CHK2


(Homo sapiens (Human))
BDBM50426474
PNG
(CHEMBL1980391)
Show SMILES COc1cc2Nc3[nH]nc(C)c3N=C(c3ccccc3Cl)c2cc1F |t:13|
Show InChI InChI=1S/C18H14ClFN4O/c1-9-16-18(24-23-9)21-14-8-15(25-2)13(20)7-11(14)17(22-16)10-5-3-4-6-12(10)19/h3-8H,1-2H3,(H2,21,23,24)
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n/an/a 24n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of CHK2 (unknown origin)


ACS Med Chem Lett 4: 259-63 (2013)


Article DOI: 10.1021/ml300351e
BindingDB Entry DOI: 10.7270/Q2902541
More data for this
Ligand-Target Pair
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens (Human))
BDBM50328280
PNG
(CHEMBL1258022 | N-(5-(2-chlorophenyl)-2,10-dihydro...)
Show SMILES CS(=O)(=O)Nc1ccc2Nc3[nH]ncc3N=C(c3ccccc3Cl)c2c1 |t:16|
Show InChI InChI=1S/C17H14ClN5O2S/c1-26(24,25)23-10-6-7-14-12(8-10)16(11-4-2-3-5-13(11)18)20-15-9-19-22-17(15)21-14/h2-9,23H,1H3,(H2,19,21,22)
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n/an/a 24n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK2-cyclin E


Bioorg Med Chem Lett 20: 5984-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.079
BindingDB Entry DOI: 10.7270/Q21C1X42
More data for this
Ligand-Target Pair
SYK RPA purified, truncated construct of Spleen Tyrosine Kinase aa 360-635


(Homo sapiens (Human))
BDBM227533
PNG
(US9334278, I-22)
Show SMILES Cc1cc(Nc2cnc3[nH]cc(C(=O)NC(C)(C)C)c3n2)on1
Show InChI InChI=1S/C15H18N6O2/c1-8-5-11(23-21-8)18-10-7-17-13-12(19-10)9(6-16-13)14(22)20-15(2,3)4/h5-7H,1-4H3,(H,16,17)(H,18,19)(H,20,22)
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n/an/a 25.1n/an/an/an/an/a30



Hoffmann-La Roche Inc.

US Patent


Assay Description
Assay plates: 96-well MultiScreen 0.65 μm filter plates (Millipore Cat. No.: MADVNOB 10) Streptavidin coated beads: Streptavidin Sepharose™,...


US Patent US9334278 (2016)


BindingDB Entry DOI: 10.7270/Q2JD4VN3
More data for this
Ligand-Target Pair
Dual-specificity tyrosine-regulated kinases 1B


(Homo sapiens (Human))
BDBM50444359
PNG
(CHEMBL3094436)
Show SMILES NCCC(NC(=O)c1ccc(Cl)c(NC(=O)c2cc3cnc(nc3[nH]c2=O)N2CCC(N)CC2)c1)c1ccccc1
Show InChI InChI=1S/C29H31ClN8O3/c30-22-7-6-18(26(39)34-23(8-11-31)17-4-2-1-3-5-17)15-24(22)35-27(40)21-14-19-16-33-29(37-25(19)36-28(21)41)38-12-9-20(32)10-13-38/h1-7,14-16,20,23H,8-13,31-32H2,(H,34,39)(H,35,40)(H,33,36,37,41)
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n/an/a 26n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of DYRK1B (unknown origin)


Bioorg Med Chem Lett 23: 6610-5 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.055
BindingDB Entry DOI: 10.7270/Q20G3MNJ
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50434288
PNG
(CHEMBL2386345)
Show SMILES CCOc1cc(ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@](C)(N1C(=O)N1CCN(CCO)CC1)c1ccc(Cl)cc1)C(C)(C)C |r,t:10|
Show InChI InChI=1S/C36H44Cl2N4O3/c1-7-45-31-24-27(34(2,3)4)12-17-30(31)32-39-35(5,25-8-13-28(37)14-9-25)36(6,26-10-15-29(38)16-11-26)42(32)33(44)41-20-18-40(19-21-41)22-23-43/h8-17,24,43H,7,18-23H2,1-6H3/t35-,36+/m0/s1
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n/an/a 26n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of N-terminal human recombinant MDM2 assessed as inhibition of protein interaction with p53 by HTRF assay


ACS Med Chem Lett 4: 466-9 (2013)


Article DOI: 10.1021/ml4000657
BindingDB Entry DOI: 10.7270/Q2JS9RTS
More data for this
Ligand-Target Pair
SYK RPA purified, truncated construct of Spleen Tyrosine Kinase aa 360-635


(Homo sapiens (Human))
BDBM227513
PNG
(US9334278, I-2)
Show SMILES Cc1ccc(Nc2cnc3[nH]cc(C(=O)NC(C)(C)CO)c3n2)nc1
Show InChI InChI=1S/C17H20N6O2/c1-10-4-5-12(18-6-10)21-13-8-20-15-14(22-13)11(7-19-15)16(25)23-17(2,3)9-24/h4-8,24H,9H2,1-3H3,(H,19,20)(H,23,25)(H,18,21,22)
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n/an/a 27.4n/an/an/an/an/a30



Hoffmann-La Roche Inc.

US Patent


Assay Description
Assay plates: 96-well MultiScreen 0.65 μm filter plates (Millipore Cat. No.: MADVNOB 10) Streptavidin coated beads: Streptavidin Sepharose™,...


US Patent US9334278 (2016)


BindingDB Entry DOI: 10.7270/Q2JD4VN3
More data for this
Ligand-Target Pair
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