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Compile Data Set for Download or QSAR

Found 126 hits with Last Name = 'rossman' 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
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
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
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))
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-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
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
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)
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
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))
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
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
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
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))
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
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
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
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
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
Dual-specificity tyrosine-phosphorylation regulated kinase 1A


(Homo sapiens (Human))
BDBM50444375
PNG
(CHEMBL3094452)
Show SMILES COc1ncc2cc(C(=O)Nc3cc(ccc3Cl)C(=O)NCc3ccsc3)c(=O)[nH]c2n1
Show InChI InChI=1S/C21H16ClN5O4S/c1-31-21-24-9-13-6-14(20(30)26-17(13)27-21)19(29)25-16-7-12(2-3-15(16)22)18(28)23-8-11-4-5-32-10-11/h2-7,9-10H,8H2,1H3,(H,23,28)(H,25,29)(H,24,26,27,30)
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n/an/a 30n/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))
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 31n/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
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50328258
PNG
(CHEMBL1257912 | N-(5-(2-chlorophenyl)-2,10-dihydro...)
Show SMILES CC(=O)Nc1ccc2Nc3[nH]ncc3N=C(c3ccccc3Cl)c2c1 |t:15|
Show InChI InChI=1S/C18H14ClN5O/c1-10(25)21-11-6-7-15-13(8-11)17(12-4-2-3-5-14(12)19)22-16-9-20-24-18(16)23-15/h2-9H,1H3,(H,21,25)(H2,20,23,24)
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n/an/a 33n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of KDR


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
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50328257
PNG
(5-(2-chlorophenyl)-2,10-dihydrobenzo[e]pyrazolo[4,...)
Show SMILES Nc1ccc2Nc3[nH]ncc3N=C(c3ccccc3Cl)c2c1 |t:12|
Show InChI InChI=1S/C16H12ClN5/c17-12-4-2-1-3-10(12)15-11-7-9(18)5-6-13(11)21-16-14(20-15)8-19-22-16/h1-8H,18H2,(H2,19,21,22)
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n/an/a 34n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of KDR


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
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens (Human))
BDBM50328255
PNG
(5-(2-chlorophenyl)-3-methyl-7-nitro-2,10-dihydrobe...)
Show SMILES Cc1n[nH]c2Nc3ccc(cc3C(=Nc12)c1ccccc1Cl)[N+]([O-])=O |c:13|
Show InChI InChI=1S/C17H12ClN5O2/c1-9-15-17(22-21-9)19-14-7-6-10(23(24)25)8-12(14)16(20-15)11-4-2-3-5-13(11)18/h2-8H,1H3,(H2,19,21,22)
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n/an/a 35n/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-phosphorylation regulated kinase 1A


(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 37n/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
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens (Human))
BDBM50328258
PNG
(CHEMBL1257912 | N-(5-(2-chlorophenyl)-2,10-dihydro...)
Show SMILES CC(=O)Nc1ccc2Nc3[nH]ncc3N=C(c3ccccc3Cl)c2c1 |t:15|
Show InChI InChI=1S/C18H14ClN5O/c1-10(25)21-11-6-7-15-13(8-11)17(12-4-2-3-5-14(12)19)22-16-9-20-24-18(16)23-15/h2-9H,1H3,(H,21,25)(H2,20,23,24)
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n/an/a 38n/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
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(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 39n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of KDR


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))
BDBM50444375
PNG
(CHEMBL3094452)
Show SMILES COc1ncc2cc(C(=O)Nc3cc(ccc3Cl)C(=O)NCc3ccsc3)c(=O)[nH]c2n1
Show InChI InChI=1S/C21H16ClN5O4S/c1-31-21-24-9-13-6-14(20(30)26-17(13)27-21)19(29)25-16-7-12(2-3-15(16)22)18(28)23-8-11-4-5-32-10-11/h2-7,9-10H,8H2,1H3,(H,23,28)(H,25,29)(H,24,26,27,30)
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n/an/a 40n/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
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens (Human))
BDBM50328274
PNG
(7-fluoro-5-(2-fluorophenyl)-3-methyl-2,10-dihydrob...)
Show SMILES Cc1n[nH]c2Nc3ccc(F)cc3C(=Nc12)c1ccccc1F |c:14|
Show InChI InChI=1S/C17H12F2N4/c1-9-15-17(23-22-9)20-14-7-6-10(18)8-12(14)16(21-15)11-4-2-3-5-13(11)19/h2-8H,1H3,(H2,20,22,23)
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n/an/a 40n/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-phosphorylation regulated kinase 1A


(Homo sapiens (Human))
BDBM50444376
PNG
(CHEMBL3094451)
Show SMILES COc1ncc2cc(C(=O)Nc3cc(ccc3Cl)C(=O)NCc3cccs3)c(=O)[nH]c2n1
Show InChI InChI=1S/C21H16ClN5O4S/c1-31-21-24-9-12-7-14(20(30)26-17(12)27-21)19(29)25-16-8-11(4-5-15(16)22)18(28)23-10-13-3-2-6-32-13/h2-9H,10H2,1H3,(H,23,28)(H,25,29)(H,24,26,27,30)
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n/an/a 41n/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
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens (Human))
BDBM50328281
PNG
(CHEMBL1258141 | N'-[5-(2-chlorophenyl)-2,10-dihydr...)
Show SMILES CN(C)S(=O)(=O)Nc1ccc2Nc3[nH]ncc3N=C(c3ccccc3Cl)c2c1 |t:18|
Show InChI InChI=1S/C18H17ClN6O2S/c1-25(2)28(26,27)24-11-7-8-15-13(9-11)17(12-5-3-4-6-14(12)19)21-16-10-20-23-18(16)22-15/h3-10,24H,1-2H3,(H2,20,22,23)
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n/an/a 46n/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-phosphorylation regulated kinase 1A


(Homo sapiens (Human))
BDBM50444383
PNG
(CHEMBL3094444)
Show SMILES COc1ncc2cc(C(=O)Nc3cc(ccc3Cl)C(N)=O)c(=O)[nH]c2n1
Show InChI InChI=1S/C16H12ClN5O4/c1-26-16-19-6-8-4-9(15(25)21-13(8)22-16)14(24)20-11-5-7(12(18)23)2-3-10(11)17/h2-6H,1H3,(H2,18,23)(H,20,24)(H,19,21,22,25)
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n/an/a 47n/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))
BDBM50444380
PNG
(CHEMBL3094447)
Show SMILES COc1ncc2cc(C(=O)Nc3cc(ccc3Cl)C(=O)NCc3ccccc3)c(=O)[nH]c2n1
Show InChI InChI=1S/C23H18ClN5O4/c1-33-23-26-12-15-9-16(22(32)28-19(15)29-23)21(31)27-18-10-14(7-8-17(18)24)20(30)25-11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,25,30)(H,27,31)(H,26,28,29,32)
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n/an/a 48n/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
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens (Human))
BDBM50328269
PNG
(5-(2-chlorophenyl)-7-nitro-3-(pyridin-4-yl)-2,10-d...)
Show SMILES [O-][N+](=O)c1ccc2Nc3[nH]nc(c3N=C(c3ccccc3Cl)c2c1)-c1ccncc1 |t:14|
Show InChI InChI=1S/C21H13ClN6O2/c22-16-4-2-1-3-14(16)19-15-11-13(28(29)30)5-6-17(15)24-21-20(25-19)18(26-27-21)12-7-9-23-10-8-12/h1-11H,(H2,24,26,27)
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n/an/a 50n/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-phosphorylation regulated kinase 1A


(Homo sapiens (Human))
BDBM50444356
PNG
(CHEMBL3094439)
Show SMILES COc1nc(C)c2cc(C(=O)Nc3cc(ccc3Cl)C(=O)NC(CCN)c3ccccc3)c(=O)[nH]c2n1
Show InChI InChI=1S/C26H25ClN6O4/c1-14-17-13-18(25(36)32-22(17)33-26(29-14)37-2)24(35)31-21-12-16(8-9-19(21)27)23(34)30-20(10-11-28)15-6-4-3-5-7-15/h3-9,12-13,20H,10-11,28H2,1-2H3,(H,30,34)(H,31,35)(H,29,32,33,36)
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n/an/a 52n/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
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens (Human))
BDBM50328272
PNG
(5-(2-fluorophenyl)-3-methyl-2,10-dihydrobenzo[e]py...)
Show SMILES Cc1n[nH]c2Nc3ccccc3C(=Nc12)c1ccccc1F |c:13|
Show InChI InChI=1S/C17H13FN4/c1-10-15-17(22-21-10)19-14-9-5-3-7-12(14)16(20-15)11-6-2-4-8-13(11)18/h2-9H,1H3,(H2,19,21,22)
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n/an/a 64n/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))
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 68n/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
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens (Human))
BDBM50328260
PNG
(5-(2-chlorophenyl)-7-nitro-2,10-dihydrobenzo[e]pyr...)
Show SMILES [O-][N+](=O)c1ccc2Nc3[nH]ncc3N=C(c3ccccc3Cl)c2c1 |t:14|
Show InChI InChI=1S/C16H10ClN5O2/c17-12-4-2-1-3-10(12)15-11-7-9(22(23)24)5-6-13(11)20-16-14(19-15)8-18-21-16/h1-8H,(H2,18,20,21)
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n/an/a 70n/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
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50328255
PNG
(5-(2-chlorophenyl)-3-methyl-7-nitro-2,10-dihydrobe...)
Show SMILES Cc1n[nH]c2Nc3ccc(cc3C(=Nc12)c1ccccc1Cl)[N+]([O-])=O |c:13|
Show InChI InChI=1S/C17H12ClN5O2/c1-9-15-17(22-21-9)19-14-7-6-10(23(24)25)8-12(14)16(20-15)11-4-2-3-5-13(11)18/h2-8H,1H3,(H2,19,21,22)
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n/an/a 72n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of KDR


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))
BDBM50444383
PNG
(CHEMBL3094444)
Show SMILES COc1ncc2cc(C(=O)Nc3cc(ccc3Cl)C(N)=O)c(=O)[nH]c2n1
Show InChI InChI=1S/C16H12ClN5O4/c1-26-16-19-6-8-4-9(15(25)21-13(8)22-16)14(24)20-11-5-7(12(18)23)2-3-10(11)17/h2-6H,1H3,(H2,18,23)(H,20,24)(H,19,21,22,25)
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n/an/a 75n/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
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens (Human))
BDBM50328257
PNG
(5-(2-chlorophenyl)-2,10-dihydrobenzo[e]pyrazolo[4,...)
Show SMILES Nc1ccc2Nc3[nH]ncc3N=C(c3ccccc3Cl)c2c1 |t:12|
Show InChI InChI=1S/C16H12ClN5/c17-12-4-2-1-3-10(12)15-11-7-9(18)5-6-13(11)21-16-14(20-15)8-19-22-16/h1-8H,18H2,(H2,19,21,22)
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n/an/a 88n/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
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens (Human))
BDBM50328273
PNG
(7-fluoro-3-methyl-5-phenyl-2,10-dihydrobenzo[e]pyr...)
Show SMILES Cc1n[nH]c2Nc3ccc(F)cc3C(=Nc12)c1ccccc1 |c:14|
Show InChI InChI=1S/C17H13FN4/c1-10-15-17(22-21-10)19-14-8-7-12(18)9-13(14)16(20-15)11-5-3-2-4-6-11/h2-9H,1H3,(H2,19,21,22)
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n/an/a 93n/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))
BDBM50444376
PNG
(CHEMBL3094451)
Show SMILES COc1ncc2cc(C(=O)Nc3cc(ccc3Cl)C(=O)NCc3cccs3)c(=O)[nH]c2n1
Show InChI InChI=1S/C21H16ClN5O4S/c1-31-21-24-9-12-7-14(20(30)26-17(12)27-21)19(29)25-16-8-11(4-5-15(16)22)18(28)23-10-13-3-2-6-32-13/h2-9H,10H2,1H3,(H,23,28)(H,25,29)(H,24,26,27,30)
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n/an/a 96n/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))
BDBM50444385
PNG
(CHEMBL3094442)
Show SMILES COC(=O)c1ccc(Cl)c(NC(=O)c2cc3cnc(OC)nc3[nH]c2=O)c1
Show InChI InChI=1S/C17H13ClN4O5/c1-26-16(25)8-3-4-11(18)12(6-8)20-14(23)10-5-9-7-19-17(27-2)22-13(9)21-15(10)24/h3-7H,1-2H3,(H,20,23)(H,19,21,22,24)
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n/an/a 97n/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)
Dual-specificity tyrosine-regulated kinases 1B


(Homo sapiens (Human))
BDBM50444356
PNG
(CHEMBL3094439)
Show SMILES COc1nc(C)c2cc(C(=O)Nc3cc(ccc3Cl)C(=O)NC(CCN)c3ccccc3)c(=O)[nH]c2n1
Show InChI InChI=1S/C26H25ClN6O4/c1-14-17-13-18(25(36)32-22(17)33-26(29-14)37-2)24(35)31-21-12-16(8-9-19(21)27)23(34)30-20(10-11-28)15-6-4-3-5-7-15/h3-9,12-13,20H,10-11,28H2,1-2H3,(H,30,34)(H,31,35)(H,29,32,33,36)
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n/an/a 101n/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
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens (Human))
BDBM50328271
PNG
(5-(2-chlorophenyl)-3-methyl-2,10-dihydrobenzo[e]py...)
Show SMILES Cc1n[nH]c2Nc3ccccc3C(=Nc12)c1ccccc1Cl |c:13|
Show InChI InChI=1S/C17H13ClN4/c1-10-15-17(22-21-10)19-14-9-5-3-7-12(14)16(20-15)11-6-2-4-8-13(11)18/h2-9H,1H3,(H2,19,21,22)
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n/an/a 105n/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
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