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Compile Data Set for Download or QSAR

Found 31 hits Enz. Inhib. hit(s) with all data for entry = 50049121   
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))
BDBM50234807
PNG
(CHEMBL1738733)
Show SMILES O=C1N=C(Nc2ccccc2)N=C1Cc1ccc2OCOc2c1 |c:12,t:2|
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n/an/a 7.60n/an/an/an/an/an/a



Comenius University in Bratislava

Curated by ChEMBL




Eur J Med Chem 126: 754-761 (2017)


BindingDB Entry DOI: 10.7270/Q2S75JJV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dual specificty protein kinase CLK1


(Homo sapiens (Human))
BDBM6878
PNG
(1-Acyl-1H-[1,2,4]triazole-3,5-diamine Analogue 3n ...)
Show SMILES Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nn1C(=S)Nc1c(F)cccc1F
Show InChI InChI=1S/C15H13F2N7O2S2/c16-10-2-1-3-11(17)12(10)21-15(27)24-13(18)22-14(23-24)20-8-4-6-9(7-5-8)28(19,25)26/h1-7H,(H,21,27)(H2,19,25,26)(H3,18,20,22,23)
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n/an/a 8.90n/an/an/an/an/an/a



Comenius University in Bratislava

Curated by ChEMBL




Eur J Med Chem 126: 754-761 (2017)


BindingDB Entry DOI: 10.7270/Q2S75JJV
More data for this
Ligand-Target Pair
Dual specificty protein kinase CLK1


(Homo sapiens (Human))
BDBM50234808
PNG
(CHEMBL4090007)
Show SMILES CCOC(=O)c1c(\C(=C\N)C#N)c2ccc(Cl)c(Cl)c2n1C
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n/an/a 20n/an/an/an/an/an/a



Comenius University in Bratislava

Curated by ChEMBL




Eur J Med Chem 126: 754-761 (2017)


BindingDB Entry DOI: 10.7270/Q2S75JJV
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK1/CLK4


(Homo sapiens (Human))
BDBM50234809
PNG
(CHEMBL4103030)
Show SMILES CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(o2)-c2ccc3cc(OC)ccc3c2)c1
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n/an/a 20n/an/an/an/an/an/a



Comenius University in Bratislava

Curated by ChEMBL




Eur J Med Chem 126: 754-761 (2017)


BindingDB Entry DOI: 10.7270/Q2S75JJV
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))
BDBM5875
PNG
(2-Anilino-5-aryloxazole 39 | N-[5-(Ethylsulfonyl)-...)
Show SMILES CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(o2)-c2cccc(c2)-c2ccccn2)c1
Show InChI InChI=1S/C23H21N3O4S/c1-3-31(27,28)18-10-11-21(29-2)20(14-18)26-23-25-15-22(30-23)17-8-6-7-16(13-17)19-9-4-5-12-24-19/h4-15H,3H2,1-2H3,(H,25,26)
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n/an/a 22n/an/an/an/an/an/a



Comenius University in Bratislava

Curated by ChEMBL




Eur J Med Chem 126: 754-761 (2017)


BindingDB Entry DOI: 10.7270/Q2S75JJV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50234811
PNG
(CHEMBL4086603)
Show SMILES CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(o2)-c2ccc(CC#N)c(c2)-c2ccccn2)c1
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n/an/a 23n/an/an/an/an/an/a



Comenius University in Bratislava

Curated by ChEMBL




Eur J Med Chem 126: 754-761 (2017)


BindingDB Entry DOI: 10.7270/Q2S75JJV
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK3


(Homo sapiens (Human))
BDBM6878
PNG
(1-Acyl-1H-[1,2,4]triazole-3,5-diamine Analogue 3n ...)
Show SMILES Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nn1C(=S)Nc1c(F)cccc1F
Show InChI InChI=1S/C15H13F2N7O2S2/c16-10-2-1-3-11(17)12(10)21-15(27)24-13(18)22-14(23-24)20-8-4-6-9(7-5-8)28(19,25)26/h1-7H,(H,21,27)(H2,19,25,26)(H3,18,20,22,23)
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n/an/a 29n/an/an/an/an/an/a



Comenius University in Bratislava

Curated by ChEMBL




Eur J Med Chem 126: 754-761 (2017)


BindingDB Entry DOI: 10.7270/Q2S75JJV
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK1/CLK4


(Homo sapiens (Human))
BDBM50234812
PNG
(CHEMBL4078755)
Show SMILES CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(o2)-c2cc3ccccc3s2)c1
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n/an/a 30n/an/an/an/an/an/a



Comenius University in Bratislava

Curated by ChEMBL




Eur J Med Chem 126: 754-761 (2017)


BindingDB Entry DOI: 10.7270/Q2S75JJV
More data for this
Ligand-Target Pair
Dual-specificity tyrosine-regulated kinases 1B


(Homo sapiens (Human))
BDBM50234807
PNG
(CHEMBL1738733)
Show SMILES O=C1N=C(Nc2ccccc2)N=C1Cc1ccc2OCOc2c1 |c:12,t:2|
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n/an/a 37n/an/an/an/an/an/a



Comenius University in Bratislava

Curated by ChEMBL




Eur J Med Chem 126: 754-761 (2017)


BindingDB Entry DOI: 10.7270/Q2S75JJV
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK1/CLK4


(Homo sapiens (Human))
BDBM50234810
PNG
(CHEMBL4065167)
Show SMILES CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(\C=C\c3ccccc3)o2)c1
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n/an/a 40n/an/an/an/an/an/a



Comenius University in Bratislava

Curated by ChEMBL




Eur J Med Chem 126: 754-761 (2017)


BindingDB Entry DOI: 10.7270/Q2S75JJV
More data for this
Ligand-Target Pair
Dual-specificity tyrosine-phosphorylation regulated kinase 1A


(Homo sapiens (Human))
BDBM50234808
PNG
(CHEMBL4090007)
Show SMILES CCOC(=O)c1c(\C(=C\N)C#N)c2ccc(Cl)c(Cl)c2n1C
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n/an/a 55n/an/an/an/an/an/a



Comenius University in Bratislava

Curated by ChEMBL




Eur J Med Chem 126: 754-761 (2017)


BindingDB Entry DOI: 10.7270/Q2S75JJV
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK1/CLK4


(Homo sapiens (Human))
BDBM50234811
PNG
(CHEMBL4086603)
Show SMILES CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(o2)-c2ccc(CC#N)c(c2)-c2ccccn2)c1
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n/an/a 80n/an/an/an/an/an/a



Comenius University in Bratislava

Curated by ChEMBL




Eur J Med Chem 126: 754-761 (2017)


BindingDB Entry DOI: 10.7270/Q2S75JJV
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk2


(Homo sapiens (Human))
BDBM50363645
PNG
(DEBROMOHYMENIALDISINE)
Show SMILES NC1=NC(C(=O)N1)=C1CCNC(=O)c2[nH]ccc12 |w:7.8,t:1|
Show InChI InChI=1S/C11H11N5O2/c12-11-15-8(10(18)16-11)6-2-4-14-9(17)7-5(6)1-3-13-7/h1,3,13H,2,4H2,(H,14,17)(H3,12,15,16,18)
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n/an/a 183n/an/an/an/an/an/a



Comenius University in Bratislava

Curated by ChEMBL




Eur J Med Chem 126: 754-761 (2017)


BindingDB Entry DOI: 10.7270/Q2S75JJV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-Dependent Kinase 9 (CDK9)


(Homo sapiens (Human))
BDBM50234810
PNG
(CHEMBL4065167)
Show SMILES CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(\C=C\c3ccccc3)o2)c1
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n/an/a 200n/an/an/an/an/an/a



Comenius University in Bratislava

Curated by ChEMBL




Eur J Med Chem 126: 754-761 (2017)


BindingDB Entry DOI: 10.7270/Q2S75JJV
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM6878
PNG
(1-Acyl-1H-[1,2,4]triazole-3,5-diamine Analogue 3n ...)
Show SMILES Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nn1C(=S)Nc1c(F)cccc1F
Show InChI InChI=1S/C15H13F2N7O2S2/c16-10-2-1-3-11(17)12(10)21-15(27)24-13(18)22-14(23-24)20-8-4-6-9(7-5-8)28(19,25)26/h1-7H,(H,21,27)(H2,19,25,26)(H3,18,20,22,23)
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n/an/a 210n/an/an/an/an/an/a



Comenius University in Bratislava

Curated by ChEMBL




Eur J Med Chem 126: 754-761 (2017)


BindingDB Entry DOI: 10.7270/Q2S75JJV
More data for this
Ligand-Target Pair
Dual-specificity tyrosine-phosphorylation regulated kinase 1A


(Homo sapiens (Human))
BDBM50234812
PNG
(CHEMBL4078755)
Show SMILES CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(o2)-c2cc3ccccc3s2)c1
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n/an/a 500n/an/an/an/an/an/a



Comenius University in Bratislava

Curated by ChEMBL




Eur J Med Chem 126: 754-761 (2017)


BindingDB Entry DOI: 10.7270/Q2S75JJV
More data for this
Ligand-Target Pair
CDC2-like kinase 3 (CLK3)


(Homo sapiens (Human))
BDBM50234808
PNG
(CHEMBL4090007)
Show SMILES CCOC(=O)c1c(\C(=C\N)C#N)c2ccc(Cl)c(Cl)c2n1C
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n/an/a 530n/an/an/an/an/an/a



Comenius University in Bratislava

Curated by ChEMBL




Eur J Med Chem 126: 754-761 (2017)


BindingDB Entry DOI: 10.7270/Q2S75JJV
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50363645
PNG
(DEBROMOHYMENIALDISINE)
Show SMILES NC1=NC(C(=O)N1)=C1CCNC(=O)c2[nH]ccc12 |w:7.8,t:1|
Show InChI InChI=1S/C11H11N5O2/c12-11-15-8(10(18)16-11)6-2-4-14-9(17)7-5(6)1-3-13-7/h1,3,13H,2,4H2,(H,14,17)(H3,12,15,16,18)
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n/an/a 725n/an/an/an/an/an/a



Comenius University in Bratislava

Curated by ChEMBL




Eur J Med Chem 126: 754-761 (2017)


BindingDB Entry DOI: 10.7270/Q2S75JJV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dual-specificity tyrosine-phosphorylation regulated kinase 1A


(Homo sapiens (Human))
BDBM50234809
PNG
(CHEMBL4103030)
Show SMILES CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(o2)-c2ccc3cc(OC)ccc3c2)c1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Comenius University in Bratislava

Curated by ChEMBL




Eur J Med Chem 126: 754-761 (2017)


BindingDB Entry DOI: 10.7270/Q2S75JJV
More data for this
Ligand-Target Pair
Dual-specificity tyrosine-phosphorylation regulated kinase 1A


(Homo sapiens (Human))
BDBM50234810
PNG
(CHEMBL4065167)
Show SMILES CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(\C=C\c3ccccc3)o2)c1
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n/an/a 7.00E+3n/an/an/an/an/an/a



Comenius University in Bratislava

Curated by ChEMBL




Eur J Med Chem 126: 754-761 (2017)


BindingDB Entry DOI: 10.7270/Q2S75JJV
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM50234810
PNG
(CHEMBL4065167)
Show SMILES CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(\C=C\c3ccccc3)o2)c1
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n/an/a 7.50E+3n/an/an/an/an/an/a



Comenius University in Bratislava

Curated by ChEMBL




Eur J Med Chem 126: 754-761 (2017)


BindingDB Entry DOI: 10.7270/Q2S75JJV
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK2


(Homo sapiens (Human))
BDBM4814
PNG
(CHEMBL535 | N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fl...)
Show SMILES CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C
Show InChI InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-
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n/an/an/a 20n/an/an/an/an/a



Comenius University in Bratislava

Curated by ChEMBL




Eur J Med Chem 126: 754-761 (2017)


BindingDB Entry DOI: 10.7270/Q2S75JJV
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK1/CLK4


(Homo sapiens (Human))
BDBM50237710
PNG
(4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifl...)
Show SMILES Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37)
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n/an/an/a 2.10E+3n/an/an/an/an/a



Comenius University in Bratislava

Curated by ChEMBL




Eur J Med Chem 126: 754-761 (2017)


BindingDB Entry DOI: 10.7270/Q2S75JJV
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK3


(Homo sapiens (Human))
BDBM4552
PNG
(4-[(2,4-Dichloro-5-methoxyphenyl)amino]-6-methoxy-...)
Show SMILES COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl
Show InChI InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31)
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n/an/an/a 300n/an/an/an/an/a



Comenius University in Bratislava

Curated by ChEMBL




Eur J Med Chem 126: 754-761 (2017)


BindingDB Entry DOI: 10.7270/Q2S75JJV
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK4


(Homo sapiens (Human))
BDBM4814
PNG
(CHEMBL535 | N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fl...)
Show SMILES CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C
Show InChI InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-
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n/an/an/a 29n/an/an/an/an/a



Comenius University in Bratislava

Curated by ChEMBL




Eur J Med Chem 126: 754-761 (2017)


BindingDB Entry DOI: 10.7270/Q2S75JJV
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK2


(Homo sapiens (Human))
BDBM50355501
PNG
(INCB-018424 | RUXOLITINIB | RUXOLITINIB PHOSPHATE ...)
Show SMILES N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12 |r|
Show InChI InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1
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n/an/an/a 460n/an/an/an/an/a



Comenius University in Bratislava

Curated by ChEMBL




Eur J Med Chem 126: 754-761 (2017)


BindingDB Entry DOI: 10.7270/Q2S75JJV
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK2


(Homo sapiens (Human))
BDBM4552
PNG
(4-[(2,4-Dichloro-5-methoxyphenyl)amino]-6-methoxy-...)
Show SMILES COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl
Show InChI InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31)
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n/an/an/a 1.70E+3n/an/an/an/an/a



Comenius University in Bratislava

Curated by ChEMBL




Eur J Med Chem 126: 754-761 (2017)


BindingDB Entry DOI: 10.7270/Q2S75JJV
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK4


(Homo sapiens (Human))
BDBM13530
PNG
(4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[...)
Show SMILES CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1
Show InChI InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)
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n/an/an/a 2.10E+3n/an/an/an/an/a



Comenius University in Bratislava

Curated by ChEMBL




Eur J Med Chem 126: 754-761 (2017)


BindingDB Entry DOI: 10.7270/Q2S75JJV
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK4


(Homo sapiens (Human))
BDBM50355501
PNG
(INCB-018424 | RUXOLITINIB | RUXOLITINIB PHOSPHATE ...)
Show SMILES N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12 |r|
Show InChI InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1
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n/an/an/a 1.70E+3n/an/an/an/an/a



Comenius University in Bratislava

Curated by ChEMBL




Eur J Med Chem 126: 754-761 (2017)


BindingDB Entry DOI: 10.7270/Q2S75JJV
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK1/CLK4


(Homo sapiens (Human))
BDBM4552
PNG
(4-[(2,4-Dichloro-5-methoxyphenyl)amino]-6-methoxy-...)
Show SMILES COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl
Show InChI InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31)
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n/an/an/a 600n/an/an/an/an/a



Comenius University in Bratislava

Curated by ChEMBL




Eur J Med Chem 126: 754-761 (2017)


BindingDB Entry DOI: 10.7270/Q2S75JJV
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK1/CLK4


(Homo sapiens (Human))
BDBM4814
PNG
(CHEMBL535 | N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fl...)
Show SMILES CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C
Show InChI InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-
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n/an/an/a 22n/an/an/an/an/a



Comenius University in Bratislava

Curated by ChEMBL




Eur J Med Chem 126: 754-761 (2017)


BindingDB Entry DOI: 10.7270/Q2S75JJV
More data for this
Ligand-Target Pair