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Compile Data Set for Download or QSAR

Found 1114 hits with Last Name = 'ashton' and Initial = 's'   
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
Thymidine phosphorylase


(Homo sapiens (Human))		BDBM20079
PNG
(5-chloro-6-[(2-iminopyrrolidin-1-yl)methyl]-1,2,3,...)
Show SMILES Clc1c(CN2CCCC2=N)[nH]c(=O)[nH]c1=O
Show InChI InChI=1S/C9H11ClN4O2/c10-7-5(12-9(16)13-8(7)15)4-14-3-1-2-6(14)11/h11H,1-4H2,(H2,12,13,15,16)
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 20n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibitory activity against thymidine phosphorylase

J Med Chem 48: 392-402 (2005)


Article DOI: 10.1021/jm049494r
BindingDB Entry DOI: 10.7270/Q2445N8K
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Thymidine phosphorylase


(Escherichia coli)		BDBM50122770
PNG
(6-Amino-5-bromo-1H-pyrimidine-2,4-dione | 6-Amino-...)
Show SMILES Nc1[nH]c(=O)[nH]c(=O)c1Br
Show InChI InChI=1S/C4H4BrN3O2/c5-1-2(6)7-4(10)8-3(1)9/h(H4,6,7,8,9,10)
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 800n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibitory activity against Escherichia coli thymidine phosphorylase

J Med Chem 48: 392-402 (2005)


Article DOI: 10.1021/jm049494r
BindingDB Entry DOI: 10.7270/Q2445N8K
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 3


(Homo sapiens (Human))		BDBM50362065
PNG
(CHEMBL1940109)
Show SMILES COCCOc1cc2ncnc(Oc3cnn(CC(=O)Nc4cccc(OC)c4)c3)c2cc1OC
Show InChI InChI=1S/C24H25N5O6/c1-31-7-8-34-22-11-20-19(10-21(22)33-3)24(26-15-25-20)35-18-12-27-29(13-18)14-23(30)28-16-5-4-6-17(9-16)32-2/h4-6,9-13,15H,7-8,14H2,1-3H3,(H,28,30)
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n/an/a 0.200n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of VEGFR3 phosphorylation by cell based assay

Bioorg Med Chem Lett 22: 262-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.019
BindingDB Entry DOI: 10.7270/Q24F1R6H
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50362061
PNG
(CHEMBL1940103)
Show SMILES COc1cc2ncnc(Nc3cnn(CC(=O)Nc4cccc(F)c4)c3)c2cc1OC
Show InChI InChI=1S/C21H19FN6O3/c1-30-18-7-16-17(8-19(18)31-2)23-12-24-21(16)27-15-9-25-28(10-15)11-20(29)26-14-5-3-4-13(22)6-14/h3-10,12H,11H2,1-2H3,(H,26,29)(H,23,24,27)
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n/an/a<0.200n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of aurora-B

Bioorg Med Chem Lett 22: 262-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.019
BindingDB Entry DOI: 10.7270/Q24F1R6H
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))		BDBM50381945
PNG
(CHEMBL2023477)
Show SMILES COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1CC(=O)Nc1noc(C)c1C
Show InChI InChI=1S/C25H25N3O6/c1-14-15(2)34-28-25(14)27-24(29)10-16-6-7-17(11-21(16)30-3)33-20-8-9-26-19-13-23(32-5)22(31-4)12-18(19)20/h6-9,11-13H,10H2,1-5H3,(H,27,28,29)
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n/an/a 0.200n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta

Bioorg Med Chem Lett 22: 3050-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.074
BindingDB Entry DOI: 10.7270/Q298881Z
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))		BDBM50381946
PNG
(CHEMBL2023485)
Show SMILES CCc1cc(NC(=O)Cc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)cc2OC)[nH]n1
Show InChI InChI=1S/C25H26N4O5/c1-5-16-11-24(29-28-16)27-25(30)10-15-6-7-17(12-21(15)31-2)34-20-8-9-26-19-14-23(33-4)22(32-3)13-18(19)20/h6-9,11-14H,5,10H2,1-4H3,(H2,27,28,29,30)
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n/an/a 0.200n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta

Bioorg Med Chem Lett 22: 3050-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.074
BindingDB Entry DOI: 10.7270/Q298881Z
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))		BDBM50362065
PNG
(CHEMBL1940109)
Show SMILES COCCOc1cc2ncnc(Oc3cnn(CC(=O)Nc4cccc(OC)c4)c3)c2cc1OC
Show InChI InChI=1S/C24H25N5O6/c1-31-7-8-34-22-11-20-19(10-21(22)33-3)24(26-15-25-20)35-18-12-27-29(13-18)14-23(30)28-16-5-4-6-17(9-16)32-2/h4-6,9-13,15H,7-8,14H2,1-3H3,(H,28,30)
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n/an/a 0.300n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta phosphorylation by cell based assay

Bioorg Med Chem Lett 22: 262-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.019
BindingDB Entry DOI: 10.7270/Q24F1R6H
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))		BDBM50381931
PNG
(CHEMBL2023476)
Show SMILES COc1ccc2c(Oc3ccc(CC(=O)Nc4ncc(C)s4)c(OC)c3)ccnc2c1
Show InChI InChI=1S/C23H21N3O4S/c1-14-13-25-23(31-14)26-22(27)10-15-4-5-17(12-21(15)29-3)30-20-8-9-24-19-11-16(28-2)6-7-18(19)20/h4-9,11-13H,10H2,1-3H3,(H,25,26,27)
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n/an/a 0.300n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta

Bioorg Med Chem Lett 22: 3050-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.074
BindingDB Entry DOI: 10.7270/Q298881Z
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 3


(Homo sapiens (Human))		BDBM50362064
PNG
(CHEMBL1940108)
Show SMILES COc1cccc(NC(=O)Cn2cc(Oc3ncnc4cc(OC)c(OC)cc34)cn2)c1
Show InChI InChI=1S/C22H21N5O5/c1-29-15-6-4-5-14(7-15)26-21(28)12-27-11-16(10-25-27)32-22-17-8-19(30-2)20(31-3)9-18(17)23-13-24-22/h4-11,13H,12H2,1-3H3,(H,26,28)
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n/an/a 0.400n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of VEGFR3 phosphorylation by cell based assay

Bioorg Med Chem Lett 22: 262-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.019
BindingDB Entry DOI: 10.7270/Q24F1R6H
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))		BDBM50362089
PNG
(CHEMBL1940273)
Show SMILES CCn1cc(NC(=O)Cc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)cc2)cn1
Show InChI InChI=1S/C24H24N4O4/c1-4-28-15-17(14-26-28)27-24(29)11-16-5-7-18(8-6-16)32-21-9-10-25-20-13-23(31-3)22(30-2)12-19(20)21/h5-10,12-15H,4,11H2,1-3H3,(H,27,29)
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n/an/a 0.400n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta phosphorylation by cell based assay

Bioorg Med Chem Lett 22: 262-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.019
BindingDB Entry DOI: 10.7270/Q24F1R6H
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))		BDBM50381947
PNG
(CHEMBL2023482)
Show SMILES CCc1cc(NC(=O)Cc2ccc(Oc3ccnc4cc(OC)ccc34)cc2OC)no1
Show InChI InChI=1S/C24H23N3O5/c1-4-16-14-23(27-32-16)26-24(28)11-15-5-6-18(13-22(15)30-3)31-21-9-10-25-20-12-17(29-2)7-8-19(20)21/h5-10,12-14H,4,11H2,1-3H3,(H,26,27,28)
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n/an/a 0.400n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta

Bioorg Med Chem Lett 22: 3050-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.074
BindingDB Entry DOI: 10.7270/Q298881Z
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))		BDBM50381948
PNG
(CHEMBL2023486)
Show SMILES CCc1cc(NC(=O)Cc2ccc(Oc3ccnc4cc(OC)ccc34)cc2OC)[nH]n1
Show InChI InChI=1S/C24H24N4O4/c1-4-16-12-23(28-27-16)26-24(29)11-15-5-6-18(14-22(15)31-3)32-21-9-10-25-20-13-17(30-2)7-8-19(20)21/h5-10,12-14H,4,11H2,1-3H3,(H2,26,27,28,29)
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n/an/a 0.5n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta

Bioorg Med Chem Lett 22: 3050-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.074
BindingDB Entry DOI: 10.7270/Q298881Z
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50322823
PNG
((S)-N-(4-(3-chloro-4-fluorophenylamino)-7-(tetrahy...)
Show SMILES CN(C)C\C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1 |r|
Show InChI InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1
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n/an/a 0.570n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of EGFR exon 19 deletion activating mutant phosphorylation in human PC9 cells after 2 hrs by fluorescence assay

J Med Chem 56: 7025-48 (2013)


Article DOI: 10.1021/jm400822z
BindingDB Entry DOI: 10.7270/Q2PN98KQ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM112499
PNG
(DACOMITINIB | US8623883, No. 2 | WO2022090481, Exa...)
Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CN1CCCCC1
Show InChI InChI=1S/C24H25ClFN5O2/c1-33-22-14-20-17(24(28-15-27-20)29-16-7-8-19(26)18(25)12-16)13-21(22)30-23(32)6-5-11-31-9-3-2-4-10-31/h5-8,12-15H,2-4,9-11H2,1H3,(H,30,32)(H,27,28,29)/b6-5+
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n/an/a 0.630n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of EGFR exon 19 deletion activating mutant phosphorylation in human PC9 cells after 2 hrs by fluorescence assay

J Med Chem 56: 7025-48 (2013)


Article DOI: 10.1021/jm400822z
BindingDB Entry DOI: 10.7270/Q2PN98KQ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))		BDBM50381949
PNG
(CHEMBL2023118)
Show SMILES CCn1cc(NC(=O)Cc2ccc(Oc3ccnc4cc(OC)ccc34)cc2OC)cn1
Show InChI InChI=1S/C24H24N4O4/c1-4-28-15-17(14-26-28)27-24(29)11-16-5-6-19(13-23(16)31-3)32-22-9-10-25-21-12-18(30-2)7-8-20(21)22/h5-10,12-15H,4,11H2,1-3H3,(H,27,29)
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n/an/a 0.700n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta

Bioorg Med Chem Lett 22: 3050-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.074
BindingDB Entry DOI: 10.7270/Q298881Z
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))		BDBM50362064
PNG
(CHEMBL1940108)
Show SMILES COc1cccc(NC(=O)Cn2cc(Oc3ncnc4cc(OC)c(OC)cc34)cn2)c1
Show InChI InChI=1S/C22H21N5O5/c1-29-15-6-4-5-14(7-15)26-21(28)12-27-11-16(10-25-27)32-22-17-8-19(30-2)20(31-3)9-18(17)23-13-24-22/h4-11,13H,12H2,1-3H3,(H,26,28)
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n/an/a 0.800n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta phosphorylation by cell based assay

Bioorg Med Chem Lett 22: 262-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.019
BindingDB Entry DOI: 10.7270/Q24F1R6H
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))		BDBM50362075
PNG
(CHEMBL1940259)
Show SMILES COc1cccc(NC(=O)Cc2ccc(Oc3ncnc4cc(OC)c(OC)cc34)cc2)c1
Show InChI InChI=1S/C25H23N3O5/c1-30-19-6-4-5-17(12-19)28-24(29)11-16-7-9-18(10-8-16)33-25-20-13-22(31-2)23(32-3)14-21(20)26-15-27-25/h4-10,12-15H,11H2,1-3H3,(H,28,29)
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n/an/a 0.900n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta phosphorylation by cell based assay

Bioorg Med Chem Lett 22: 262-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.019
BindingDB Entry DOI: 10.7270/Q24F1R6H
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))		BDBM50381923
PNG
(CHEMBL2023117)
Show SMILES CCn1cc(NC(=O)Cc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)cc2OC)cn1
Show InChI InChI=1S/C25H26N4O5/c1-5-29-15-17(14-27-29)28-25(30)10-16-6-7-18(11-22(16)31-2)34-21-8-9-26-20-13-24(33-4)23(32-3)12-19(20)21/h6-9,11-15H,5,10H2,1-4H3,(H,28,30)
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n/an/a 0.900n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta

Bioorg Med Chem Lett 22: 3050-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.074
BindingDB Entry DOI: 10.7270/Q298881Z
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))		BDBM50362068
PNG
(CHEMBL1940112)
Show SMILES COc1cccc(NC(=O)Cn2cc(Oc3ncnc4cc(OCCN5CCCC5)c(OC)cc34)cn2)c1
Show InChI InChI=1S/C27H30N6O5/c1-35-20-7-5-6-19(12-20)31-26(34)17-33-16-21(15-30-33)38-27-22-13-24(36-2)25(14-23(22)28-18-29-27)37-11-10-32-8-3-4-9-32/h5-7,12-16,18H,3-4,8-11,17H2,1-2H3,(H,31,34)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta phosphorylation by cell based assay

Bioorg Med Chem Lett 22: 262-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.019
BindingDB Entry DOI: 10.7270/Q24F1R6H
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))		BDBM50381936
PNG
(CHEMBL2023478)
Show SMILES COc1ccc2c(Oc3ccc(CC(=O)Nc4noc(C)c4C)c(OC)c3)ccnc2c1
Show InChI InChI=1S/C24H23N3O5/c1-14-15(2)32-27-24(14)26-23(28)11-16-5-6-18(13-22(16)30-4)31-21-9-10-25-20-12-17(29-3)7-8-19(20)21/h5-10,12-13H,11H2,1-4H3,(H,26,27,28)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta

Bioorg Med Chem Lett 22: 3050-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.074
BindingDB Entry DOI: 10.7270/Q298881Z
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50177903
PNG
(CHEMBL3814825)
Show SMILES CN1CCC(CC1)n1cc(cn1)-c1cnc(N)c(n1)-c1nc2ccccc2n1-c1cccc(NC(=O)C=C)c1
Show InChI InChI=1S/C29H29N9O/c1-3-26(39)33-20-7-6-8-22(15-20)38-25-10-5-4-9-23(25)35-29(38)27-28(30)31-17-24(34-27)19-16-32-37(18-19)21-11-13-36(2)14-12-21/h3-10,15-18,21H,1,11-14H2,2H3,(H2,30,31)(H,33,39)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal GST-tagged human EGFR T790M/L858R double mutant using biotinylated TK substrate incubated for 50 mins by HTRF as...

ACS Med Chem Lett 7: 514-9 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00058
BindingDB Entry DOI: 10.7270/Q2474CSN
More data for this
Ligand-Target Pair
Hexokinase-4


(Homo sapiens (Human))		BDBM50054107
PNG
(CHEMBL3319533)
Show SMILES Cn1cc(cn1)-c1cc(cnc1N1CCN(CC1)S(=O)(=O)c1ccc(N)nc1)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C21H21F6N7O3S/c1-32-12-13(9-31-32)16-8-14(19(35,20(22,23)24)21(25,26)27)10-30-18(16)33-4-6-34(7-5-33)38(36,37)15-2-3-17(28)29-11-15/h2-3,8-12,35H,4-7H2,1H3,(H2,28,29)
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Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein...

J Med Chem 57: 5949-64 (2014)


Article DOI: 10.1021/jm5001979
BindingDB Entry DOI: 10.7270/Q2J67JJ3
More data for this
Ligand-Target Pair
Insulin-like growth factor 1 receptor


(Homo sapiens (Human))		BDBM50029670
PNG
(CHEMBL2426277 | US10227342, Example 26)
Show SMILES COc1cc(N2CCN(C)CC2)c(NC(=O)C=C)cc1Nc1ncc(Cl)c(n1)-c1cnn2ccccc12
Show InChI InChI=1S/C26H27ClN8O2/c1-4-24(36)30-19-13-20(23(37-3)14-22(19)34-11-9-33(2)10-12-34)31-26-28-16-18(27)25(32-26)17-15-29-35-8-6-5-7-21(17)35/h4-8,13-16H,1,9-12H2,2-3H3,(H,30,36)(H,28,31,32)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of IGF1R (unknown origin)

J Med Chem 57: 8249-67 (2014)


Article DOI: 10.1021/jm500973a
BindingDB Entry DOI: 10.7270/Q2ZS2Z4C
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))		BDBM50362066
PNG
(CHEMBL1940110)
Show SMILES COCCOc1cc2c(Oc3cnn(CC(=O)Nc4cccc(OC)c4)c3)ncnc2cc1OC
Show InChI InChI=1S/C24H25N5O6/c1-31-7-8-34-22-10-19-20(11-21(22)33-3)25-15-26-24(19)35-18-12-27-29(13-18)14-23(30)28-16-5-4-6-17(9-16)32-2/h4-6,9-13,15H,7-8,14H2,1-3H3,(H,28,30)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta phosphorylation by cell based assay

Bioorg Med Chem Lett 22: 262-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.019
BindingDB Entry DOI: 10.7270/Q24F1R6H
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))		BDBM50362069
PNG
(CHEMBL1940113)
Show SMILES COc1cccc(NC(=O)Cn2cc(Oc3ncnc4cc(OC)cc(OC)c34)cn2)c1
Show InChI InChI=1S/C22H21N5O5/c1-29-15-6-4-5-14(7-15)26-20(28)12-27-11-17(10-25-27)32-22-21-18(23-13-24-22)8-16(30-2)9-19(21)31-3/h4-11,13H,12H2,1-3H3,(H,26,28)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta phosphorylation by cell based assay

Bioorg Med Chem Lett 22: 262-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.019
BindingDB Entry DOI: 10.7270/Q24F1R6H
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))		BDBM50362070
PNG
(CHEMBL1940114)
Show SMILES COc1cccc(NC(=O)Cn2cc(Oc3ccnc4cc(OC)c(cc34)C#N)cn2)c1
Show InChI InChI=1S/C23H19N5O4/c1-30-17-5-3-4-16(9-17)27-23(29)14-28-13-18(12-26-28)32-21-6-7-25-20-10-22(31-2)15(11-24)8-19(20)21/h3-10,12-13H,14H2,1-2H3,(H,27,29)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta phosphorylation by cell based assay

Bioorg Med Chem Lett 22: 262-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.019
BindingDB Entry DOI: 10.7270/Q24F1R6H
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))		BDBM50362071
PNG
(CHEMBL1940115)
Show SMILES COc1cccc(NC(=O)Cn2cc(Oc3ccnc4cc(OC)c(OC)cc34)cn2)c1
Show InChI InChI=1S/C23H22N4O5/c1-29-16-6-4-5-15(9-16)26-23(28)14-27-13-17(12-25-27)32-20-7-8-24-19-11-22(31-3)21(30-2)10-18(19)20/h4-13H,14H2,1-3H3,(H,26,28)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta phosphorylation by cell based assay

Bioorg Med Chem Lett 22: 262-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.019
BindingDB Entry DOI: 10.7270/Q24F1R6H
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))		BDBM50381930
PNG
(CHEMBL2023495)
Show SMILES CCn1cc(NC(=O)Cc2ncc(Oc3ccnc4cc(OC)ccc34)cc2OC)cn1
Show InChI InChI=1S/C23H23N5O4/c1-4-28-14-15(12-26-28)27-23(29)11-20-22(31-3)10-17(13-25-20)32-21-7-8-24-19-9-16(30-2)5-6-18(19)21/h5-10,12-14H,4,11H2,1-3H3,(H,27,29)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta

Bioorg Med Chem Lett 22: 3050-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.074
BindingDB Entry DOI: 10.7270/Q298881Z
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein kinase FLT3


(Homo sapiens (Human))		BDBM50362064
PNG
(CHEMBL1940108)
Show SMILES COc1cccc(NC(=O)Cn2cc(Oc3ncnc4cc(OC)c(OC)cc34)cn2)c1
Show InChI InChI=1S/C22H21N5O5/c1-29-15-6-4-5-14(7-15)26-21(28)12-27-11-16(10-25-27)32-22-17-8-19(30-2)20(31-3)9-18(17)23-13-24-22/h4-11,13H,12H2,1-3H3,(H,26,28)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of FLT3 phosphorylation by cell based assay

Bioorg Med Chem Lett 22: 262-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.019
BindingDB Entry DOI: 10.7270/Q24F1R6H
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein kinase FLT3


(Homo sapiens (Human))		BDBM50362065
PNG
(CHEMBL1940109)
Show SMILES COCCOc1cc2ncnc(Oc3cnn(CC(=O)Nc4cccc(OC)c4)c3)c2cc1OC
Show InChI InChI=1S/C24H25N5O6/c1-31-7-8-34-22-11-20-19(10-21(22)33-3)24(26-15-25-20)35-18-12-27-29(13-18)14-23(30)28-16-5-4-6-17(9-16)32-2/h4-6,9-13,15H,7-8,14H2,1-3H3,(H,28,30)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of FLT3 phosphorylation by cell based assay

Bioorg Med Chem Lett 22: 262-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.019
BindingDB Entry DOI: 10.7270/Q24F1R6H
More data for this
Ligand-Target Pair
Hexokinase-4


(Homo sapiens (Human))		BDBM50447276
PNG
(CHEMBL3113985)
Show SMILES CC(O)(c1ccc(cc1)N1CCN(C[C@@H]1CN1C2CCC1COC2)S(=O)(=O)c1cccs1)C(F)(F)F |r|
Show InChI InChI=1S/C24H30F3N3O4S2/c1-23(31,24(25,26)27)17-4-6-18(7-5-17)29-11-10-28(36(32,33)22-3-2-12-35-22)13-21(29)14-30-19-8-9-20(30)16-34-15-19/h2-7,12,19-21,31H,8-11,13-16H2,1H3/t19?,20?,21-,23?/m1/s1
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP incubated for 20 mins prior to addition of fluorescein-labeled ...

J Med Chem 57: 325-38 (2014)


Article DOI: 10.1021/jm4016747
BindingDB Entry DOI: 10.7270/Q2Q241Q5
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))		BDBM50381924
PNG
(CHEMBL2023484)
Show SMILES CCc1cn[nH]c1NC(=O)Cc1ccc(Oc2ccnc3cc(OC)ccc23)cc1OC
Show InChI InChI=1S/C24H24N4O4/c1-4-15-14-26-28-24(15)27-23(29)11-16-5-6-18(13-22(16)31-3)32-21-9-10-25-20-12-17(30-2)7-8-19(20)21/h5-10,12-14H,4,11H2,1-3H3,(H2,26,27,28,29)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta

Bioorg Med Chem Lett 22: 3050-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.074
BindingDB Entry DOI: 10.7270/Q298881Z
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50102078
PNG
(CHEMBL56936 | N-{2-[4-(3-Chloro-4-fluoro-phenylami...)
Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCNCCN(C)C
Show InChI InChI=1S/C21H25ClFN5O2/c1-28(2)8-6-24-7-9-30-20-11-15-18(12-19(20)29-3)25-13-26-21(15)27-14-4-5-17(23)16(22)10-14/h4-5,10-13,24H,6-9H2,1-3H3,(H,25,26,27)
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AstraZeneca

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Epidermal growth factor receptor (EGFR-TK) from A431 vulval squamous carcinoma cells using TKI assay

Bioorg Med Chem Lett 11: 1911-4 (2001)


BindingDB Entry DOI: 10.7270/Q2XD1261
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))		BDBM50362063
PNG
(CHEMBL1940107)
Show SMILES COc1cc2ncnc(Oc3cnn(CC(=O)Nc4ccc(cn4)N(C)C)c3)c2cc1OC
Show InChI InChI=1S/C22H23N7O4/c1-28(2)14-5-6-20(23-9-14)27-21(30)12-29-11-15(10-26-29)33-22-16-7-18(31-3)19(32-4)8-17(16)24-13-25-22/h5-11,13H,12H2,1-4H3,(H,23,27,30)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta phosphorylation by cell based assay

Bioorg Med Chem Lett 22: 262-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.019
BindingDB Entry DOI: 10.7270/Q24F1R6H
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))		BDBM50362067
PNG
(CHEMBL1940111)
Show SMILES COc1cccc(NC(=O)Cn2cc(Oc3ncnc4cc(OC)c(OCCN5CCCCC5)cc34)cn2)c1
Show InChI InChI=1S/C28H32N6O5/c1-36-21-8-6-7-20(13-21)32-27(35)18-34-17-22(16-31-34)39-28-23-14-26(25(37-2)15-24(23)29-19-30-28)38-12-11-33-9-4-3-5-10-33/h6-8,13-17,19H,3-5,9-12,18H2,1-2H3,(H,32,35)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta phosphorylation by cell based assay

Bioorg Med Chem Lett 22: 262-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.019
BindingDB Entry DOI: 10.7270/Q24F1R6H
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))		BDBM50362088
PNG
(CHEMBL1940272)
Show SMILES CCn1cc(NC(=O)Cc2ccc(Oc3ncnc4cc(OC)c(OC)cc34)cc2)cn1
Show InChI InChI=1S/C23H23N5O4/c1-4-28-13-16(12-26-28)27-22(29)9-15-5-7-17(8-6-15)32-23-18-10-20(30-2)21(31-3)11-19(18)24-14-25-23/h5-8,10-14H,4,9H2,1-3H3,(H,27,29)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta phosphorylation by cell based assay

Bioorg Med Chem Lett 22: 262-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.019
BindingDB Entry DOI: 10.7270/Q24F1R6H
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM50312752
PNG
((S)-N1-(5-(isoquinolin-6-yl)-1,3,4-thiadiazol-2-yl...)
Show SMILES N[C@H](CNc1nnc(s1)-c1ccc2cnccc2c1)Cc1ccc(cc1)C(F)(F)F |r|
Show InChI InChI=1S/C21H18F3N5S/c22-21(23,24)17-5-1-13(2-6-17)9-18(25)12-27-20-29-28-19(30-20)15-3-4-16-11-26-8-7-14(16)10-15/h1-8,10-11,18H,9,12,25H2,(H,27,29)/t18-/m0/s1
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of AKT1

Bioorg Med Chem Lett 21: 5191-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.056
BindingDB Entry DOI: 10.7270/Q21G0MNQ
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein kinase FLT3


(Homo sapiens (Human))		BDBM50362063
PNG
(CHEMBL1940107)
Show SMILES COc1cc2ncnc(Oc3cnn(CC(=O)Nc4ccc(cn4)N(C)C)c3)c2cc1OC
Show InChI InChI=1S/C22H23N7O4/c1-28(2)14-5-6-20(23-9-14)27-21(30)12-29-11-15(10-26-29)33-22-16-7-18(31-3)19(32-4)8-17(16)24-13-25-22/h5-11,13H,12H2,1-4H3,(H,23,27,30)
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n/an/a 3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of FLT3 phosphorylation by cell based assay

Bioorg Med Chem Lett 22: 262-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.019
BindingDB Entry DOI: 10.7270/Q24F1R6H
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein kinase FLT3


(Homo sapiens (Human))		BDBM50362066
PNG
(CHEMBL1940110)
Show SMILES COCCOc1cc2c(Oc3cnn(CC(=O)Nc4cccc(OC)c4)c3)ncnc2cc1OC
Show InChI InChI=1S/C24H25N5O6/c1-31-7-8-34-22-10-19-20(11-21(22)33-3)25-15-26-24(19)35-18-12-27-29(13-18)14-23(30)28-16-5-4-6-17(9-16)32-2/h4-6,9-13,15H,7-8,14H2,1-3H3,(H,28,30)
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n/an/a 3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of FLT3 phosphorylation by cell based assay

Bioorg Med Chem Lett 22: 262-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.019
BindingDB Entry DOI: 10.7270/Q24F1R6H
More data for this
Ligand-Target Pair
Macrophage colony-stimulating factor 1 receptor


(Homo sapiens (Human))		BDBM50381923
PNG
(CHEMBL2023117)
Show SMILES CCn1cc(NC(=O)Cc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)cc2OC)cn1
Show InChI InChI=1S/C25H26N4O5/c1-5-29-15-17(14-27-29)28-25(30)10-16-6-7-18(11-22(16)31-2)34-21-8-9-26-20-13-24(33-4)23(32-3)12-19(20)21/h6-9,11-15H,5,10H2,1-4H3,(H,28,30)
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n/an/a 3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CSF-1R

Bioorg Med Chem Lett 22: 3050-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.074
BindingDB Entry DOI: 10.7270/Q298881Z
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor alpha


(Homo sapiens (Human))		BDBM50381926
PNG
(CHEMBL2023489 | CHEMBL2023803)
Show SMILES COc1ccc2c(Oc3ccc(CC(=O)Nc4cn(C)nc4C)c(OC)c3)ccnc2c1
Show InChI InChI=1S/C24H24N4O4/c1-15-21(14-28(2)27-15)26-24(29)11-16-5-6-18(13-23(16)31-4)32-22-9-10-25-20-12-17(30-3)7-8-19(20)22/h5-10,12-14H,11H2,1-4H3,(H,26,29)
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n/an/a 3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of PDGFRalpha

Bioorg Med Chem Lett 22: 3050-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.074
BindingDB Entry DOI: 10.7270/Q298881Z
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))		BDBM50381920
PNG
(CHEMBL2023119)
Show SMILES CCn1cc(NC(=O)Cc2ccc(Oc3ccnc4ccc(OC)cc34)cc2OC)cn1
Show InChI InChI=1S/C24H24N4O4/c1-4-28-15-17(14-26-28)27-24(29)11-16-5-6-19(13-23(16)31-3)32-22-9-10-25-21-8-7-18(30-2)12-20(21)22/h5-10,12-15H,4,11H2,1-3H3,(H,27,29)
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n/an/a 3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta

Bioorg Med Chem Lett 22: 3050-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.074
BindingDB Entry DOI: 10.7270/Q298881Z
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))		BDBM50381929
PNG
(CHEMBL2023115)
Show SMILES CCn1cc(NC(=O)Cc2ccc(Oc3ncnc4cc(OC)c(OC)cc34)cc2OC)cn1
Show InChI InChI=1S/C24H25N5O5/c1-5-29-13-16(12-27-29)28-23(30)8-15-6-7-17(9-20(15)31-2)34-24-18-10-21(32-3)22(33-4)11-19(18)25-14-26-24/h6-7,9-14H,5,8H2,1-4H3,(H,28,30)
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n/an/a 3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta

Bioorg Med Chem Lett 22: 3050-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.074
BindingDB Entry DOI: 10.7270/Q298881Z
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))		BDBM50381922
PNG
(CHEMBL2023800)
Show SMILES CCn1cc(NC(=O)Cc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)cn2)cn1
Show InChI InChI=1S/C23H23N5O4/c1-4-28-14-16(12-26-28)27-23(29)9-15-5-6-17(13-25-15)32-20-7-8-24-19-11-22(31-3)21(30-2)10-18(19)20/h5-8,10-14H,4,9H2,1-3H3,(H,27,29)
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n/an/a 3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta

Bioorg Med Chem Lett 22: 3050-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.074
BindingDB Entry DOI: 10.7270/Q298881Z
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))		BDBM50381928
PNG
(CHEMBL2023802)
Show SMILES CCOc1cc2nccc(Oc3cnc(CC(=O)Nc4[nH]nc(CC)c4C)c(OC)c3)c2cc1OC
Show InChI InChI=1S/C26H29N5O5/c1-6-18-15(3)26(31-30-18)29-25(32)13-20-22(33-4)10-16(14-28-20)36-21-8-9-27-19-12-24(35-7-2)23(34-5)11-17(19)21/h8-12,14H,6-7,13H2,1-5H3,(H2,29,30,31,32)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta

Bioorg Med Chem Lett 22: 3050-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.074
BindingDB Entry DOI: 10.7270/Q298881Z
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))		BDBM50381946
PNG
(CHEMBL2023485)
Show SMILES CCc1cc(NC(=O)Cc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)cc2OC)[nH]n1
Show InChI InChI=1S/C25H26N4O5/c1-5-16-11-24(29-28-16)27-25(30)10-15-6-7-17(12-21(15)31-2)34-20-8-9-26-19-14-23(33-4)22(32-3)13-18(19)20/h6-9,11-14H,5,10H2,1-4H3,(H2,27,28,29,30)
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n/an/a 3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of KDR

Bioorg Med Chem Lett 22: 3050-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.074
BindingDB Entry DOI: 10.7270/Q298881Z
More data for this
Ligand-Target Pair
Glucokinase regulatory protein


(Homo sapiens (Human))		BDBM50500213
PNG
(CHEMBL3746243)
Show SMILES CC(C)(O)c1ccnc(c1)-c1cccc2cc(sc12)[C@H](NS(=O)(=O)C1CC1)c1c(Cl)cnc(N)c1F |r|
Show InChI InChI=1S/C25H24ClFN4O3S2/c1-25(2,32)14-8-9-29-18(11-14)16-5-3-4-13-10-19(35-23(13)16)22(31-36(33,34)15-6-7-15)20-17(26)12-30-24(28)21(20)27/h3-5,8-12,15,22,31-32H,6-7H2,1-2H3,(H2,28,30)/t22-/m0/s1
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n/an/a 3.80n/an/an/an/an/an/a



Amgen

Curated by ChEMBL


Assay Description
Binding affinity to human biotinylated AviTag GKRP assessed as inhibition of protein interaction with fluorescein tagged human glucokinase by AlphaSc...

J Med Chem 58: 9663-79 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01367
BindingDB Entry DOI: 10.7270/Q27M0BZP
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Glucokinase regulatory protein


(Homo sapiens (Human))		BDBM50447275
PNG
(CHEMBL3114185)
Show SMILES CC#C[C@H]1CN(CCN1c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccc(N)nc1 |r|
Show InChI InChI=1S/C21H20F6N4O3S/c1-2-3-16-13-30(35(33,34)17-8-9-18(28)29-12-17)10-11-31(16)15-6-4-14(5-7-15)19(32,20(22,23)24)21(25,26)27/h4-9,12,16,32H,10-11,13H2,1H3,(H2,28,29)/t16-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of biotin-tagged human GKRP/fluorescein-tagged GK interaction preincubated for 20 mins prior to GK addition measured after 2 to 4 hrs by A...

J Med Chem 57: 3094-116 (2014)


Article DOI: 10.1021/jm5000497
BindingDB Entry DOI: 10.7270/Q2V126BF
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Macrophage colony-stimulating factor 1 receptor


(Homo sapiens (Human))		BDBM50381947
PNG
(CHEMBL2023482)
Show SMILES CCc1cc(NC(=O)Cc2ccc(Oc3ccnc4cc(OC)ccc34)cc2OC)no1
Show InChI InChI=1S/C24H23N3O5/c1-4-16-14-23(27-32-16)26-24(28)11-15-5-6-18(13-22(15)30-3)31-21-9-10-25-20-12-17(29-2)7-8-19(20)21/h5-10,12-14H,4,11H2,1-3H3,(H,26,27,28)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CSF-1R

Bioorg Med Chem Lett 22: 3050-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.074
BindingDB Entry DOI: 10.7270/Q298881Z
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))		BDBM50362072
PNG
(CHEMBL1940116)
Show SMILES CCn1cc(NC(=O)Cn2cc(Oc3ncnc4cc(OC)c(OC)cc34)cn2)cn1
Show InChI InChI=1S/C20H21N7O4/c1-4-26-9-13(7-23-26)25-19(28)11-27-10-14(8-24-27)31-20-15-5-17(29-2)18(30-3)6-16(15)21-12-22-20/h5-10,12H,4,11H2,1-3H3,(H,25,28)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta phosphorylation by cell based assay

Bioorg Med Chem Lett 22: 262-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.019
BindingDB Entry DOI: 10.7270/Q24F1R6H
More data for this
Ligand-Target Pair
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