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Compile Data Set for Download or QSAR

Found 418 hits with Last Name = 'stowell' and Initial = 'a'   
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
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50153906
PNG
(CHEMBL3775169)
Show SMILES COc1cc2ncnc(Nc3cc(O)c(F)cc3F)c2cc1OC
Show InChI InChI=1S/C16H13F2N3O3/c1-23-14-3-8-11(6-15(14)24-2)19-7-20-16(8)21-12-5-13(22)10(18)4-9(12)17/h3-7,22H,1-2H3,(H,19,20,21)
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n/an/a 0.410n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addi...


Eur J Med Chem 112: 20-32 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.039
BindingDB Entry DOI: 10.7270/Q27W6F1V
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM4627
PNG
(5-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-fluoro-2...)
Show SMILES COc1cc2ncnc(Nc3cc(O)c(C)cc3F)c2cc1OC
Show InChI InChI=1S/C17H16FN3O3/c1-9-4-11(18)13(6-14(9)22)21-17-10-5-15(23-2)16(24-3)7-12(10)19-8-20-17/h4-8,22H,1-3H3,(H,19,20,21)
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n/an/a 0.75n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addi...


Eur J Med Chem 112: 20-32 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.039
BindingDB Entry DOI: 10.7270/Q27W6F1V
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50200622
PNG
(CHEMBL3917975)
Show SMILES C[C@H](NC(=O)CCc1nc2cccnc2n1Cc1ccc(OC(F)(F)F)cc1)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C25H22ClF3N4O2/c1-16(18-6-8-19(26)9-7-18)31-23(34)13-12-22-32-21-3-2-14-30-24(21)33(22)15-17-4-10-20(11-5-17)35-25(27,28)29/h2-11,14,16H,12-13,15H2,1H3,(H,31,34)/t16-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase...


Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50153979
PNG
(CHEMBL3774904)
Show SMILES COc1cc2ncnc(Nc3cc(O)ccc3F)c2cc1OC
Show InChI InChI=1S/C16H14FN3O3/c1-22-14-6-10-12(7-15(14)23-2)18-8-19-16(10)20-13-5-9(21)3-4-11(13)17/h3-8,21H,1-2H3,(H,18,19,20)
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n/an/a 1.10n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addi...


Eur J Med Chem 112: 20-32 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.039
BindingDB Entry DOI: 10.7270/Q27W6F1V
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50153902
PNG
(CHEMBL3775557)
Show SMILES COc1cc2ncnc(Nc3c(F)ccc(O)c3F)c2cc1OC
Show InChI InChI=1S/C16H13F2N3O3/c1-23-12-5-8-10(6-13(12)24-2)19-7-20-16(8)21-15-9(17)3-4-11(22)14(15)18/h3-7,22H,1-2H3,(H,19,20,21)
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n/an/a 1.70n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addi...


Eur J Med Chem 112: 20-32 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.039
BindingDB Entry DOI: 10.7270/Q27W6F1V
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50200572
PNG
(CHEMBL3889955)
Show SMILES C[C@H](NC(=O)CCc1nc2cccnc2n1Cc1ccc(cc1)C(F)(F)F)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C25H22ClF3N4O/c1-16(18-6-10-20(26)11-7-18)31-23(34)13-12-22-32-21-3-2-14-30-24(21)33(22)15-17-4-8-19(9-5-17)25(27,28)29/h2-11,14,16H,12-13,15H2,1H3,(H,31,34)/t16-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase...


Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50200569
PNG
(CHEMBL3946146)
Show SMILES C[C@H](NC(=O)CCc1nc2cccnc2n1Cc1ccc(OC(F)F)cc1)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C25H23ClF2N4O2/c1-16(18-6-8-19(26)9-7-18)30-23(33)13-12-22-31-21-3-2-14-29-24(21)32(22)15-17-4-10-20(11-5-17)34-25(27)28/h2-11,14,16,25H,12-13,15H2,1H3,(H,30,33)/t16-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase...


Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50200579
PNG
(CHEMBL3917466)
Show SMILES C[C@H](NC(=O)CSc1nc2cccnc2n1Cc1ccc(OC(F)(F)F)cc1)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C24H20F4N4O2S/c1-15(17-6-8-18(25)9-7-17)30-21(33)14-35-23-31-20-3-2-12-29-22(20)32(23)13-16-4-10-19(11-5-16)34-24(26,27)28/h2-12,15H,13-14H2,1H3,(H,30,33)/t15-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase...


Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50153903
PNG
(CHEMBL3775336)
Show SMILES COc1cc2ncnc(Nc3ccc(F)c(O)c3F)c2cc1OC
Show InChI InChI=1S/C16H13F2N3O3/c1-23-12-5-8-11(6-13(12)24-2)19-7-20-16(8)21-10-4-3-9(17)15(22)14(10)18/h3-7,22H,1-2H3,(H,19,20,21)
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n/an/a 2n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addi...


Eur J Med Chem 112: 20-32 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.039
BindingDB Entry DOI: 10.7270/Q27W6F1V
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM4627
PNG
(5-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-fluoro-2...)
Show SMILES COc1cc2ncnc(Nc3cc(O)c(C)cc3F)c2cc1OC
Show InChI InChI=1S/C17H16FN3O3/c1-9-4-11(18)13(6-14(9)22)21-17-10-5-15(23-2)16(24-3)7-12(10)19-8-20-17/h4-8,22H,1-3H3,(H,19,20,21)
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n/an/a 2.30n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged human KDR expressed in insect Sf21 cells preincubated for 15 mins followed by substrate addition measured after ...


Eur J Med Chem 112: 20-32 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.039
BindingDB Entry DOI: 10.7270/Q27W6F1V
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50153908
PNG
(CHEMBL3774489)
Show SMILES COc1cc2ncnc(Nc3cc(O)ccc3Cl)c2cc1OC
Show InChI InChI=1S/C16H14ClN3O3/c1-22-14-6-10-12(7-15(14)23-2)18-8-19-16(10)20-13-5-9(21)3-4-11(13)17/h3-8,21H,1-2H3,(H,18,19,20)
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n/an/a 2.60n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addi...


Eur J Med Chem 112: 20-32 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.039
BindingDB Entry DOI: 10.7270/Q27W6F1V
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50154001
PNG
(CHEMBL3775934)
Show SMILES COc1cc2ncnc(Nc3cc(O)cc(F)c3)c2cc1OC
Show InChI InChI=1S/C16H14FN3O3/c1-22-14-6-12-13(7-15(14)23-2)18-8-19-16(12)20-10-3-9(17)4-11(21)5-10/h3-8,21H,1-2H3,(H,18,19,20)
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n/an/a 2.60n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addi...


Eur J Med Chem 112: 20-32 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.039
BindingDB Entry DOI: 10.7270/Q27W6F1V
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50200624
PNG
(CHEMBL3912114)
Show SMILES C[C@H](NC(=O)CCc1nc2ccncc2n1Cc1ccc(OC(F)(F)F)cc1)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C25H22ClF3N4O2/c1-16(18-4-6-19(26)7-5-18)31-24(34)11-10-23-32-21-12-13-30-14-22(21)33(23)15-17-2-8-20(9-3-17)35-25(27,28)29/h2-9,12-14,16H,10-11,15H2,1H3,(H,31,34)/t16-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase...


Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50200582
PNG
(CHEMBL3944813)
Show SMILES COc1ccc(Cn2c(CCC(=O)N[C@@H](C)c3ccc(Cl)cc3)nc3cccnc23)cc1 |r|
Show InChI InChI=1S/C25H25ClN4O2/c1-17(19-7-9-20(26)10-8-19)28-24(31)14-13-23-29-22-4-3-15-27-25(22)30(23)16-18-5-11-21(32-2)12-6-18/h3-12,15,17H,13-14,16H2,1-2H3,(H,28,31)/t17-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase...


Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50187693
PNG
(CHEMBL3186509)
Show SMILES Clc1cc(Cl)cc(COC(=O)N2CCN(CCC(=O)c3ccc4[nH]c(=O)oc4c3)CC2)c1
Show InChI InChI=1S/C22H21Cl2N3O5/c23-16-9-14(10-17(24)12-16)13-31-22(30)27-7-5-26(6-8-27)4-3-19(28)15-1-2-18-20(11-15)32-21(29)25-18/h1-2,9-12H,3-8,13H2,(H,25,29)
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n/an/a 3n/an/an/an/an/an/a



Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase...


Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50154249
PNG
(CHEMBL3775879)
Show SMILES COc1cc2ncnc(Nc3ccc(F)c(O)c3)c2cc1OC
Show InChI InChI=1S/C16H14FN3O3/c1-22-14-6-10-12(7-15(14)23-2)18-8-19-16(10)20-9-3-4-11(17)13(21)5-9/h3-8,21H,1-2H3,(H,18,19,20)
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n/an/a 3.20n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addi...


Eur J Med Chem 112: 20-32 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.039
BindingDB Entry DOI: 10.7270/Q27W6F1V
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50154246
PNG
(CHEMBL3774580)
Show SMILES COc1cc2ncnc(Nc3cccc(O)c3O)c2cc1OC
Show InChI InChI=1S/C16H15N3O4/c1-22-13-6-9-11(7-14(13)23-2)17-8-18-16(9)19-10-4-3-5-12(20)15(10)21/h3-8,20-21H,1-2H3,(H,17,18,19)
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n/an/a 3.90n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addi...


Eur J Med Chem 112: 20-32 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.039
BindingDB Entry DOI: 10.7270/Q27W6F1V
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50153895
PNG
(CHEMBL3774953)
Show SMILES COc1cc2ncnc(Nc3c(F)ccc(O)c3Cl)c2cc1OC
Show InChI InChI=1S/C16H13ClFN3O3/c1-23-12-5-8-10(6-13(12)24-2)19-7-20-16(8)21-15-9(18)3-4-11(22)14(15)17/h3-7,22H,1-2H3,(H,19,20,21)
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n/an/a 3.90n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addi...


Eur J Med Chem 112: 20-32 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.039
BindingDB Entry DOI: 10.7270/Q27W6F1V
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM4622
PNG
(3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenol | An...)
Show SMILES COc1cc2ncnc(Nc3cccc(O)c3)c2cc1OC
Show InChI InChI=1S/C16H15N3O3/c1-21-14-7-12-13(8-15(14)22-2)17-9-18-16(12)19-10-4-3-5-11(20)6-10/h3-9,20H,1-2H3,(H,17,18,19)
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PubMed
n/an/a 4.5n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addi...


Eur J Med Chem 112: 20-32 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.039
BindingDB Entry DOI: 10.7270/Q27W6F1V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM26477
PNG
(5-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylph...)
Show SMILES COc1cc2ncnc(Nc3ccc(C)c(O)c3)c2cc1OC
Show InChI InChI=1S/C17H17N3O3/c1-10-4-5-11(6-14(10)21)20-17-12-7-15(22-2)16(23-3)8-13(12)18-9-19-17/h4-9,21H,1-3H3,(H,18,19,20)
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n/an/a 4.60n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addi...


Eur J Med Chem 112: 20-32 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.039
BindingDB Entry DOI: 10.7270/Q27W6F1V
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50153901
PNG
(CHEMBL3775511)
Show SMILES COc1cc2ncnc(Nc3c(Cl)ccc(O)c3F)c2cc1OC
Show InChI InChI=1S/C16H13ClFN3O3/c1-23-12-5-8-10(6-13(12)24-2)19-7-20-16(8)21-15-9(17)3-4-11(22)14(15)18/h3-7,22H,1-2H3,(H,19,20,21)
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n/an/a 4.80n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addi...


Eur J Med Chem 112: 20-32 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.039
BindingDB Entry DOI: 10.7270/Q27W6F1V
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50153905
PNG
(CHEMBL3775190)
Show SMILES COc1cc2ncnc(Nc3cc(O)c(Cl)cc3Cl)c2cc1OC
Show InChI InChI=1S/C16H13Cl2N3O3/c1-23-14-3-8-11(6-15(14)24-2)19-7-20-16(8)21-12-5-13(22)10(18)4-9(12)17/h3-7,22H,1-2H3,(H,19,20,21)
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n/an/a 5n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addi...


Eur J Med Chem 112: 20-32 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.039
BindingDB Entry DOI: 10.7270/Q27W6F1V
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50200664
PNG
(CHEMBL3983022)
Show SMILES C[C@H](NC(=O)COc1nc2cccnc2n1Cc1ccc(OC(F)(F)F)cc1)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C24H20ClF3N4O3/c1-15(17-6-8-18(25)9-7-17)30-21(33)14-34-23-31-20-3-2-12-29-22(20)32(23)13-16-4-10-19(11-5-16)35-24(26,27)28/h2-12,15H,13-14H2,1H3,(H,30,33)/t15-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase...


Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50200650
PNG
(CHEMBL3926932)
Show SMILES OC[C@H](NC(=O)CCc1nc2cccnc2n1Cc1ccc(F)cc1)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C24H22ClFN4O2/c25-18-7-5-17(6-8-18)21(15-31)29-23(32)12-11-22-28-20-2-1-13-27-24(20)30(22)14-16-3-9-19(26)10-4-16/h1-10,13,21,31H,11-12,14-15H2,(H,29,32)/t21-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase...


Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50200666
PNG
(CHEMBL3916898)
Show SMILES C[C@H](NC(=O)CCc1nc2cccnc2n1Cc1ccc(F)cc1)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C24H22F2N4O/c1-16(18-6-10-20(26)11-7-18)28-23(31)13-12-22-29-21-3-2-14-27-24(21)30(22)15-17-4-8-19(25)9-5-17/h2-11,14,16H,12-13,15H2,1H3,(H,28,31)/t16-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase...


Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50200578
PNG
(CHEMBL3982059)
Show SMILES C[C@H](NC(=O)CCc1nc2ccncc2n1Cc1ccc(OC(F)(F)F)cc1)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C25H22F4N4O2/c1-16(18-4-6-19(26)7-5-18)31-24(34)11-10-23-32-21-12-13-30-14-22(21)33(23)15-17-2-8-20(9-3-17)35-25(27,28)29/h2-9,12-14,16H,10-11,15H2,1H3,(H,31,34)/t16-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase...


Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50153907
PNG
(CHEMBL3774951)
Show SMILES COc1cc2ncnc(Nc3cc(O)ccc3C)c2cc1OC
Show InChI InChI=1S/C17H17N3O3/c1-10-4-5-11(21)6-13(10)20-17-12-7-15(22-2)16(23-3)8-14(12)18-9-19-17/h4-9,21H,1-3H3,(H,18,19,20)
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n/an/a 8.40n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addi...


Eur J Med Chem 112: 20-32 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.039
BindingDB Entry DOI: 10.7270/Q27W6F1V
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50153897
PNG
(CHEMBL3775560)
Show SMILES COc1cc2ncnc(Nc3ccc(C)c(O)c3Cl)c2cc1OC
Show InChI InChI=1S/C17H16ClN3O3/c1-9-4-5-11(15(18)16(9)22)21-17-10-6-13(23-2)14(24-3)7-12(10)19-8-20-17/h4-8,22H,1-3H3,(H,19,20,21)
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PubMed
n/an/a 9.30n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addi...


Eur J Med Chem 112: 20-32 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.039
BindingDB Entry DOI: 10.7270/Q27W6F1V
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50153906
PNG
(CHEMBL3775169)
Show SMILES COc1cc2ncnc(Nc3cc(O)c(F)cc3F)c2cc1OC
Show InChI InChI=1S/C16H13F2N3O3/c1-23-14-3-8-11(6-15(14)24-2)19-7-20-16(8)21-12-5-13(22)10(18)4-9(12)17/h3-7,22H,1-2H3,(H,19,20,21)
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n/an/a 9.5n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged human KDR expressed in insect Sf21 cells preincubated for 15 mins followed by substrate addition measured after ...


Eur J Med Chem 112: 20-32 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.039
BindingDB Entry DOI: 10.7270/Q27W6F1V
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM4627
PNG
(5-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-fluoro-2...)
Show SMILES COc1cc2ncnc(Nc3cc(O)c(C)cc3F)c2cc1OC
Show InChI InChI=1S/C17H16FN3O3/c1-9-4-11(18)13(6-14(9)22)21-17-10-5-15(23-2)16(24-3)7-12(10)19-8-20-17/h4-8,22H,1-3H3,(H,19,20,21)
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n/an/a 9.5n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of KDR (unknown origin) expressed in mouse BA/F3 cells assessed as reduction in cell viability after 48 hrs by Cell titre glo-based lumine...


Eur J Med Chem 112: 20-32 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.039
BindingDB Entry DOI: 10.7270/Q27W6F1V
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50153896
PNG
(CHEMBL3775585)
Show SMILES COc1cc2ncnc(Nc3c(Cl)ccc(O)c3Cl)c2cc1OC
Show InChI InChI=1S/C16H13Cl2N3O3/c1-23-12-5-8-10(6-13(12)24-2)19-7-20-16(8)21-15-9(17)3-4-11(22)14(15)18/h3-7,22H,1-2H3,(H,19,20,21)
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n/an/a 9.70n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addi...


Eur J Med Chem 112: 20-32 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.039
BindingDB Entry DOI: 10.7270/Q27W6F1V
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50200651
PNG
(CHEMBL3964183)
Show SMILES C[C@H](NC(=O)C[S+]([O-])c1nc2cccnc2n1Cc1ccc(OC(F)(F)F)cc1)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C24H20F4N4O3S/c1-15(17-6-8-18(25)9-7-17)30-21(33)14-36(34)23-31-20-3-2-12-29-22(20)32(23)13-16-4-10-19(11-5-16)35-24(26,27)28/h2-12,15H,13-14H2,1H3,(H,30,33)/t15-,36?/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase...


Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50200651
PNG
(CHEMBL3964183)
Show SMILES C[C@H](NC(=O)C[S+]([O-])c1nc2cccnc2n1Cc1ccc(OC(F)(F)F)cc1)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C24H20F4N4O3S/c1-15(17-6-8-18(25)9-7-17)30-21(33)14-36(34)23-31-20-3-2-12-29-22(20)32(23)13-16-4-10-19(11-5-16)35-24(26,27)28/h2-12,15H,13-14H2,1H3,(H,30,33)/t15-,36?/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase...


Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50200580
PNG
(CHEMBL3907343)
Show SMILES C[C@H](NC(=O)NCc1nc2cccnc2n1Cc1ccc(F)cc1)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C23H21ClFN5O/c1-15(17-6-8-18(24)9-7-17)28-23(31)27-13-21-29-20-3-2-12-26-22(20)30(21)14-16-4-10-19(25)11-5-16/h2-12,15H,13-14H2,1H3,(H2,27,28,31)/t15-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase...


Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50154248
PNG
(CHEMBL235851)
Show SMILES COc1cc2ncnc(Nc3ccc(Cl)c(O)c3)c2cc1OC
Show InChI InChI=1S/C16H14ClN3O3/c1-22-14-6-10-12(7-15(14)23-2)18-8-19-16(10)20-9-3-4-11(17)13(21)5-9/h3-8,21H,1-2H3,(H,18,19,20)
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n/an/a 10n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addi...


Eur J Med Chem 112: 20-32 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.039
BindingDB Entry DOI: 10.7270/Q27W6F1V
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50154010
PNG
(CHEMBL3775903)
Show SMILES COc1cc2ncnc(Nc3cccc(O)c3F)c2cc1OC
Show InChI InChI=1S/C16H14FN3O3/c1-22-13-6-9-11(7-14(13)23-2)18-8-19-16(9)20-10-4-3-5-12(21)15(10)17/h3-8,21H,1-2H3,(H,18,19,20)
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n/an/a 10n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addi...


Eur J Med Chem 112: 20-32 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.039
BindingDB Entry DOI: 10.7270/Q27W6F1V
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50154247
PNG
(CHEMBL3774563)
Show SMILES COc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1O
Show InChI InChI=1S/C17H17N3O4/c1-22-14-5-4-10(6-13(14)21)20-17-11-7-15(23-2)16(24-3)8-12(11)18-9-19-17/h4-9,21H,1-3H3,(H,18,19,20)
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n/an/a 11n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addi...


Eur J Med Chem 112: 20-32 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.039
BindingDB Entry DOI: 10.7270/Q27W6F1V
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50153904
PNG
(CHEMBL3775415)
Show SMILES COc1cc2ncnc(Nc3cc(O)c(C)cc3Cl)c2cc1OC
Show InChI InChI=1S/C17H16ClN3O3/c1-9-4-11(18)13(6-14(9)22)21-17-10-5-15(23-2)16(24-3)7-12(10)19-8-20-17/h4-8,22H,1-3H3,(H,19,20,21)
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n/an/a 13n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addi...


Eur J Med Chem 112: 20-32 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.039
BindingDB Entry DOI: 10.7270/Q27W6F1V
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50021574
PNG
(BMS-907351 | CABOZANTINIB | CHEBI:72317 | Cabomety...)
Show SMILES COc1cc2nccc(Oc3ccc(NC(=O)C4(CC4)C(=O)Nc4ccc(F)cc4)cc3)c2cc1OC
Show InChI InChI=1S/C28H24FN3O5/c1-35-24-15-21-22(16-25(24)36-2)30-14-11-23(21)37-20-9-7-19(8-10-20)32-27(34)28(12-13-28)26(33)31-18-5-3-17(29)4-6-18/h3-11,14-16H,12-13H2,1-2H3,(H,31,33)(H,32,34)
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n/an/a 14n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of KDR (unknown origin) expressed in mouse BA/F3 cells assessed as reduction in cell viability after 48 hrs by Cell titre glo-based lumine...


Eur J Med Chem 112: 20-32 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.039
BindingDB Entry DOI: 10.7270/Q27W6F1V
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50200622
PNG
(CHEMBL3917975)
Show SMILES C[C@H](NC(=O)CCc1nc2cccnc2n1Cc1ccc(OC(F)(F)F)cc1)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C25H22ClF3N4O2/c1-16(18-6-8-19(26)9-7-18)31-23(34)13-12-22-32-21-3-2-14-30-24(21)33(22)15-17-4-10-20(11-5-17)35-25(27,28)29/h2-11,14,16H,12-13,15H2,1H3,(H,31,34)/t16-/m0/s1
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n/an/a 14n/an/an/an/an/an/a



Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of ATX in human plasma assessed as decrease in hydrolysis of lysophosphatidylcholine by measuring choline release after 24 hrs by horserad...


Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50153905
PNG
(CHEMBL3775190)
Show SMILES COc1cc2ncnc(Nc3cc(O)c(Cl)cc3Cl)c2cc1OC
Show InChI InChI=1S/C16H13Cl2N3O3/c1-23-14-3-8-11(6-15(14)24-2)19-7-20-16(8)21-12-5-13(22)10(18)4-9(12)17/h3-7,22H,1-2H3,(H,19,20,21)
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n/an/a 15n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged human KDR expressed in insect Sf21 cells preincubated for 15 mins followed by substrate addition measured after ...


Eur J Med Chem 112: 20-32 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.039
BindingDB Entry DOI: 10.7270/Q27W6F1V
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50021574
PNG
(BMS-907351 | CABOZANTINIB | CHEBI:72317 | Cabomety...)
Show SMILES COc1cc2nccc(Oc3ccc(NC(=O)C4(CC4)C(=O)Nc4ccc(F)cc4)cc3)c2cc1OC
Show InChI InChI=1S/C28H24FN3O5/c1-35-24-15-21-22(16-25(24)36-2)30-14-11-23(21)37-20-9-7-19(8-10-20)32-27(34)28(12-13-28)26(33)31-18-5-3-17(29)4-6-18/h3-11,14-16H,12-13H2,1-2H3,(H,31,33)(H,32,34)
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n/an/a 16n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged human KDR expressed in insect Sf21 cells preincubated for 15 mins followed by substrate addition measured after ...


Eur J Med Chem 112: 20-32 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.039
BindingDB Entry DOI: 10.7270/Q27W6F1V
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50200572
PNG
(CHEMBL3889955)
Show SMILES C[C@H](NC(=O)CCc1nc2cccnc2n1Cc1ccc(cc1)C(F)(F)F)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C25H22ClF3N4O/c1-16(18-6-10-20(26)11-7-18)31-23(34)13-12-22-32-21-3-2-14-30-24(21)33(22)15-17-4-8-19(9-5-17)25(27,28)29/h2-11,14,16H,12-13,15H2,1H3,(H,31,34)/t16-/m0/s1
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n/an/a 16n/an/an/an/an/an/a



Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of ATX in human plasma assessed as decrease in hydrolysis of lysophosphatidylcholine by measuring choline release after 24 hrs by horserad...


Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50153893
PNG
(CHEMBL3775672)
Show SMILES COc1cc2ncnc(Oc3cccc(O)c3)c2cc1OC
Show InChI InChI=1S/C16H14N2O4/c1-20-14-7-12-13(8-15(14)21-2)17-9-18-16(12)22-11-5-3-4-10(19)6-11/h3-9,19H,1-2H3
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n/an/a 16n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addi...


Eur J Med Chem 112: 20-32 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.039
BindingDB Entry DOI: 10.7270/Q27W6F1V
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50200661
PNG
(CHEMBL3907905)
Show SMILES COc1ccc(Cn2c(CCC(=O)N[C@@H](C)c3ccccc3)nc3cccnc23)cc1 |r|
Show InChI InChI=1S/C25H26N4O2/c1-18(20-7-4-3-5-8-20)27-24(30)15-14-23-28-22-9-6-16-26-25(22)29(23)17-19-10-12-21(31-2)13-11-19/h3-13,16,18H,14-15,17H2,1-2H3,(H,27,30)/t18-/m0/s1
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n/an/a 17n/an/an/an/an/an/a



Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase...


Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50153904
PNG
(CHEMBL3775415)
Show SMILES COc1cc2ncnc(Nc3cc(O)c(C)cc3Cl)c2cc1OC
Show InChI InChI=1S/C17H16ClN3O3/c1-9-4-11(18)13(6-14(9)22)21-17-10-5-15(23-2)16(24-3)7-12(10)19-8-20-17/h4-8,22H,1-3H3,(H,19,20,21)
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n/an/a 17n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged human KDR expressed in insect Sf21 cells preincubated for 15 mins followed by substrate addition measured after ...


Eur J Med Chem 112: 20-32 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.039
BindingDB Entry DOI: 10.7270/Q27W6F1V
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM26477
PNG
(5-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylph...)
Show SMILES COc1cc2ncnc(Nc3ccc(C)c(O)c3)c2cc1OC
Show InChI InChI=1S/C17H17N3O3/c1-10-4-5-11(6-14(10)21)20-17-12-7-15(22-2)16(23-3)8-13(12)18-9-19-17/h4-9,21H,1-3H3,(H,18,19,20)
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n/an/a 18n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged human KDR expressed in insect Sf21 cells preincubated for 15 mins followed by substrate addition measured after ...


Eur J Med Chem 112: 20-32 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.039
BindingDB Entry DOI: 10.7270/Q27W6F1V
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50200579
PNG
(CHEMBL3917466)
Show SMILES C[C@H](NC(=O)CSc1nc2cccnc2n1Cc1ccc(OC(F)(F)F)cc1)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C24H20F4N4O2S/c1-15(17-6-8-18(25)9-7-17)30-21(33)14-35-23-31-20-3-2-12-29-22(20)32(23)13-16-4-10-19(11-5-16)34-24(26,27)28/h2-12,15H,13-14H2,1H3,(H,30,33)/t15-/m0/s1
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n/an/a 19n/an/an/an/an/an/a



Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of ATX in human plasma assessed as decrease in hydrolysis of lysophosphatidylcholine by measuring choline release after 24 hrs by horserad...


Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50154234
PNG
(CHEMBL3775840)
Show SMILES COc1cc2ncnc(Nc3cccc(O)c3Cl)c2cc1OC
Show InChI InChI=1S/C16H14ClN3O3/c1-22-13-6-9-11(7-14(13)23-2)18-8-19-16(9)20-10-4-3-5-12(21)15(10)17/h3-8,21H,1-2H3,(H,18,19,20)
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n/an/a 19n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addi...


Eur J Med Chem 112: 20-32 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.039
BindingDB Entry DOI: 10.7270/Q27W6F1V
More data for this
Ligand-Target Pair
Poly(ADP-ribose) glycohydrolase


(Homo sapiens (Human))
BDBM50508416
PNG
(CHEMBL4518815)
Show SMILES Cn1ccc(Cn2c3ccc(cc3c(=O)n(Cc3cnn(C)c3)c2=O)S(=O)(=O)NC2(C)CC2)n1
Show InChI InChI=1S/C22H25N7O4S/c1-22(7-8-22)25-34(32,33)17-4-5-19-18(10-17)20(30)29(13-15-11-23-27(3)12-15)21(31)28(19)14-16-6-9-26(2)24-16/h4-6,9-12,25H,7-8,13-14H2,1-3H3
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n/an/a 20n/an/an/an/an/an/a



The University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of recombinant full-length human C-terminal His6-tagged PARG (1 to 976 residues) expressed in Escherichia coli BL21 (DE3) cells using 6HIS...


Bioorg Med Chem Lett 29: 560-562 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.066
BindingDB Entry DOI: 10.7270/Q2VQ3607
More data for this
Ligand-Target Pair
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