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Compile Data Set for Download or QSAR

Found 15 hits Enz. Inhib. hit(s) with all data for assayid = 2 entry = 50030256   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Ephrin type-B receptor 4


(Homo sapiens (Human))
BDBM50293247
PNG
(CHEMBL468970 | N4-(5-chlorobenzo[d][1,3]dioxol-4-y...)
Show SMILES Clc1ccc2OCOc2c1Nc1ccnc(Nc2cc(cc(c2)N2CCOCC2)N2CCOCC2)n1
Show InChI InChI=1S/C25H27ClN6O4/c26-20-1-2-21-24(36-16-35-21)23(20)29-22-3-4-27-25(30-22)28-17-13-18(31-5-9-33-10-6-31)15-19(14-17)32-7-11-34-12-8-32/h1-4,13-15H,5-12,16H2,(H2,27,28,29,30)
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n/an/a 17n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Myc-His-tagged EphB4 expressed in CHOK1 cells assessed as phosphorylation by ELISA


Bioorg Med Chem Lett 18: 5717-21 (2009)


Article DOI: 10.1016/j.bmcl.2008.09.087
BindingDB Entry DOI: 10.7270/Q2N016JJ
More data for this
Ligand-Target Pair
Ephrin type-B receptor 4


(Homo sapiens (Human))
BDBM50293242
PNG
(CHEMBL497198 | N4-(5-chlorobenzo[d][1,3]dioxol-4-y...)
Show SMILES CS(=O)(=O)c1cc(Nc2nccc(Nc3c4OCOc4ccc3Cl)n2)cc(c1)N1CCOCC1
Show InChI InChI=1S/C22H22ClN5O5S/c1-34(29,30)16-11-14(10-15(12-16)28-6-8-31-9-7-28)25-22-24-5-4-19(27-22)26-20-17(23)2-3-18-21(20)33-13-32-18/h2-5,10-12H,6-9,13H2,1H3,(H2,24,25,26,27)
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n/an/a 32n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Myc-His-tagged EphB4 expressed in CHOK1 cells assessed as phosphorylation by ELISA


Bioorg Med Chem Lett 18: 5717-21 (2009)


Article DOI: 10.1016/j.bmcl.2008.09.087
BindingDB Entry DOI: 10.7270/Q2N016JJ
More data for this
Ligand-Target Pair
Ephrin type-B receptor 4


(Homo sapiens (Human))
BDBM50293244
PNG
(CHEMBL523744 | N-(3-(4-(5-chlorobenzo[d][1,3]dioxo...)
Show SMILES CS(=O)(=O)Nc1cc(Nc2nccc(Nc3c4OCOc4ccc3Cl)n2)cc(c1)N1CCOCC1
Show InChI InChI=1S/C22H23ClN6O5S/c1-35(30,31)28-15-10-14(11-16(12-15)29-6-8-32-9-7-29)25-22-24-5-4-19(27-22)26-20-17(23)2-3-18-21(20)34-13-33-18/h2-5,10-12,28H,6-9,13H2,1H3,(H2,24,25,26,27)
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n/an/a 170n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Myc-His-tagged EphB4 expressed in CHOK1 cells assessed as phosphorylation by ELISA


Bioorg Med Chem Lett 18: 5717-21 (2009)


Article DOI: 10.1016/j.bmcl.2008.09.087
BindingDB Entry DOI: 10.7270/Q2N016JJ
More data for this
Ligand-Target Pair
Ephrin type-B receptor 4


(Homo sapiens (Human))
BDBM25223
PNG
(2,4-Pyrimidine derivative, 25 | 3-({4-[(5-chloro-2...)
Show SMILES NS(=O)(=O)c1cccc(Nc2nccc(Nc3c4OCOc4ccc3Cl)n2)c1
Show InChI InChI=1S/C17H14ClN5O4S/c18-12-4-5-13-16(27-9-26-13)15(12)22-14-6-7-20-17(23-14)21-10-2-1-3-11(8-10)28(19,24)25/h1-8H,9H2,(H2,19,24,25)(H2,20,21,22,23)
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n/an/a 172n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Myc-His-tagged EphB4 expressed in CHOK1 cells assessed as phosphorylation by ELISA


Bioorg Med Chem Lett 18: 5717-21 (2009)


Article DOI: 10.1016/j.bmcl.2008.09.087
BindingDB Entry DOI: 10.7270/Q2N016JJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Ephrin type-B receptor 4


(Homo sapiens (Human))
BDBM25226
PNG
(2,4-Pyrimidine derivative, 28 | 4-N-(5-chloro-2H-1...)
Show SMILES CS(=O)(=O)c1cccc(Nc2nccc(Nc3c4OCOc4ccc3Cl)n2)c1
Show InChI InChI=1S/C18H15ClN4O4S/c1-28(24,25)12-4-2-3-11(9-12)21-18-20-8-7-15(23-18)22-16-13(19)5-6-14-17(16)27-10-26-14/h2-9H,10H2,1H3,(H2,20,21,22,23)
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n/an/a 190n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Myc-His-tagged EphB4 expressed in CHOK1 cells assessed as phosphorylation by ELISA


Bioorg Med Chem Lett 18: 5717-21 (2009)


Article DOI: 10.1016/j.bmcl.2008.09.087
BindingDB Entry DOI: 10.7270/Q2N016JJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Ephrin type-B receptor 4


(Homo sapiens (Human))
BDBM50293239
PNG
(CHEMBL497194 | N2-(3,5-bis(methylsulfonyl)phenyl)-...)
Show SMILES CS(=O)(=O)c1cc(Nc2nccc(Nc3c4OCOc4ccc3Cl)n2)cc(c1)S(C)(=O)=O
Show InChI InChI=1S/C19H17ClN4O6S2/c1-31(25,26)12-7-11(8-13(9-12)32(2,27)28)22-19-21-6-5-16(24-19)23-17-14(20)3-4-15-18(17)30-10-29-15/h3-9H,10H2,1-2H3,(H2,21,22,23,24)
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n/an/a 209n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Myc-His-tagged EphB4 expressed in CHOK1 cells assessed as phosphorylation by ELISA


Bioorg Med Chem Lett 18: 5717-21 (2009)


Article DOI: 10.1016/j.bmcl.2008.09.087
BindingDB Entry DOI: 10.7270/Q2N016JJ
More data for this
Ligand-Target Pair
Ephrin type-B receptor 4


(Homo sapiens (Human))
BDBM50293237
PNG
(CHEMBL496574 | N-(3-(4-(5-chlorobenzo[d][1,3]dioxo...)
Show SMILES CS(=O)(=O)Nc1cccc(Nc2nccc(Nc3c4OCOc4ccc3Cl)n2)c1
Show InChI InChI=1S/C18H16ClN5O4S/c1-29(25,26)24-12-4-2-3-11(9-12)21-18-20-8-7-15(23-18)22-16-13(19)5-6-14-17(16)28-10-27-14/h2-9,24H,10H2,1H3,(H2,20,21,22,23)
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n/an/a 741n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Myc-His-tagged EphB4 expressed in CHOK1 cells assessed as phosphorylation by ELISA


Bioorg Med Chem Lett 18: 5717-21 (2009)


Article DOI: 10.1016/j.bmcl.2008.09.087
BindingDB Entry DOI: 10.7270/Q2N016JJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Ephrin type-B receptor 4


(Homo sapiens (Human))
BDBM50293248
PNG
(3-(4-(5-chlorobenzo[d][1,3]dioxol-4-ylamino)pyrimi...)
Show SMILES NC(=O)c1cc(Nc2nccc(Nc3c4OCOc4ccc3Cl)n2)cc(c1)N1CCOCC1
Show InChI InChI=1S/C22H21ClN6O4/c23-16-1-2-17-20(33-12-32-17)19(16)27-18-3-4-25-22(28-18)26-14-9-13(21(24)30)10-15(11-14)29-5-7-31-8-6-29/h1-4,9-11H,5-8,12H2,(H2,24,30)(H2,25,26,27,28)
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n/an/a 887n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Myc-His-tagged EphB4 expressed in CHOK1 cells assessed as phosphorylation by ELISA


Bioorg Med Chem Lett 18: 5717-21 (2009)


Article DOI: 10.1016/j.bmcl.2008.09.087
BindingDB Entry DOI: 10.7270/Q2N016JJ
More data for this
Ligand-Target Pair
Ephrin type-B receptor 4


(Homo sapiens (Human))
BDBM50293238
PNG
(3-(4-(5-chlorobenzo[d][1,3]dioxol-4-ylamino)pyrimi...)
Show SMILES NC(=O)c1cccc(Nc2nccc(Nc3c4OCOc4ccc3Cl)n2)c1
Show InChI InChI=1S/C18H14ClN5O3/c19-12-4-5-13-16(27-9-26-13)15(12)23-14-6-7-21-18(24-14)22-11-3-1-2-10(8-11)17(20)25/h1-8H,9H2,(H2,20,25)(H2,21,22,23,24)
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n/an/a 900n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Myc-His-tagged EphB4 expressed in CHOK1 cells assessed as phosphorylation by ELISA


Bioorg Med Chem Lett 18: 5717-21 (2009)


Article DOI: 10.1016/j.bmcl.2008.09.087
BindingDB Entry DOI: 10.7270/Q2N016JJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Ephrin type-B receptor 4


(Homo sapiens (Human))
BDBM50293240
PNG
(CHEMBL523088 | N-(3-(4-(5-chlorobenzo[d][1,3]dioxo...)
Show SMILES CS(=O)(=O)Nc1cc(Nc2nccc(Nc3c4OCOc4ccc3Cl)n2)cc(c1)S(C)(=O)=O
Show InChI InChI=1S/C19H18ClN5O6S2/c1-32(26,27)13-8-11(7-12(9-13)25-33(2,28)29)22-19-21-6-5-16(24-19)23-17-14(20)3-4-15-18(17)31-10-30-15/h3-9,25H,10H2,1-2H3,(H2,21,22,23,24)
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n/an/a 2.05E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Myc-His-tagged EphB4 expressed in CHOK1 cells assessed as phosphorylation by ELISA


Bioorg Med Chem Lett 18: 5717-21 (2009)


Article DOI: 10.1016/j.bmcl.2008.09.087
BindingDB Entry DOI: 10.7270/Q2N016JJ
More data for this
Ligand-Target Pair
Ephrin type-B receptor 4


(Homo sapiens (Human))
BDBM50293245
PNG
(CHEMBL496968 | N,N'-(5-(4-(5-chlorobenzo[d][1,3]di...)
Show SMILES CS(=O)(=O)Nc1cc(Nc2nccc(Nc3c4OCOc4ccc3Cl)n2)cc(NS(C)(=O)=O)c1
Show InChI InChI=1S/C19H19ClN6O6S2/c1-33(27,28)25-12-7-11(8-13(9-12)26-34(2,29)30)22-19-21-6-5-16(24-19)23-17-14(20)3-4-15-18(17)32-10-31-15/h3-9,25-26H,10H2,1-2H3,(H2,21,22,23,24)
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n/an/a 7.18E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Myc-His-tagged EphB4 expressed in CHOK1 cells assessed as phosphorylation by ELISA


Bioorg Med Chem Lett 18: 5717-21 (2009)


Article DOI: 10.1016/j.bmcl.2008.09.087
BindingDB Entry DOI: 10.7270/Q2N016JJ
More data for this
Ligand-Target Pair
Ephrin type-B receptor 4


(Homo sapiens (Human))
BDBM50293243
PNG
(3-(4-(5-chlorobenzo[d][1,3]dioxol-4-ylamino)pyrimi...)
Show SMILES CS(=O)(=O)Nc1cc(Nc2nccc(Nc3c4OCOc4ccc3Cl)n2)cc(c1)S(N)(=O)=O
Show InChI InChI=1S/C18H17ClN6O6S2/c1-32(26,27)25-11-6-10(7-12(8-11)33(20,28)29)22-18-21-5-4-15(24-18)23-16-13(19)2-3-14-17(16)31-9-30-14/h2-8,25H,9H2,1H3,(H2,20,28,29)(H2,21,22,23,24)
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n/an/a 1.41E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Myc-His-tagged EphB4 expressed in CHOK1 cells assessed as phosphorylation by ELISA


Bioorg Med Chem Lett 18: 5717-21 (2009)


Article DOI: 10.1016/j.bmcl.2008.09.087
BindingDB Entry DOI: 10.7270/Q2N016JJ
More data for this
Ligand-Target Pair
Ephrin type-B receptor 4


(Homo sapiens (Human))
BDBM50293241
PNG
(3-(4-(5-chlorobenzo[d][1,3]dioxol-4-ylamino)pyrimi...)
Show SMILES CS(=O)(=O)c1cc(Nc2nccc(Nc3c4OCOc4ccc3Cl)n2)cc(c1)C(N)=O
Show InChI InChI=1S/C19H16ClN5O5S/c1-31(27,28)12-7-10(18(21)26)6-11(8-12)23-19-22-5-4-15(25-19)24-16-13(20)2-3-14-17(16)30-9-29-14/h2-8H,9H2,1H3,(H2,21,26)(H2,22,23,24,25)
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n/an/a 2.22E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Myc-His-tagged EphB4 expressed in CHOK1 cells assessed as phosphorylation by ELISA


Bioorg Med Chem Lett 18: 5717-21 (2009)


Article DOI: 10.1016/j.bmcl.2008.09.087
BindingDB Entry DOI: 10.7270/Q2N016JJ
More data for this
Ligand-Target Pair
Ephrin type-B receptor 4


(Homo sapiens (Human))
BDBM50293246
PNG
(3-(4-(5-chlorobenzo[d][1,3]dioxol-4-ylamino)pyrimi...)
Show SMILES CS(=O)(=O)Nc1cc(Nc2nccc(Nc3c4OCOc4ccc3Cl)n2)cc(c1)C(N)=O
Show InChI InChI=1S/C19H17ClN6O5S/c1-32(28,29)26-12-7-10(18(21)27)6-11(8-12)23-19-22-5-4-15(25-19)24-16-13(20)2-3-14-17(16)31-9-30-14/h2-8,26H,9H2,1H3,(H2,21,27)(H2,22,23,24,25)
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n/an/a>3.00E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Myc-His-tagged EphB4 expressed in CHOK1 cells assessed as phosphorylation by ELISA


Bioorg Med Chem Lett 18: 5717-21 (2009)


Article DOI: 10.1016/j.bmcl.2008.09.087
BindingDB Entry DOI: 10.7270/Q2N016JJ
More data for this
Ligand-Target Pair
Ephrin type-B receptor 4


(Homo sapiens (Human))
BDBM50293249
PNG
(5-(4-(5-chlorobenzo[d][1,3]dioxol-4-ylamino)pyrimi...)
Show SMILES NC(=O)c1cc(Nc2nccc(Nc3c4OCOc4ccc3Cl)n2)cc(c1)C(N)=O
Show InChI InChI=1S/C19H15ClN6O4/c20-12-1-2-13-16(30-8-29-13)15(12)25-14-3-4-23-19(26-14)24-11-6-9(17(21)27)5-10(7-11)18(22)28/h1-7H,8H2,(H2,21,27)(H2,22,28)(H2,23,24,25,26)
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n/an/a>3.00E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Myc-His-tagged EphB4 expressed in CHOK1 cells assessed as phosphorylation by ELISA


Bioorg Med Chem Lett 18: 5717-21 (2009)


Article DOI: 10.1016/j.bmcl.2008.09.087
BindingDB Entry DOI: 10.7270/Q2N016JJ
More data for this
Ligand-Target Pair