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Compile Data Set for Download or QSAR

Found 1538 hits with Last Name = 'degorce' and Initial = 's'   
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
Serine-protein kinase ATM


(Homo sapiens (Human))
BDBM245474
PNG
(US9428503, 1)
Show SMILES CN(C)CCCOc1ccc(cn1)-c1ccc2ncc3n(C)c(=O)n(C4CCOCC4)c3c2c1
Show InChI InChI=1S/C26H31N5O3/c1-29(2)11-4-12-34-24-8-6-19(16-28-24)18-5-7-22-21(15-18)25-23(17-27-22)30(3)26(32)31(25)20-9-13-33-14-10-20/h5-8,15-17,20H,4,9-14H2,1-3H3
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n/an/a 0.0400n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ATM (unknown origin) using p53 as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by HTRF as...


J Med Chem 61: 3823-3841 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01896
BindingDB Entry DOI: 10.7270/Q2RB775P
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50084948
PNG
(CHEMBL195515 | GW7604)
Show SMILES CC\C(=C(/c1ccc(O)cc1)c1ccc(\C=C\C(O)=O)cc1)c1ccccc1
Show InChI InChI=1S/C25H22O3/c1-2-23(19-6-4-3-5-7-19)25(21-13-15-22(26)16-14-21)20-11-8-18(9-12-20)10-17-24(27)28/h3-17,26H,2H2,1H3,(H,27,28)/b17-10+,25-23+
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n/an/a 0.150n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to ER alpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay


J Med Chem 58: 3522-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00066
BindingDB Entry DOI: 10.7270/Q2M32XGF
More data for this
Ligand-Target Pair
Serine-protein kinase ATM


(Homo sapiens (Human))
BDBM245500
PNG
(US9428503, 28)
Show SMILES CO[C@H]1C[C@H](C1)n1c2c(cnc3ccc(cc23)-c2ccc(OCCCN3CCCC3)nc2)n(C)c1=O
Show InChI InChI=1S/C28H33N5O3/c1-31-25-18-29-24-8-6-19(14-23(24)27(25)33(28(31)34)21-15-22(16-21)35-2)20-7-9-26(30-17-20)36-13-5-12-32-10-3-4-11-32/h6-9,14,17-18,21-22H,3-5,10-13,15-16H2,1-2H3/t21-,22+
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ATM autophosphorylation at Ser1981 in human HT29 cells preincubated for 1 hr followed by X ray irradiation and measured after 1 hr by H...


J Med Chem 61: 3823-3841 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01896
BindingDB Entry DOI: 10.7270/Q2RB775P
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50517560
PNG
(CHEMBL4583286)
Show SMILES COc1cc(\C=C\C(O)=O)cc(F)c1[C@H]1N(CC(C)(F)F)[C@H](C)Cc2c1ccc1[nH]ncc21
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AstraZeneca

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells after 18 to 24 hrs by in multiplexed cell assay


J Med Chem 62: 1593-1608 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01837
More data for this
Ligand-Target Pair
Serine-protein kinase ATM


(Homo sapiens (Human))
BDBM245505
PNG
(US9428503, 33)
Show SMILES CO[C@H]1C[C@H](C1)n1c2c(cnc3ccc(cc23)-c2ccc(OCCCN3CCCCC3)nc2)n(C)c1=O
Show InChI InChI=1S/C29H35N5O3/c1-32-26-19-30-25-9-7-20(15-24(25)28(26)34(29(32)35)22-16-23(17-22)36-2)21-8-10-27(31-18-21)37-14-6-13-33-11-4-3-5-12-33/h7-10,15,18-19,22-23H,3-6,11-14,16-17H2,1-2H3/t22-,23+
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ATM autophosphorylation at Ser1981 in human HT29 cells preincubated for 1 hr followed by X ray irradiation and measured after 1 hr by H...


J Med Chem 61: 3823-3841 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01896
BindingDB Entry DOI: 10.7270/Q2RB775P
More data for this
Ligand-Target Pair
Serine-protein kinase ATM


(Homo sapiens (Human))
BDBM245478
PNG
(US9428503, 5)
Show SMILES CN(C)CCCOc1ccc(cn1)-c1ccc2ncc3n(C)c(=O)n([C@@H]4C[C@H](O)C4)c3c2c1
Show InChI InChI=1S/C25H29N5O3/c1-28(2)9-4-10-33-23-8-6-17(14-27-23)16-5-7-21-20(11-16)24-22(15-26-21)29(3)25(32)30(24)18-12-19(31)13-18/h5-8,11,14-15,18-19,31H,4,9-10,12-13H2,1-3H3/t18-,19+
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n/an/a 0.240n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ATM autophosphorylation at Ser1981 in human HT29 cells preincubated for 1 hr followed by X ray irradiation and measured after 1 hr by H...


J Med Chem 61: 3823-3841 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01896
BindingDB Entry DOI: 10.7270/Q2RB775P
More data for this
Ligand-Target Pair
Serine-protein kinase ATM


(Homo sapiens (Human))
BDBM245514
PNG
(US9428503, 42)
Show SMILES CNCCCOc1ccc(cn1)-c1ccc2ncc3n(C)c(=O)n([C@@H]4C[C@@H](C4)OC)c3c2c1
Show InChI InChI=1S/C25H29N5O3/c1-26-9-4-10-33-23-8-6-17(14-28-23)16-5-7-21-20(11-16)24-22(15-27-21)29(2)25(31)30(24)18-12-19(13-18)32-3/h5-8,11,14-15,18-19,26H,4,9-10,12-13H2,1-3H3/t18-,19+
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ATM autophosphorylation at Ser1981 in human HT29 cells preincubated for 1 hr followed by X ray irradiation and measured after 1 hr by H...


J Med Chem 61: 3823-3841 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01896
BindingDB Entry DOI: 10.7270/Q2RB775P
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50153694
PNG
(CHEMBL3774584)
Show SMILES C[C@@H]1Cc2cc(O)ccc2[C@H](N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F
Show InChI InChI=1S/C23H24F3NO3/c1-13-8-15-11-16(28)5-6-17(15)22(27(13)12-23(2,3)26)21-18(24)9-14(10-19(21)25)4-7-20(29)30/h4-7,9-11,13,22,28H,8,12H2,1-3H3,(H,29,30)/b7-4+/t13-,22+/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Downregulation of ERalpha in human MCF7 cells incubated for 18 to 22 hrs by immunofluorescence assay


ACS Med Chem Lett 7: 94-9 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00413
BindingDB Entry DOI: 10.7270/Q2HD7XHZ
More data for this
Ligand-Target Pair
Serine-protein kinase ATM


(Homo sapiens (Human))
BDBM245475
PNG
(US9428503, 2)
Show SMILES CO[C@H]1C[C@H](C1)n1c2c(cnc3ccc(cc23)-c2ccc(OCCCN(C)C)nc2)n(C)c1=O
Show InChI InChI=1S/C26H31N5O3/c1-29(2)10-5-11-34-24-9-7-18(15-28-24)17-6-8-22-21(12-17)25-23(16-27-22)30(3)26(32)31(25)19-13-20(14-19)33-4/h6-9,12,15-16,19-20H,5,10-11,13-14H2,1-4H3/t19-,20+
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ATM autophosphorylation at Ser1981 in human HT29 cells preincubated for 1 hr followed by X ray irradiation and measured after 1 hr by H...


J Med Chem 61: 3823-3841 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01896
BindingDB Entry DOI: 10.7270/Q2RB775P
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM288677
PNG
(US10087191, Example 94)
Show SMILES C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@H](N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F
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AstraZeneca

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells assessed as reduction in ERalpha protein expression after 5 hrs by formaldehyde-staining based a...


J Med Chem 62: 1593-1608 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01837
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM288677
PNG
(US10087191, Example 94)
Show SMILES C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@H](N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F
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AstraZeneca

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells after 18 to 24 hrs by in multiplexed cell assay


J Med Chem 62: 1593-1608 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01837
More data for this
Ligand-Target Pair
Serine-protein kinase ATM


(Homo sapiens (Human))
BDBM245510
PNG
(US9428503, 38)
Show SMILES CO[C@H]1C[C@H](C1)n1c2c(cnc3ccc(cc23)-c2ccc(OCCCN3CCC3)nc2)n(C)c1=O
Show InChI InChI=1S/C27H31N5O3/c1-30-24-17-28-23-7-5-18(13-22(23)26(24)32(27(30)33)20-14-21(15-20)34-2)19-6-8-25(29-16-19)35-12-4-11-31-9-3-10-31/h5-8,13,16-17,20-21H,3-4,9-12,14-15H2,1-2H3/t20-,21+
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ATM autophosphorylation at Ser1981 in human HT29 cells preincubated for 1 hr followed by X ray irradiation and measured after 1 hr by H...


J Med Chem 61: 3823-3841 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01896
BindingDB Entry DOI: 10.7270/Q2RB775P
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50517557
PNG
(CHEMBL4436390)
Show SMILES C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@](C)(N1CC(C)(F)F)c1c(F)cc(\C=C\C(O)=O)cc1F
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n/an/a 0.316n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human GST-tagged ERalpha LBD expressed in baculovirus-infected insect cells by lantha screen assay


J Med Chem 62: 1593-1608 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01837
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50517555
PNG
(CHEMBL4515724)
Show SMILES C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@H](N1CC(C)(C)F)c1ccc(\C=C\C(O)=O)cc1
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n/an/a 0.316n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells after 18 to 24 hrs by in multiplexed cell assay


J Med Chem 62: 1593-1608 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01837
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM288677
PNG
(US10087191, Example 94)
Show SMILES C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@H](N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F
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n/an/a 0.316n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human GST-tagged ERalpha LBD expressed in baculovirus-infected insect cells by lantha screen assay


J Med Chem 62: 1593-1608 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01837
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50517560
PNG
(CHEMBL4583286)
Show SMILES COc1cc(\C=C\C(O)=O)cc(F)c1[C@H]1N(CC(C)(F)F)[C@H](C)Cc2c1ccc1[nH]ncc21
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AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human GST-tagged ERalpha LBD expressed in baculovirus-infected insect cells by lantha screen assay


J Med Chem 62: 1593-1608 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01837
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50517562
PNG
(CHEMBL4586022)
Show SMILES COc1cc(\C=C\C(O)=O)c(F)cc1[C@H]1N(CC(C)(F)F)[C@H](C)Cc2c1ccc1[nH]ncc21
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AstraZeneca

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells after 18 to 24 hrs by in multiplexed cell assay


J Med Chem 62: 1593-1608 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01837
More data for this
Ligand-Target Pair
Serine-protein kinase ATM


(Homo sapiens (Human))
BDBM245490
PNG
(US9428503, 17)
Show SMILES CN(C)CCCOc1ccc(cn1)-c1ccc2ncc3n(C)c(=O)n([C@H]4CCCOC4)c3c2c1
Show InChI InChI=1S/C26H31N5O3/c1-29(2)11-5-13-34-24-10-8-19(15-28-24)18-7-9-22-21(14-18)25-23(16-27-22)30(3)26(32)31(25)20-6-4-12-33-17-20/h7-10,14-16,20H,4-6,11-13,17H2,1-3H3/t20-/m0/s1
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n/an/a 0.330n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ATM autophosphorylation at Ser1981 in human HT29 cells preincubated for 1 hr followed by X ray irradiation and measured after 1 hr by H...


J Med Chem 61: 3823-3841 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01896
BindingDB Entry DOI: 10.7270/Q2RB775P
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50153695
PNG
(CHEMBL3775908)
Show SMILES C[C@H](CF)CN1[C@H](C)Cc2cc(O)ccc2[C@H]1c1c(F)cc(\C=C\C(O)=O)cc1F
Show InChI InChI=1S/C23H24F3NO3/c1-13(11-24)12-27-14(2)7-16-10-17(28)4-5-18(16)23(27)22-19(25)8-15(9-20(22)26)3-6-21(29)30/h3-6,8-10,13-14,23,28H,7,11-12H2,1-2H3,(H,29,30)/b6-3+/t13-,14-,23+/m1/s1
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n/an/a 0.370n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Downregulation of ERalpha in human MCF7 cells incubated for 18 to 22 hrs by immunofluorescence assay


ACS Med Chem Lett 7: 94-9 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00413
BindingDB Entry DOI: 10.7270/Q2HD7XHZ
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50517551
PNG
(CHEMBL4436187)
Show SMILES C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@H](N1CC(C)(F)F)c1c(F)cc(\C=C\C(O)=O)cc1F
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n/an/a 0.398n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human GST-tagged ERalpha LBD expressed in baculovirus-infected insect cells by lantha screen assay


J Med Chem 62: 1593-1608 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01837
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50517551
PNG
(CHEMBL4436187)
Show SMILES C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@H](N1CC(C)(F)F)c1c(F)cc(\C=C\C(O)=O)cc1F
PDB

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n/an/a 0.398n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells after 18 to 24 hrs by in multiplexed cell assay


J Med Chem 62: 1593-1608 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01837
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50517559
PNG
(CHEMBL4584370)
Show SMILES C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@](C)(N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F
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AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human GST-tagged ERalpha LBD expressed in baculovirus-infected insect cells by lantha screen assay


J Med Chem 62: 1593-1608 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01837
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))
BDBM50070262
PNG
(CHEMBL3408270 | US9718800, 9.02b)
Show SMILES C[C@@H](Nc1cc(F)cc(F)c1)c1cc(cc2c1oc(cc2=O)N1CCO[C@@H](C)C1)C(=O)N(C)C
Show InChI InChI=1S/C25H27F2N3O4/c1-14-13-30(5-6-33-14)23-12-22(31)21-8-16(25(32)29(3)4)7-20(24(21)34-23)15(2)28-19-10-17(26)9-18(27)11-19/h7-12,14-15,28H,5-6,13H2,1-4H3/t14-,15+/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of PI3Kbeta in PTEN-null human MDA-MB-468 cells assessed as inhibition of Akt phosphorylation after 2 hrs


J Med Chem 58: 943-62 (2015)


Article DOI: 10.1021/jm501629p
BindingDB Entry DOI: 10.7270/Q2VT1TS8
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50084973
PNG
(CHEMBL3427401)
Show SMILES Cc1cc(F)ccc1-c1c(Oc2ccc(\C=C\C(O)=O)cc2)c2ccc(O)cc2oc1=O
Show InChI InChI=1S/C25H17FO6/c1-14-12-16(26)5-9-19(14)23-24(20-10-6-17(27)13-21(20)32-25(23)30)31-18-7-2-15(3-8-18)4-11-22(28)29/h2-13,27H,1H3,(H,28,29)/b11-4+
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n/an/a 0.400n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to ER alpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay


J Med Chem 58: 3522-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00066
BindingDB Entry DOI: 10.7270/Q2M32XGF
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50153696
PNG
(CHEMBL3774690)
Show SMILES C[C@H](CF)CN1[C@H](C)Cc2cc(O)ccc2[C@H]1c1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C23H26FNO3/c1-15(13-24)14-25-16(2)11-19-12-20(26)8-9-21(19)23(25)18-6-3-17(4-7-18)5-10-22(27)28/h3-10,12,15-16,23,26H,11,13-14H2,1-2H3,(H,27,28)/b10-5+/t15-,16-,23-/m1/s1
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n/an/a 0.400n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Downregulation of ERalpha in human MCF7 cells incubated for 18 to 22 hrs by immunofluorescence assay


ACS Med Chem Lett 7: 94-9 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00413
BindingDB Entry DOI: 10.7270/Q2HD7XHZ
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50084974
PNG
(CHEMBL3427402)
Show SMILES Cc1cc(OC(F)(F)F)ccc1-c1c(Oc2ccc(\C=C\C(O)=O)cc2)c2ccc(O)cc2oc1=O
Show InChI InChI=1S/C26H17F3O7/c1-14-12-18(36-26(27,28)29)8-10-19(14)23-24(20-9-5-16(30)13-21(20)35-25(23)33)34-17-6-2-15(3-7-17)4-11-22(31)32/h2-13,30H,1H3,(H,31,32)/b11-4+
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n/an/a 0.5n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to ER alpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay


J Med Chem 58: 3522-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00066
BindingDB Entry DOI: 10.7270/Q2M32XGF
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50517562
PNG
(CHEMBL4586022)
Show SMILES COc1cc(\C=C\C(O)=O)c(F)cc1[C@H]1N(CC(C)(F)F)[C@H](C)Cc2c1ccc1[nH]ncc21
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n/an/a 0.501n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human GST-tagged ERalpha LBD expressed in baculovirus-infected insect cells by lantha screen assay


J Med Chem 62: 1593-1608 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01837
More data for this
Ligand-Target Pair
Serine-protein kinase ATM


(Homo sapiens (Human))
BDBM245474
PNG
(US9428503, 1)
Show SMILES CN(C)CCCOc1ccc(cn1)-c1ccc2ncc3n(C)c(=O)n(C4CCOCC4)c3c2c1
Show InChI InChI=1S/C26H31N5O3/c1-29(2)11-4-12-34-24-8-6-19(16-28-24)18-5-7-22-21(15-18)25-23(17-27-22)30(3)26(32)31(25)20-9-13-33-14-10-20/h5-8,15-17,20H,4,9-14H2,1-3H3
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n/an/a 0.570n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ATM autophosphorylation at Ser1981 in human HT29 cells preincubated for 1 hr followed by X ray irradiation and measured after 1 hr by H...


J Med Chem 61: 3823-3841 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01896
BindingDB Entry DOI: 10.7270/Q2RB775P
More data for this
Ligand-Target Pair
Serine-protein kinase ATM


(Homo sapiens (Human))
BDBM50459018
PNG
(CHEMBL4166405)
Show SMILES COCc1ccc(cn1)-c1cc2c(N[C@@H](C)c3ccn(C)n3)c(cnc2cc1F)C(N)=O
Show InChI InChI=1S/C23H23FN6O2/c1-13(20-6-7-30(2)29-20)28-22-17-8-16(14-4-5-15(12-32-3)26-10-14)19(24)9-21(17)27-11-18(22)23(25)31/h4-11,13H,12H2,1-3H3,(H2,25,31)(H,27,28)/t13-/m0/s1
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n/an/a 0.600n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ATM (unknown origin) using p53 as substrate incubated for 30 mins followed by substrate addition measured after 2 hrs in presence of AT...


J Med Chem 59: 6281-92 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00519
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50517563
PNG
(CHEMBL4541930)
Show SMILES CC(C)CN1[C@H](C)Cc2c(ccc3[nH]ncc23)[C@H]1c1ccc(\C=C\C(O)=O)cc1
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n/an/a 0.631n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells after 18 to 24 hrs by in multiplexed cell assay


J Med Chem 62: 1593-1608 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01837
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50517564
PNG
(CHEMBL4536148)
Show SMILES COc1cc(\C=C\C(O)=O)ccc1[C@H]1N(CC(C)(C)F)[C@H](C)Cc2c1ccc1[nH]ncc21
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n/an/a 0.631n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells after 18 to 24 hrs by in multiplexed cell assay


J Med Chem 62: 1593-1608 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01837
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50517559
PNG
(CHEMBL4584370)
Show SMILES C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@](C)(N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F
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n/an/a 0.631n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells after 18 to 24 hrs by in multiplexed cell assay


J Med Chem 62: 1593-1608 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01837
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50153661
PNG
(CHEMBL3774510)
Show SMILES C[C@H](CF)CN1[C@@H](c2ccc(O)cc2CC1(C)C)c1c(F)cc(\C=C\C(O)=O)cc1F
Show InChI InChI=1S/C24H26F3NO3/c1-14(12-25)13-28-23(18-6-5-17(29)10-16(18)11-24(28,2)3)22-19(26)8-15(9-20(22)27)4-7-21(30)31/h4-10,14,23,29H,11-13H2,1-3H3,(H,30,31)/b7-4+/t14-,23+/m1/s1
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n/an/a 0.690n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of fluormone ES2 from GST-tagged recombinant human ERalpha LBD after 1 hr by Lanthascreen TR-FRET assay


ACS Med Chem Lett 7: 94-9 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00413
BindingDB Entry DOI: 10.7270/Q2HD7XHZ
More data for this
Ligand-Target Pair
Serine-protein kinase ATM


(Homo sapiens (Human))
BDBM245491
PNG
(US9428503, 18)
Show SMILES CO[C@H]1C[C@H](C1)n1c2c(cnc3ccc(cc23)-c2ccc(OCCCN(C)C)nc2F)n(C)c1=O
Show InChI InChI=1S/C26H30FN5O3/c1-30(2)10-5-11-35-23-9-7-19(25(27)29-23)16-6-8-21-20(12-16)24-22(15-28-21)31(3)26(33)32(24)17-13-18(14-17)34-4/h6-9,12,15,17-18H,5,10-11,13-14H2,1-4H3/t17-,18+
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n/an/a 0.760n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ATM autophosphorylation at Ser1981 in human HT29 cells preincubated for 1 hr followed by X ray irradiation and measured after 1 hr by H...


J Med Chem 61: 3823-3841 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01896
BindingDB Entry DOI: 10.7270/Q2RB775P
More data for this
Ligand-Target Pair
Serine-protein kinase ATM


(Homo sapiens (Human))
BDBM245481
PNG
(US9428503, 8)
Show SMILES CN(C)CCCOc1ccc(cn1)-c1cc2c3n(C4CCOCC4)c(=O)n(C)c3cnc2cc1F
Show InChI InChI=1S/C26H30FN5O3/c1-30(2)9-4-10-35-24-6-5-17(15-29-24)19-13-20-22(14-21(19)27)28-16-23-25(20)32(26(33)31(23)3)18-7-11-34-12-8-18/h5-6,13-16,18H,4,7-12H2,1-3H3
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n/an/a 0.780n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ATM autophosphorylation at Ser1981 in human HT29 cells preincubated for 1 hr followed by X ray irradiation and measured after 1 hr by H...


J Med Chem 61: 3823-3841 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01896
BindingDB Entry DOI: 10.7270/Q2RB775P
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50517557
PNG
(CHEMBL4436390)
Show SMILES C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@](C)(N1CC(C)(F)F)c1c(F)cc(\C=C\C(O)=O)cc1F
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n/an/a 0.794n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells after 18 to 24 hrs by in multiplexed cell assay


J Med Chem 62: 1593-1608 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01837
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50517558
PNG
(CHEMBL4462367)
Show SMILES CC(C)CN1[C@H](C)Cc2c(ccc3[nH]ncc23)[C@H]1c1c(F)cc(\C=C\C(O)=O)cc1F
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n/an/a 0.794n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells after 18 to 24 hrs by in multiplexed cell assay


J Med Chem 62: 1593-1608 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01837
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM288677
PNG
(US10087191, Example 94)
Show SMILES C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@H](N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F
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n/an/a 0.794n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells assessed as reduction in ERalpha protein expression after 5 hrs in absence of 0.25 uM tamoxifen ...


J Med Chem 62: 1593-1608 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01837
More data for this
Ligand-Target Pair
Serine-protein kinase ATM


(Homo sapiens (Human))
BDBM50535970
PNG
(CHEMBL4569967)
Show SMILES O=c1cc(oc(c1)-c1cccc2Cc3ccccc3Sc12)N1CCOCC1
Show InChI InChI=1S/C22H19NO3S/c24-17-13-19(26-21(14-17)23-8-10-25-11-9-23)18-6-3-5-16-12-15-4-1-2-7-20(15)27-22(16)18/h1-7,13-14H,8-12H2
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n/an/a 0.800n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ATM (unknown origin) using p53 as substrate incubated for 30 mins followed by substrate addition measured after 2 hrs in presence of AT...


J Med Chem 59: 6281-92 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00519
More data for this
Ligand-Target Pair
Serine-protein kinase ATM


(Homo sapiens (Human))
BDBM245489
PNG
(US9428503, 16)
Show SMILES CN(C)CCCOc1ccc(cn1)-c1ccc2ncc3n(C)c(=O)n([C@@H]4CCCOC4)c3c2c1
Show InChI InChI=1S/C26H31N5O3/c1-29(2)11-5-13-34-24-10-8-19(15-28-24)18-7-9-22-21(14-18)25-23(16-27-22)30(3)26(32)31(25)20-6-4-12-33-17-20/h7-10,14-16,20H,4-6,11-13,17H2,1-3H3/t20-/m1/s1
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n/an/a 0.940n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ATM autophosphorylation at Ser1981 in human HT29 cells preincubated for 1 hr followed by X ray irradiation and measured after 1 hr by H...


J Med Chem 61: 3823-3841 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01896
BindingDB Entry DOI: 10.7270/Q2RB775P
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50153708
PNG
(CHEMBL3774777)
Show SMILES OC(=O)\C=C\c1ccc(cc1)C1N(CCc2cc(O)ccc12)c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C25H20F3NO4/c26-25(27,28)33-21-9-6-19(7-10-21)29-14-13-18-15-20(30)8-11-22(18)24(29)17-4-1-16(2-5-17)3-12-23(31)32/h1-12,15,24,30H,13-14H2,(H,31,32)/b12-3+
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n/an/a 0.960n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of fluormone ES2 from GST-tagged recombinant human ERalpha LBD after 1 hr by Lanthascreen TR-FRET assay


ACS Med Chem Lett 7: 94-9 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00413
BindingDB Entry DOI: 10.7270/Q2HD7XHZ
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50153694
PNG
(CHEMBL3774584)
Show SMILES C[C@@H]1Cc2cc(O)ccc2[C@H](N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F
Show InChI InChI=1S/C23H24F3NO3/c1-13-8-15-11-16(28)5-6-17(15)22(27(13)12-23(2,3)26)21-18(24)9-14(10-19(21)25)4-7-20(29)30/h4-7,9-11,13,22,28H,8,12H2,1-3H3,(H,29,30)/b7-4+/t13-,22+/m1/s1
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n/an/a 0.970n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of fluormone ES2 from GST-tagged recombinant human ERalpha LBD after 1 hr by Lanthascreen TR-FRET assay


ACS Med Chem Lett 7: 94-9 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00413
BindingDB Entry DOI: 10.7270/Q2HD7XHZ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))
BDBM119230
PNG
(US8673906, 1.01 | US9718800, 1.01)
Show SMILES CC(Nc1cccc(F)c1)c1cc(cc2c1oc(cc2=O)N1CCOCC1)C(=O)NCCN(C)C
Show InChI InChI=1S/C26H31FN4O4/c1-17(29-20-6-4-5-19(27)15-20)21-13-18(26(33)28-7-8-30(2)3)14-22-23(32)16-24(35-25(21)22)31-9-11-34-12-10-31/h4-6,13-17,29H,7-12H2,1-3H3,(H,28,33)
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n/an/a 1n/an/an/an/an/a25



AstraZeneca AB

US Patent


Assay Description
Compounds in 100% DMSO were added to assay plates by acoustic dispensing. PI3Kβ was added in a Tris buffer (50 mM Tris pH7.4, 0.05% CHAPS, 2.1 m...


US Patent US9718800 (2017)


BindingDB Entry DOI: 10.7270/Q2P2714C
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50517552
PNG
(CHEMBL4517931)
Show SMILES COc1cc(\C=C\C(O)=O)ccc1[C@H]1N(CC(C)(F)F)[C@H](C)Cc2c1ccc1[nH]ncc21
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AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human GST-tagged ERalpha LBD expressed in baculovirus-infected insect cells by lantha screen assay


J Med Chem 62: 1593-1608 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01837
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM288677
PNG
(US10087191, Example 94)
Show SMILES C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@H](N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F
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AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at ERalpha in human MCF7 cells assessed as inhibition of estradiol-driven PR response by microplate cytometry


J Med Chem 62: 1593-1608 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01837
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50505750
PNG
(CHEMBL4539647)
Show SMILES CC(=O)N1CCN(CC1)[C@H]1CC[C@@H](CC1)Nc1nc(Nc2cnn(C)c2)nc2ccc(cc12)C#N
Show InChI InChI=1S/C25H31N9O/c1-17(35)33-9-11-34(12-10-33)21-6-4-19(5-7-21)28-24-22-13-18(14-26)3-8-23(22)30-25(31-24)29-20-15-27-32(2)16-20/h3,8,13,15-16,19,21H,4-7,9-12H2,1-2H3,(H2,28,29,30,31)/t19-,21-
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 (unknown origin) in presence of 5 mM ATP by enzymatic assay


J Med Chem 62: 9918-9930 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01346
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))
BDBM50070324
PNG
(CHEMBL3408252)
Show SMILES C[C@@H](Nc1cc(F)cc(Cl)c1)c1cc(cc2c1oc(cc2=O)N1CCOCC1)C(=O)N(C)C
Show InChI InChI=1S/C24H25ClFN3O4/c1-14(27-18-11-16(25)10-17(26)12-18)19-8-15(24(31)28(2)3)9-20-21(30)13-22(33-23(19)20)29-4-6-32-7-5-29/h8-14,27H,4-7H2,1-3H3/t14-/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of PI3Kbeta in PTEN-null human MDA-MB-468 cells assessed as inhibition of Akt phosphorylation after 2 hrs


J Med Chem 58: 943-62 (2015)


Article DOI: 10.1021/jm501629p
BindingDB Entry DOI: 10.7270/Q2VT1TS8
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50084971
PNG
(CHEMBL3427399)
Show SMILES Cc1cc(OC(F)(F)F)ccc1-c1c(Cc2ccc(\C=C\C(O)=O)cc2)c2ccc(O)cc2oc1=O
Show InChI InChI=1S/C27H19F3O6/c1-15-12-19(36-27(28,29)30)8-10-20(15)25-22(21-9-7-18(31)14-23(21)35-26(25)34)13-17-4-2-16(3-5-17)6-11-24(32)33/h2-12,14,31H,13H2,1H3,(H,32,33)/b11-6+
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AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to ER alpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay


J Med Chem 58: 3522-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00066
BindingDB Entry DOI: 10.7270/Q2M32XGF
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50517552
PNG
(CHEMBL4517931)
Show SMILES COc1cc(\C=C\C(O)=O)ccc1[C@H]1N(CC(C)(F)F)[C@H](C)Cc2c1ccc1[nH]ncc21
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AstraZeneca

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells after 18 to 24 hrs by in multiplexed cell assay


J Med Chem 62: 1593-1608 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01837
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50505749
PNG
(CHEMBL4439748)
Show SMILES COC(=O)N1CCN(CC1)[C@H]1CC[C@@H](CC1)Nc1nc(Nc2cnn(C)c2)nc2ccc(cc12)C#N
Show InChI InChI=1S/C25H31N9O2/c1-32-16-19(15-27-32)29-24-30-22-8-3-17(14-26)13-21(22)23(31-24)28-18-4-6-20(7-5-18)33-9-11-34(12-10-33)25(35)36-2/h3,8,13,15-16,18,20H,4-7,9-12H2,1-2H3,(H2,28,29,30,31)/t18-,20-
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 (unknown origin) in presence of 5 mM ATP by enzymatic assay


J Med Chem 62: 9918-9930 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01346
More data for this
Ligand-Target Pair
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