Compile Data Set for Download or QSAR

Found 1726 hits with Last Name = 'degorce' and Initial = 'sl'   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Serine-protein kinase ATM (Homo sapiens (Human))	BDBM245474 (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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0400	n/a	n/a	n/a	n/a	n/a	n/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 (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+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.150	n/a	n/a	n/a	n/a	n/a	n/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 (US9428503, 28) Show SMILES CO[C@H]1C[C@H](C1)n1c2c(cnc3ccc(cc23)-c2ccc(OCCCN3CCCC3)nc2)n(C)c1=O |r,wD:4.6,2.1,(3.62,4.9,;3.22,3.41,;4.31,2.32,;4.31,.78,;5.85,.78,;5.85,2.32,;6.93,-.31,;6.61,-1.82,;7.95,-2.59,;7.95,-4.13,;6.61,-4.9,;5.28,-4.13,;3.95,-4.9,;2.61,-4.13,;2.61,-2.59,;3.95,-1.82,;5.28,-2.59,;1.28,-1.82,;1.28,-.28,;-.05,.49,;-1.39,-.28,;-2.72,.49,;-4.06,-.28,;-5.39,.49,;-6.72,-.28,;-8.06,.49,;-8.06,2.03,;-9.52,2.51,;-10.43,1.26,;-9.52,.02,;-1.39,-1.82,;-.05,-2.59,;9.09,-1.56,;10.43,-2.33,;8.47,-.15,;9.24,1.19,)| 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+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.170	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50517560 (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 |r| Show InChI InChI=1S/C24H24F3N3O3/c1-13-8-16-15(5-6-19-17(16)11-28-29-19)23(30(13)12-24(2,26)27)22-18(25)9-14(4-7-21(31)32)10-20(22)33-3/h4-7,9-11,13,23H,8,12H2,1-3H3,(H,28,29)(H,31,32)/b7-4+/t13-,23+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/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 BindingDB Entry DOI: 10.7270/Q2NZ8C16
					More data for this Ligand-Target Pair
Serine-protein kinase ATM (Homo sapiens (Human))	BDBM245505 (US9428503, 33) Show SMILES CO[C@H]1C[C@H](C1)n1c2c(cnc3ccc(cc23)-c2ccc(OCCCN3CCCCC3)nc2)n(C)c1=O |r,wD:4.6,2.1,(3.76,4.9,;3.37,3.41,;4.45,2.32,;4.45,.78,;5.99,.78,;5.99,2.32,;7.08,-.31,;6.76,-1.82,;8.1,-2.59,;8.1,-4.13,;6.76,-4.9,;5.43,-4.13,;4.1,-4.9,;2.76,-4.13,;2.76,-2.59,;4.1,-1.82,;5.43,-2.59,;1.43,-1.82,;1.43,-.28,;.09,.49,;-1.24,-.28,;-2.57,.49,;-3.91,-.28,;-5.24,.49,;-6.57,-.28,;-7.91,.49,;-7.91,2.03,;-9.24,2.8,;-10.57,2.03,;-10.57,.49,;-9.24,-.28,;-1.24,-1.82,;.09,-2.59,;9.24,-1.56,;10.57,-2.33,;8.61,-.15,;9.38,1.19,)| 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+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM245478 (US9428503, 5) Show SMILES CN(C)CCCOc1ccc(cn1)-c1ccc2ncc3n(C)c(=O)n([C@@H]4C[C@H](O)C4)c3c2c1 |r,wD:25.25,27.28,(-9.98,.47,;-8.65,1.24,;-8.65,2.78,;-7.32,.47,;-5.98,1.24,;-4.65,.47,;-3.32,1.24,;-1.98,.47,;-.65,1.24,;.68,.47,;.68,-1.07,;-.65,-1.84,;-1.98,-1.07,;2.02,-1.84,;2.02,-3.38,;3.35,-4.15,;4.69,-3.38,;6.02,-4.15,;7.35,-3.38,;7.35,-1.84,;8.5,-.81,;9.98,-1.21,;7.87,.6,;8.64,1.93,;6.34,.43,;5.25,1.52,;3.71,1.52,;3.71,3.06,;2.62,4.15,;5.25,3.06,;6.02,-1.07,;4.69,-1.84,;3.35,-1.07,)| 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+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.240	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50153694 (CHEMBL3774584) Show SMILES C[C@@H]1Cc2cc(O)ccc2[C@H](N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F |r| 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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.25	n/a	n/a	n/a	n/a	n/a	n/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
Serine-protein kinase ATM (Homo sapiens (Human))	BDBM245475 (US9428503, 2) Show SMILES CO[C@H]1C[C@H](C1)n1c2c(cnc3ccc(cc23)-c2ccc(OCCCN(C)C)nc2)n(C)c1=O |r,wD:4.6,2.1,(3.02,4.9,;2.62,3.41,;3.71,2.32,;3.71,.78,;5.25,.78,;5.25,2.32,;6.34,-.31,;6.02,-1.82,;7.35,-2.59,;7.35,-4.13,;6.02,-4.9,;4.69,-4.13,;3.35,-4.9,;2.02,-4.13,;2.02,-2.59,;3.35,-1.82,;4.69,-2.59,;.68,-1.82,;.68,-.28,;-.65,.49,;-1.98,-.28,;-3.32,.49,;-4.65,-.28,;-5.98,.49,;-7.32,-.28,;-8.65,.49,;-9.99,-.28,;-8.65,2.03,;-1.98,-1.82,;-.65,-2.59,;8.5,-1.56,;9.99,-1.95,;7.87,-.15,;8.64,1.19,)| 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+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.25	n/a	n/a	n/a	n/a	n/a	n/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 (US9428503, 42) Show SMILES CNCCCOc1ccc(cn1)-c1ccc2ncc3n(C)c(=O)n([C@@H]4C[C@@H](C4)OC)c3c2c1 |r,wD:24.24,26.29,(-9.91,.47,;-8.57,1.24,;-7.24,.47,;-5.91,1.24,;-4.57,.47,;-3.24,1.24,;-1.91,.47,;-.57,1.24,;.76,.47,;.76,-1.07,;-.57,-1.84,;-1.91,-1.07,;2.1,-1.84,;2.1,-3.38,;3.43,-4.15,;4.76,-3.38,;6.1,-4.15,;7.43,-3.38,;7.43,-1.84,;8.57,-.81,;9.91,-1.58,;7.95,.6,;8.72,1.93,;6.42,.43,;5.33,1.52,;3.79,1.52,;3.79,3.06,;5.33,3.06,;2.7,4.15,;1.21,3.75,;6.1,-1.07,;4.76,-1.84,;3.43,-1.07,)| 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+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.25	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM288677 (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 |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.251	n/a	n/a	n/a	n/a	n/a	n/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 by formaldehyde-staining based a...				J Med Chem 62: 1593-1608 (2019) Article DOI: 10.1021/acs.jmedchem.8b01837 BindingDB Entry DOI: 10.7270/Q2NZ8C16
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM288677 (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 |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.251	n/a	n/a	n/a	n/a	n/a	n/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 BindingDB Entry DOI: 10.7270/Q2NZ8C16
					More data for this Ligand-Target Pair
Serine-protein kinase ATM (Homo sapiens (Human))	BDBM245510 (US9428503, 38) Show SMILES CO[C@H]1C[C@H](C1)n1c2c(cnc3ccc(cc23)-c2ccc(OCCCN3CCC3)nc2)n(C)c1=O |r,wD:4.6,2.1,(3.37,4.9,;2.97,3.41,;4.06,2.32,;4.06,.78,;5.6,.78,;5.6,2.32,;6.69,-.31,;6.37,-1.82,;7.71,-2.59,;7.71,-4.13,;6.37,-4.9,;5.04,-4.13,;3.7,-4.9,;2.37,-4.13,;2.37,-2.59,;3.7,-1.82,;5.04,-2.59,;1.04,-1.82,;1.04,-.28,;-.3,.49,;-1.63,-.28,;-2.96,.49,;-4.3,-.28,;-5.63,.49,;-6.96,-.28,;-8.3,.49,;-8.7,1.98,;-10.18,1.58,;-9.79,.1,;-1.63,-1.82,;-.3,-2.59,;8.85,-1.56,;10.18,-2.33,;8.22,-.15,;8.99,1.19,)| 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+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.290	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM288677 (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 |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.316	n/a	n/a	n/a	n/a	n/a	n/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 BindingDB Entry DOI: 10.7270/Q2NZ8C16
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50517562 (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 |r| Show InChI InChI=1S/C24H24F3N3O3/c1-13-8-16-15(5-6-20-18(16)11-28-29-20)23(30(13)12-24(2,26)27)17-10-19(25)14(4-7-22(31)32)9-21(17)33-3/h4-7,9-11,13,23H,8,12H2,1-3H3,(H,28,29)(H,31,32)/b7-4+/t13-,23+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.316	n/a	n/a	n/a	n/a	n/a	n/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 BindingDB Entry DOI: 10.7270/Q2NZ8C16
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50517557 (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 |r| Show InChI InChI=1S/C24H23F4N3O2/c1-13-8-15-16-11-29-30-20(16)6-5-17(15)24(3,31(13)12-23(2,27)28)22-18(25)9-14(10-19(22)26)4-7-21(32)33/h4-7,9-11,13H,8,12H2,1-3H3,(H,29,30)(H,32,33)/b7-4+/t13-,24+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.316	n/a	n/a	n/a	n/a	n/a	n/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 BindingDB Entry DOI: 10.7270/Q2NZ8C16
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50517560 (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 |r| Show InChI InChI=1S/C24H24F3N3O3/c1-13-8-16-15(5-6-19-17(16)11-28-29-19)23(30(13)12-24(2,26)27)22-18(25)9-14(4-7-21(31)32)10-20(22)33-3/h4-7,9-11,13,23H,8,12H2,1-3H3,(H,28,29)(H,31,32)/b7-4+/t13-,23+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.316	n/a	n/a	n/a	n/a	n/a	n/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 BindingDB Entry DOI: 10.7270/Q2NZ8C16
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50517555 (CHEMBL4515724) Show SMILES C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@H](N1CC(C)(C)F)c1ccc(\C=C\C(O)=O)cc1 |r| Show InChI InChI=1S/C24H26FN3O2/c1-15-12-19-18(9-10-21-20(19)13-26-27-21)23(28(15)14-24(2,3)25)17-7-4-16(5-8-17)6-11-22(29)30/h4-11,13,15,23H,12,14H2,1-3H3,(H,26,27)(H,29,30)/b11-6+/t15-,23-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.316	n/a	n/a	n/a	n/a	n/a	n/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 BindingDB Entry DOI: 10.7270/Q2NZ8C16
					More data for this Ligand-Target Pair
Serine-protein kinase ATM (Homo sapiens (Human))	BDBM245490 (US9428503, 17) Show SMILES CN(C)CCCOc1ccc(cn1)-c1ccc2ncc3n(C)c(=O)n([C@H]4CCCOC4)c3c2c1 |r| 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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.330	n/a	n/a	n/a	n/a	n/a	n/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 (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 |r| 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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.370	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50517551 (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 |r| Show InChI InChI=1S/C23H21F4N3O2/c1-12-7-15-14(4-5-19-16(15)10-28-29-19)22(30(12)11-23(2,26)27)21-17(24)8-13(9-18(21)25)3-6-20(31)32/h3-6,8-10,12,22H,7,11H2,1-2H3,(H,28,29)(H,31,32)/b6-3+/t12-,22+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.398	n/a	n/a	n/a	n/a	n/a	n/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 BindingDB Entry DOI: 10.7270/Q2NZ8C16
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50517559 (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 |r| Show InChI InChI=1S/C25H26F3N3O2/c1-14-9-16-17-12-29-30-21(17)7-6-18(16)25(4,31(14)13-24(2,3)28)23-19(26)10-15(11-20(23)27)5-8-22(32)33/h5-8,10-12,14H,9,13H2,1-4H3,(H,29,30)(H,32,33)/b8-5+/t14-,25+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.398	n/a	n/a	n/a	n/a	n/a	n/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 BindingDB Entry DOI: 10.7270/Q2NZ8C16
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50517551 (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 |r| Show InChI InChI=1S/C23H21F4N3O2/c1-12-7-15-14(4-5-19-16(15)10-28-29-19)22(30(12)11-23(2,26)27)21-17(24)8-13(9-18(21)25)3-6-20(31)32/h3-6,8-10,12,22H,7,11H2,1-2H3,(H,28,29)(H,31,32)/b6-3+/t12-,22+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.398	n/a	n/a	n/a	n/a	n/a	n/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 BindingDB Entry DOI: 10.7270/Q2NZ8C16
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50153696 (CHEMBL3774690) Show SMILES C[C@H](CF)CN1[C@H](C)Cc2cc(O)ccc2[C@H]1c1ccc(\C=C\C(O)=O)cc1 |r| 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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50084973 (CHEMBL3427401) Show SMILES Cc1cc(F)ccc1-c1c(Oc2ccc(\C=C\C(O)=O)cc2)c2ccc(O)cc2oc1=O |(-5.36,-.45,;-5.35,.78,;-6.68,1.56,;-6.67,3.1,;-7.73,3.72,;-5.33,3.86,;-4,3.08,;-4.01,1.54,;-2.68,.77,;-1.33,1.54,;-1.33,3.08,;.01,3.84,;1.34,3.07,;2.68,3.83,;2.69,5.37,;4.02,6.14,;4.03,7.68,;5.37,8.44,;6.43,7.82,;5.37,9.68,;1.36,6.15,;.02,5.38,;,.77,;1.33,1.54,;2.66,.77,;2.66,-.77,;3.73,-1.38,;1.33,-1.54,;,-.77,;-1.33,-1.54,;-2.68,-.77,;-3.75,-1.39,)| 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+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50084974 (CHEMBL3427402) Show SMILES Cc1cc(OC(F)(F)F)ccc1-c1c(Oc2ccc(\C=C\C(O)=O)cc2)c2ccc(O)cc2oc1=O |(5.33,.26,;5.33,-.77,;6.66,-1.54,;6.66,-3.08,;8,-3.85,;9.33,-3.08,;9.33,-2.06,;10.4,-2.47,;10.22,-3.6,;5.33,-3.85,;3.99,-3.08,;4,-1.54,;2.66,-.77,;1.33,-1.54,;1.33,-3.08,;0,-3.85,;0,-5.39,;-1.33,-6.16,;-2.66,-5.39,;-4,-6.16,;-5.33,-5.39,;-6.67,-6.16,;-6.67,-7.39,;-7.74,-5.54,;-2.67,-3.85,;-1.33,-3.08,;,-.77,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-3.75,1.39,;-1.33,1.54,;,.77,;1.33,1.54,;2.66,.77,;3.73,1.38,)| 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+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50517562 (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 |r| Show InChI InChI=1S/C24H24F3N3O3/c1-13-8-16-15(5-6-20-18(16)11-28-29-20)23(30(13)12-24(2,26)27)17-10-19(25)14(4-7-22(31)32)9-21(17)33-3/h4-7,9-11,13,23H,8,12H2,1-3H3,(H,28,29)(H,31,32)/b7-4+/t13-,23+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.501	n/a	n/a	n/a	n/a	n/a	n/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 BindingDB Entry DOI: 10.7270/Q2NZ8C16
					More data for this Ligand-Target Pair
Serine-protein kinase ATM (Homo sapiens (Human))	BDBM245474 (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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.570	n/a	n/a	n/a	n/a	n/a	n/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
Interleukin-1 receptor-associated kinase 4 (Homo sapiens (Human))	BDBM50593696 (CHEMBL5200601) Show SMILES C[C@H]1C[C@H](CCN1C)n1cc(Nc2nc(NC3(C)CC3)c3c(ccn(C)c3=O)n2)cn1 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmc.2022.116729 BindingDB Entry DOI: 10.7270/Q22V2M4V
					More data for this Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4 (Homo sapiens (Human))	BDBM50612188 (CHEMBL5283628) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	UniChem		n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4 (Homo sapiens (Human))	BDBM50593694 (CHEMBL5193253) Show SMILES CN1CC[C@@H]([C@H](F)C1)n1cc(Nc2nc(NC3(C)CC3)c3c(ccn(C)c3=O)n2)cn1 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmc.2022.116729 BindingDB Entry DOI: 10.7270/Q22V2M4V
					More data for this Ligand-Target Pair
Serine-protein kinase ATM (Homo sapiens (Human))	BDBM50459018 (CHEMBL4166405) Show SMILES COCc1ccc(cn1)-c1cc2c(N[C@@H](C)c3ccn(C)n3)c(cnc2cc1F)C(N)=O |r| 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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/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 BindingDB Entry DOI: 10.7270/Q2NV9NR8
					More data for this Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4 (Homo sapiens (Human))	BDBM50612201 (CHEMBL5270030) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	UniChem		n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50517559 (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 |r| Show InChI InChI=1S/C25H26F3N3O2/c1-14-9-16-17-12-29-30-21(17)7-6-18(16)25(4,31(14)13-24(2,3)28)23-19(26)10-15(11-20(23)27)5-8-22(32)33/h5-8,10-12,14H,9,13H2,1-4H3,(H,29,30)(H,32,33)/b8-5+/t14-,25+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.631	n/a	n/a	n/a	n/a	n/a	n/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 BindingDB Entry DOI: 10.7270/Q2NZ8C16
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50517563 (CHEMBL4541930) Show SMILES CC(C)CN1[C@H](C)Cc2c(ccc3[nH]ncc23)[C@H]1c1ccc(\C=C\C(O)=O)cc1 |r| Show InChI InChI=1S/C24H27N3O2/c1-15(2)14-27-16(3)12-20-19(9-10-22-21(20)13-25-26-22)24(27)18-7-4-17(5-8-18)6-11-23(28)29/h4-11,13,15-16,24H,12,14H2,1-3H3,(H,25,26)(H,28,29)/b11-6+/t16-,24-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.631	n/a	n/a	n/a	n/a	n/a	n/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 BindingDB Entry DOI: 10.7270/Q2NZ8C16
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50517564 (CHEMBL4536148) Show SMILES COc1cc(\C=C\C(O)=O)ccc1[C@H]1N(CC(C)(C)F)[C@H](C)Cc2c1ccc1[nH]ncc21 |r| Show InChI InChI=1S/C25H28FN3O3/c1-15-11-19-17(8-9-21-20(19)13-27-28-21)24(29(15)14-25(2,3)26)18-7-5-16(6-10-23(30)31)12-22(18)32-4/h5-10,12-13,15,24H,11,14H2,1-4H3,(H,27,28)(H,30,31)/b10-6+/t15-,24+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.631	n/a	n/a	n/a	n/a	n/a	n/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 BindingDB Entry DOI: 10.7270/Q2NZ8C16
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50153661 (CHEMBL3774510) Show SMILES C[C@H](CF)CN1[C@@H](c2ccc(O)cc2CC1(C)C)c1c(F)cc(\C=C\C(O)=O)cc1F |r| 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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.690	n/a	n/a	n/a	n/a	n/a	n/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 (US9428503, 18) Show SMILES CO[C@H]1C[C@H](C1)n1c2c(cnc3ccc(cc23)-c2ccc(OCCCN(C)C)nc2F)n(C)c1=O |r,wD:4.6,2.1,(3.02,4.9,;2.62,3.41,;3.71,2.32,;3.71,.78,;5.25,.78,;5.25,2.32,;6.34,-.31,;6.02,-1.82,;7.35,-2.59,;7.35,-4.13,;6.02,-4.9,;4.69,-4.13,;3.35,-4.9,;2.02,-4.13,;2.02,-2.59,;3.35,-1.82,;4.69,-2.59,;.68,-1.82,;.68,-.28,;-.65,.49,;-1.98,-.28,;-3.32,.49,;-4.65,-.28,;-5.98,.49,;-7.32,-.28,;-8.65,.49,;-9.98,-.28,;-8.65,2.03,;-1.98,-1.82,;-.65,-2.59,;-.65,-4.13,;8.5,-1.56,;9.98,-1.95,;7.87,-.15,;8.64,1.19,)| 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+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.760	n/a	n/a	n/a	n/a	n/a	n/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 (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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.780	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50517558 (CHEMBL4462367) Show SMILES CC(C)CN1[C@H](C)Cc2c(ccc3[nH]ncc23)[C@H]1c1c(F)cc(\C=C\C(O)=O)cc1F |r| Show InChI InChI=1S/C24H25F2N3O2/c1-13(2)12-29-14(3)8-17-16(5-6-21-18(17)11-27-28-21)24(29)23-19(25)9-15(10-20(23)26)4-7-22(30)31/h4-7,9-11,13-14,24H,8,12H2,1-3H3,(H,27,28)(H,30,31)/b7-4+/t14-,24+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.794	n/a	n/a	n/a	n/a	n/a	n/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 BindingDB Entry DOI: 10.7270/Q2NZ8C16
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50517557 (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 |r| Show InChI InChI=1S/C24H23F4N3O2/c1-13-8-15-16-11-29-30-20(16)6-5-17(15)24(3,31(13)12-23(2,27)28)22-18(25)9-14(10-19(22)26)4-7-21(32)33/h4-7,9-11,13H,8,12H2,1-3H3,(H,29,30)(H,32,33)/b7-4+/t13-,24+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.794	n/a	n/a	n/a	n/a	n/a	n/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 BindingDB Entry DOI: 10.7270/Q2NZ8C16
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM288677 (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 |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.794	n/a	n/a	n/a	n/a	n/a	n/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 BindingDB Entry DOI: 10.7270/Q2NZ8C16
					More data for this Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4 (Homo sapiens (Human))	BDBM50593693 (CHEMBL5201376) Show SMILES CN(C)C(=O)CN1CCC(CC1)n1cc(Nc2nc(NC3(C)CC3)c3c(ccn(C)c3=O)n2)cn1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.800	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmc.2022.116729 BindingDB Entry DOI: 10.7270/Q22V2M4V
					More data for this Ligand-Target Pair
Serine-protein kinase ATM (Homo sapiens (Human))	BDBM50535970 (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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.800	n/a	n/a	n/a	n/a	n/a	n/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 BindingDB Entry DOI: 10.7270/Q2NV9NR8
					More data for this Ligand-Target Pair
Serine-protein kinase ATM (Homo sapiens (Human))	BDBM245489 (US9428503, 16) Show SMILES CN(C)CCCOc1ccc(cn1)-c1ccc2ncc3n(C)c(=O)n([C@@H]4CCCOC4)c3c2c1 |r| 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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.940	n/a	n/a	n/a	n/a	n/a	n/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 (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+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	0.960	n/a	n/a	n/a	n/a	n/a	n/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 (CHEMBL3774584) Show SMILES C[C@@H]1Cc2cc(O)ccc2[C@H](N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F |r| 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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.970	n/a	n/a	n/a	n/a	n/a	n/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
Interleukin-1 receptor-associated kinase 4 (Homo sapiens (Human))	BDBM50612193 (CHEMBL5290090) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	UniChem		n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50084971 (CHEMBL3427399) Show SMILES Cc1cc(OC(F)(F)F)ccc1-c1c(Cc2ccc(\C=C\C(O)=O)cc2)c2ccc(O)cc2oc1=O |(2.93,3.7,;4,3.08,;5.33,3.85,;6.67,3.07,;8,3.84,;9.34,3.07,;10.4,3.68,;9.33,1.83,;10.4,2.45,;6.66,1.53,;5.33,.77,;4,1.54,;2.66,.77,;1.33,1.54,;1.33,3.08,;0,3.85,;0,5.39,;-1.33,6.16,;-2.66,5.39,;-4,6.16,;-5.33,5.39,;-6.67,6.16,;-6.67,7.39,;-7.74,5.54,;-2.67,3.85,;-1.33,3.08,;,.77,;-1.33,1.54,;-2.68,.77,;-2.68,-.77,;-3.75,-1.39,;-1.33,-1.54,;,-.77,;1.33,-1.54,;2.66,-.77,;3.73,-1.38,)| 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+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/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
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (Homo sapiens (Human))	BDBM119230 (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)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	25
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
Estrogen receptor (Homo sapiens (Human))	BDBM288677 (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 |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
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 BindingDB Entry DOI: 10.7270/Q2NZ8C16
					More data for this Ligand-Target Pair

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