Compile Data Set for Download or QSAR

Found 3429 hits with Last Name = 'scott' and Initial = 'js'   

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
5-hydroxytryptamine receptor 1B (Homo sapiens (Human))	BDBM50477760 (CHEMBL250973) Show SMILES CCOc1ccc(CC(=O)N2CCc3cc(OC)c(cc23)N2C[C@H](C)N(C)[C@H](C)C2)cc1Cl Show InChI InChI=1S/C26H34ClN3O3/c1-6-33-24-8-7-19(11-21(24)27)12-26(31)30-10-9-20-13-25(32-5)23(14-22(20)30)29-15-17(2)28(4)18(3)16-29/h7-8,11,13-14,17-18H,6,9-10,12,15-16H2,1-5H3/t17-,18+	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Binding affinity at 5HT1B receptor				Bioorg Med Chem Lett 17: 6584-7 (2007) Article DOI: 10.1016/j.bmcl.2007.09.067 BindingDB Entry DOI: 10.7270/Q2MW2KX2
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1B (Homo sapiens (Human))	BDBM50477753 (CHEMBL399704) Show SMILES COc1cc2CCN(c2cc1N1C[C@H](C)N(C)[C@H](C)C1)S(=O)(=O)c1cccc(Br)c1 Show InChI InChI=1S/C22H28BrN3O3S/c1-15-13-25(14-16(2)24(15)3)21-12-20-17(10-22(21)29-4)8-9-26(20)30(27,28)19-7-5-6-18(23)11-19/h5-7,10-12,15-16H,8-9,13-14H2,1-4H3/t15-,16+	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Binding affinity at 5HT1B receptor				Bioorg Med Chem Lett 17: 6584-7 (2007) Article DOI: 10.1016/j.bmcl.2007.09.067 BindingDB Entry DOI: 10.7270/Q2MW2KX2
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM361453 (2,2-difluoro-3- ((1R,3R)-1-(6- fluoro-3-(2- ((3- f...) Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(F)(F)CO)c1c(F)ccc(OCCNCCCF)c1C |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB US Patent	n/a	n/a	0.0340	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca AB US Patent					Assay Description The ability of compounds to down-regulate Estrogen Receptor (ER) numbers was assessed in a cell based immuno-fluorescence assay using the MCF-7 human...				US Patent US10221173 (2019) BindingDB Entry DOI: 10.7270/Q2HD7XZS
					More data for this Ligand-Target Pair				3D Structure (crystal)
Estrogen receptor (Homo sapiens (Human))	BDBM300953 (N-(4-((6S,8R)-7-(2,2-difluoropropyl)-8-methyl-6,7,...) Show SMILES COc1cc(NC2CN(CCCF)C2)ccc1[C@H]1N(CC(C)(F)F)[C@H](C)Cc2c1ccc1[nH]ncc21 |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0398	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ER-alpha level incubated for 18 to 24 hrs by Alexa fluor 488/Hoechst sta...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01163 BindingDB Entry DOI: 10.7270/Q2KK9GDB
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM361490 (N-(2-(3- ((1R,3R)-2- (2,2- difluoroethyl)- 3-methy...) Show SMILES COc1ccc(OCCNCCCF)c(F)c1[C@H]1N(CC(F)F)[C@H](C)Cc2c1[nH]c1ccccc21 |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0420	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca AB US Patent					Assay Description The ability of compounds to down-regulate Estrogen Receptor (ER) numbers was assessed in a cell based immuno-fluorescence assay using the MCF-7 human...				US Patent US10221173 (2019) BindingDB Entry DOI: 10.7270/Q2HD7XZS
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM361518 (2,2-difluoro-3- ((1R,3R)-1-(5- fluoro-2-(2- ((3- f...) Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(F)(F)CO)c1c(F)cnc(OCCNCCCF)c1C |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0450	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca AB US Patent					Assay Description The ability of compounds to down-regulate Estrogen Receptor (ER) numbers was assessed in a cell based immuno-fluorescence assay using the MCF-7 human...				US Patent US10221173 (2019) BindingDB Entry DOI: 10.7270/Q2HD7XZS
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM300973 (2-fluoro-6- ((6S,8R)-1- fluoro-8- methyl-7- (2,2,2...) Show SMILES C[C@@H]1Cc2c(ccc3[nH]nc(F)c23)[C@H](N1CC(F)(F)F)c1ccc(NC2CN(CCCF)C2)c(F)n1 |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0480	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca AB US Patent					Assay Description The ability of compounds to down-regulate Estrogen Receptor (ER) numbers was assessed in a cell based immuno-fluorescence assay using the MCF-7 human...				US Patent US10131663 (2018) BindingDB Entry DOI: 10.7270/Q2P55QJ9
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM300961 (1-(3-Fluoropropyl)-N-(4-((6R,8R)-8-methyl-7-(2,2,2...) Show SMILES C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@H](N1CC(F)(F)F)c1ccc(NC2CN(CCCF)C2)cc1 |r,$;;;;;;;;;;;;;;;;;;;;;;;HN;;;;;;;;;;$| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0500	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca AB US Patent					Assay Description The ability of compounds to down-regulate Estrogen Receptor (ER) numbers was assessed in a cell based immuno-fluorescence assay using the MCF-7 human...				US Patent US10131663 (2018) BindingDB Entry DOI: 10.7270/Q2P55QJ9
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM300973 (2-fluoro-6- ((6S,8R)-1- fluoro-8- methyl-7- (2,2,2...) Show SMILES C[C@@H]1Cc2c(ccc3[nH]nc(F)c23)[C@H](N1CC(F)(F)F)c1ccc(NC2CN(CCCF)C2)c(F)n1 |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0501	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Induction of ERalpha degradation in human MCF7 cells incubated for 18 to 22 hrs by immuno-fluorescence assay				Citation and Details Article DOI: 10.1021/acsmedchemlett.0c00505 BindingDB Entry DOI: 10.7270/Q2PR80PD
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM300933 (N-(3,5-difluoro-4-((6S,8R)-8-methyl-7-(2,2,2-trifl...) Show SMILES C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@H](N1CC(F)(F)F)c1c(F)cc(NC2CN(CCCF)C2)cc1F |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0550	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca AB US Patent					Assay Description The ability of compounds to down-regulate Estrogen Receptor (ER) numbers was assessed in a cell based immuno-fluorescence assay using the MCF-7 human...				US Patent US10131663 (2018) BindingDB Entry DOI: 10.7270/Q2P55QJ9
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM361473 (3-((1R,3R)-1- (3,5-difluoro- 2-(2-((3- fluoropropy...) Show SMILES C[C@@H]1Cc2c([nH]c3ccc(F)cc23)[C@H](N1CC(F)(F)CO)c1c(F)cnc(OCCNCCCF)c1F |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0580	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca AB US Patent					Assay Description The ability of compounds to down-regulate Estrogen Receptor (ER) numbers was assessed in a cell based immuno-fluorescence assay using the MCF-7 human...				US Patent US10221173 (2019) BindingDB Entry DOI: 10.7270/Q2HD7XZS
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM361420 (Preparation of 3-fluoro-N-(2-((5-methoxy-4-((1R,3R...) Show SMILES COc1cnc(OCCNCCCF)cc1[C@H]1N(CC(F)(F)F)[C@H](C)Cc2c1[nH]c1ccccc21 |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0590	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca AB US Patent					Assay Description The ability of compounds to down-regulate Estrogen Receptor (ER) numbers was assessed in a cell based immuno-fluorescence assay using the MCF-7 human...				US Patent US10221173 (2019) BindingDB Entry DOI: 10.7270/Q2HD7XZS
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM300956 ((6S,8R)-7-(2,2-difluoroethyl)-6-(4-((1-(3-fluoropr...) Show SMILES COc1cc(OC2CN(CCCF)C2)ccc1[C@H]1N(CC(F)F)[C@H](C)Cc2c1ccc1[nH]ncc21 |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0620	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca AB US Patent					Assay Description The ability of compounds to down-regulate Estrogen Receptor (ER) numbers was assessed in a cell based immuno-fluorescence assay using the MCF-7 human...				US Patent US10131663 (2018) BindingDB Entry DOI: 10.7270/Q2P55QJ9
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM300953 (N-(4-((6S,8R)-7-(2,2-difluoropropyl)-8-methyl-6,7,...) Show SMILES COc1cc(NC2CN(CCCF)C2)ccc1[C@H]1N(CC(C)(F)F)[C@H](C)Cc2c1ccc1[nH]ncc21 |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0630	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca AB US Patent					Assay Description The ability of compounds to down-regulate Estrogen Receptor (ER) numbers was assessed in a cell based immuno-fluorescence assay using the MCF-7 human...				US Patent US10131663 (2018) BindingDB Entry DOI: 10.7270/Q2P55QJ9
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM300962 (1-(3-fluoropropyl)-N-(3-methoxy-4-((6S,8R)-8-methy...) Show SMILES COc1cc(NC2CN(CCCF)C2)ccc1[C@H]1N(CC(F)(F)F)[C@H](C)Cc2c1ccc1[nH]ncc21 |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0631	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ER-alpha level incubated for 18 to 24 hrs by Alexa fluor 488/Hoechst sta...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01163 BindingDB Entry DOI: 10.7270/Q2KK9GDB
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM361495 (3-((1R,3R)-1- (6-fluoro-3-(2- ((3- fluoropropyl) a...) Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CCC#N)c1c(F)ccc(OCCNCCCF)c1C |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0650	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca AB US Patent					Assay Description The ability of compounds to down-regulate Estrogen Receptor (ER) numbers was assessed in a cell based immuno-fluorescence assay using the MCF-7 human...				US Patent US10221173 (2019) BindingDB Entry DOI: 10.7270/Q2HD7XZS
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM300962 (1-(3-fluoropropyl)-N-(3-methoxy-4-((6S,8R)-8-methy...) Show SMILES COc1cc(NC2CN(CCCF)C2)ccc1[C@H]1N(CC(F)(F)F)[C@H](C)Cc2c1ccc1[nH]ncc21 |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0650	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca AB US Patent					Assay Description The ability of compounds to down-regulate Estrogen Receptor (ER) numbers was assessed in a cell based immuno-fluorescence assay using the MCF-7 human...				US Patent US10131663 (2018) BindingDB Entry DOI: 10.7270/Q2P55QJ9
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM361519 (3-((1R,3R)-1- (3-chloro-5- fluoro-2-(2- ((3- fluor...) Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(F)(F)CO)c1c(F)cnc(OCCNCCCF)c1Cl |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0700	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca AB US Patent					Assay Description The ability of compounds to down-regulate Estrogen Receptor (ER) numbers was assessed in a cell based immuno-fluorescence assay using the MCF-7 human...				US Patent US10221173 (2019) BindingDB Entry DOI: 10.7270/Q2HD7XZS
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM361472 (3-((1R,3R)-1- (3,5-difluoro- 2-(2-((3- fluoropropy...) Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(F)(F)CO)c1c(F)cnc(OCCNCCCF)c1F |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0710	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca AB US Patent					Assay Description The ability of compounds to down-regulate Estrogen Receptor (ER) numbers was assessed in a cell based immuno-fluorescence assay using the MCF-7 human...				US Patent US10221173 (2019) BindingDB Entry DOI: 10.7270/Q2HD7XZS
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM300983 (N-(4-((6S,8R)- 7-(2,2- difluoroethyl)- 8-methyl- 6...) Show SMILES C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@H](N1CC(F)F)c1c(F)cc(NC2CN(CCCF)C2)cc1F |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0750	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca AB US Patent					Assay Description The ability of compounds to down-regulate Estrogen Receptor (ER) numbers was assessed in a cell based immuno-fluorescence assay using the MCF-7 human...				US Patent US10131663 (2018) BindingDB Entry DOI: 10.7270/Q2P55QJ9
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM361470 (3-((1R,3R)-1- (2,6-difluoro- 3-(2-((3- fluoropropy...) Show SMILES C[C@@H]1Cc2c([nH]c3cccc(F)c23)[C@H](N1CC(F)(F)CO)c1c(F)ccc(OCCNCCCF)c1F |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0760	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca AB US Patent					Assay Description The ability of compounds to down-regulate Estrogen Receptor (ER) numbers was assessed in a cell based immuno-fluorescence assay using the MCF-7 human...				US Patent US10221173 (2019) BindingDB Entry DOI: 10.7270/Q2HD7XZS
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM300929 (3-((6S,8R)-6-(2,6-difluoro-4-((1-(3-fluoropropyl)a...) Show SMILES C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@H](N1CC(F)(F)CO)c1c(F)cc(NC2CN(CCCF)C2)cc1F |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0770	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca AB US Patent					Assay Description The ability of compounds to down-regulate Estrogen Receptor (ER) numbers was assessed in a cell based immuno-fluorescence assay using the MCF-7 human...				US Patent US10131663 (2018) BindingDB Entry DOI: 10.7270/Q2P55QJ9
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM300982 (N-(4-((6R,8R)- 7-(2,2- difluoroethyl)- 8-methyl- 6...) Show SMILES C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@H](N1CC(F)F)c1ccc(NC2CN(CCCF)C2)cc1 |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0780	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca AB US Patent					Assay Description The ability of compounds to down-regulate Estrogen Receptor (ER) numbers was assessed in a cell based immuno-fluorescence assay using the MCF-7 human...				US Patent US10131663 (2018) BindingDB Entry DOI: 10.7270/Q2P55QJ9
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM361423 (3-((1R,3R)-1-(2,6-difluoro-3-(2-((3-fluoropropyl)a...) Show SMILES C[C@@H]1Cc2c([nH]c3ccc(F)cc23)[C@H](N1CC(F)(F)CO)c1c(F)ccc(OCCNCCCF)c1F |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0790	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca AB US Patent					Assay Description The ability of compounds to down-regulate Estrogen Receptor (ER) numbers was assessed in a cell based immuno-fluorescence assay using the MCF-7 human...				US Patent US10221173 (2019) BindingDB Entry DOI: 10.7270/Q2HD7XZS
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM306756 (N-(2-((5-((1R,3R)-2-(2,2-Difluoropropyl)-3-methyl-...) Show SMILES COc1cc(OCCNCCCF)ncc1[C@H]1N(CC(C)(F)F)[C@H](C)Cc2c1[nH]c1ccccc21 |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0790	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca AB US Patent					Assay Description The ability of compounds to down-regulate Estrogen Receptor (ER) numbers was assessed in a cell based immuno-fluorescence assay using the MCF-7 human...				US Patent US10149839 (2018) BindingDB Entry DOI: 10.7270/Q28P62M5
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50503111 (CHEMBL4528514 | US11672785, Goodacre Compound 102) Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(C)(C)F)c1c(F)cc(OCCN2CC(CF)C2)cc1F |r| Show InChI InChI=1S/C28H33F4N3O/c1-17-10-21-20-6-4-5-7-24(20)33-26(21)27(35(17)16-28(2,3)32)25-22(30)11-19(12-23(25)31)36-9-8-34-14-18(13-29)15-34/h4-7,11-12,17-18,27,33H,8-10,13-16H2,1-3H3/t17-,27-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	0.0794	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 downregulation of ER alpha receptor expression measured after 18 to 22 hrs by immuno...				ACS Med Chem Lett 10: 1492-1497 (2019) Article DOI: 10.1021/acsmedchemlett.9b00370 BindingDB Entry DOI: 10.7270/Q21839SV
					More data for this Ligand-Target Pair				3D Structure (crystal)
Estrogen receptor (Homo sapiens (Human))	BDBM306718 (N-(2-(3,5-difluoro-4-((1R,3R)-2-(2-fluoro-2-methyl...) Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(C)(C)F)c1c(F)cc(OCCNCCCF)cc1F |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0800	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca AB US Patent					Assay Description The ability of compounds to down-regulate Estrogen Receptor (ER) numbers was assessed in a cell based immuno-fluorescence assay using the MCF-7 human...				US Patent US10149839 (2018) BindingDB Entry DOI: 10.7270/Q28P62M5
					More data for this Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase [42-197] (Homo sapiens)	BDBM50548115 (CHEMBL4778773) Show SMILES CNC(=O)c1cnc2cc(OC)c(OCN3CCN(C)CC3)cc2c1Nc1ccccc1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0800	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of MTH1 (unknown origin) using 8-oxo-dGTP as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins ...				Citation and Details Article DOI: 10.1021/acs.jmedchem.5b01760 BindingDB Entry DOI: 10.7270/Q2TB1BHR
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM361441 (3-fluoro-N-(2- (4-fluoro-2- methyl-3- ((1R,3R)-3- ...) Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(F)(F)F)c1c(F)ccc(OCCNCCCF)c1C |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0810	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca AB US Patent					Assay Description The ability of compounds to down-regulate Estrogen Receptor (ER) numbers was assessed in a cell based immuno-fluorescence assay using the MCF-7 human...				US Patent US10221173 (2019) BindingDB Entry DOI: 10.7270/Q2HD7XZS
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM361511 (2,2-difluoro-3- ((1R,3R)-1-(2- (2-((3- fluoropropy...) Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(F)(F)CO)c1ccnc(OCCNCCCF)c1C |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0840	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca AB US Patent					Assay Description The ability of compounds to down-regulate Estrogen Receptor (ER) numbers was assessed in a cell based immuno-fluorescence assay using the MCF-7 human...				US Patent US10221173 (2019) BindingDB Entry DOI: 10.7270/Q2HD7XZS
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM306731 (3-((1R,3R)-1- (2,6-difluoro- 4-(2-((3- fluoropropy...) Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(C)(F)CO)c1c(F)cc(OCCNCCCF)cc1F |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0860	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca AB US Patent					Assay Description The ability of compounds to down-regulate Estrogen Receptor (ER) numbers was assessed in a cell based immuno-fluorescence assay using the MCF-7 human...				US Patent US10149839 (2018) BindingDB Entry DOI: 10.7270/Q28P62M5
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM306772 (2,2-difluoro-3- ((1R,3R)-1-(4- (2-((3- fluoropropy...) Show SMILES COc1cc(OCCNCCCF)ccc1[C@H]1N(CC(F)(F)CO)[C@H](C)Cc2c1[nH]c1ccccc21 |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0870	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca AB US Patent					Assay Description The ability of compounds to down-regulate Estrogen Receptor (ER) numbers was assessed in a cell based immuno-fluorescence assay using the MCF-7 human...				US Patent US10149839 (2018) BindingDB Entry DOI: 10.7270/Q28P62M5
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM306764 (BDBM306765 | N-(2-(3,5- difluoro-4- ((1R,3R)-2-(2-...) Show SMILES COCC(C)(F)CN1[C@H](C)Cc2c([nH]c3ccccc23)[C@H]1c1c(F)cc(OCCNCCCF)cc1F |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0870	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca AB US Patent					Assay Description The ability of compounds to down-regulate Estrogen Receptor (ER) numbers was assessed in a cell based immuno-fluorescence assay using the MCF-7 human...				US Patent US10149839 (2018) BindingDB Entry DOI: 10.7270/Q28P62M5
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM361417 (Preparation of N-(2-(2,4-difluoro-3-((1R,3R)-3-met...) Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(F)(F)F)c1c(F)ccc(OCCNCCCF)c1F |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0880	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca AB US Patent					Assay Description The ability of compounds to down-regulate Estrogen Receptor (ER) numbers was assessed in a cell based immuno-fluorescence assay using the MCF-7 human...				US Patent US10221173 (2019) BindingDB Entry DOI: 10.7270/Q2HD7XZS
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM361493 (3-((1R,3R)-1- (2-chloro-6- fluoro-3-(2- ((3- fluor...) Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(F)(F)CO)c1c(F)ccc(OCCNCCCF)c1Cl |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0890	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca AB US Patent					Assay Description The ability of compounds to down-regulate Estrogen Receptor (ER) numbers was assessed in a cell based immuno-fluorescence assay using the MCF-7 human...				US Patent US10221173 (2019) BindingDB Entry DOI: 10.7270/Q2HD7XZS
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM361422 (3-((1R,3R)-1-(2,6-difluoro-3-(2-((3-fluoropropyl)a...) Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(F)(F)CO)c1c(F)ccc(OCCNCCCF)c1F |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0920	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca AB US Patent					Assay Description The ability of compounds to down-regulate Estrogen Receptor (ER) numbers was assessed in a cell based immuno-fluorescence assay using the MCF-7 human...				US Patent US10221173 (2019) BindingDB Entry DOI: 10.7270/Q2HD7XZS
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM306760 (3-((1R,3R)-1-(2,6-difluoro-4-((2-((3-fluoropropyl)...) Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(F)(F)CO)c1c(F)cc(NCCNCCCF)cc1F |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0930	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca AB US Patent					Assay Description The ability of compounds to down-regulate Estrogen Receptor (ER) numbers was assessed in a cell based immuno-fluorescence assay using the MCF-7 human...				US Patent US10149839 (2018) BindingDB Entry DOI: 10.7270/Q28P62M5
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM306787 (3-fluoro-N-(2- (3-methoxy-4- ((1R,3R)-3- methyl-2-...) Show SMILES COc1cc(OCCNCCCF)ccc1[C@H]1N(CC(F)(F)F)[C@H](C)Cc2c1[nH]c1ccccc21 |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0940	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca AB US Patent					Assay Description The ability of compounds to down-regulate Estrogen Receptor (ER) numbers was assessed in a cell based immuno-fluorescence assay using the MCF-7 human...				US Patent US10149839 (2018) BindingDB Entry DOI: 10.7270/Q28P62M5
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM300942 (BDBM436225 | N-(3,5-difluoro-4-((6S,8R)-7-((1-fluo...) Show SMILES C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@H](N1CC1(F)CC1)c1c(F)cc(NC2CN(CCCF)C2)cc1F |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0940	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca AB US Patent					Assay Description The ability of compounds to down-regulate Estrogen Receptor (ER) numbers was assessed in a cell based immuno-fluorescence assay using the MCF-7 human...				US Patent US10131663 (2018) BindingDB Entry DOI: 10.7270/Q2P55QJ9
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM361514 (3-fluoro-N-(2- ((3-methyl-4- ((1R,3R)-3- methyl-2-...) Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(F)(F)F)c1ccnc(OCCNCCCF)c1C |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0950	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca AB US Patent					Assay Description The ability of compounds to down-regulate Estrogen Receptor (ER) numbers was assessed in a cell based immuno-fluorescence assay using the MCF-7 human...				US Patent US10221173 (2019) BindingDB Entry DOI: 10.7270/Q2HD7XZS
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM361476 (3-((1R,3R)-1- (2- (difluoromethyl)- 3-(2-((3- fluo...) Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(F)(F)CO)c1cccc(OCCNCCCF)c1C(F)F |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0950	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca AB US Patent					Assay Description The ability of compounds to down-regulate Estrogen Receptor (ER) numbers was assessed in a cell based immuno-fluorescence assay using the MCF-7 human...				US Patent US10221173 (2019) BindingDB Entry DOI: 10.7270/Q2HD7XZS
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM300966 (6-((6S,8R)-1-fluoro-8-methyl-7-(2,2,2-trifluoroeth...) Show SMILES C[C@@H]1Cc2c(ccc3[nH]nc(F)c23)[C@H](N1CC(F)(F)F)c1ccc(NC2CN(CCCF)C2)cn1 |r,$;;;;;;;;;;;;;;;;;;;;;;;;HN;;;;;;;;;;$| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0960	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca AB US Patent					Assay Description The ability of compounds to down-regulate Estrogen Receptor (ER) numbers was assessed in a cell based immuno-fluorescence assay using the MCF-7 human...				US Patent US10131663 (2018) BindingDB Entry DOI: 10.7270/Q2P55QJ9
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM300955 (N-(4-((6S,8R)-7-(2,2-difluoroethyl)-8-methyl-6,7,8...) Show SMILES COc1cc(NC2CN(CCCF)C2)ccc1[C@H]1N(CC(F)F)[C@H](C)Cc2c1ccc1[nH]ncc21 |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0980	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca AB US Patent					Assay Description The ability of compounds to down-regulate Estrogen Receptor (ER) numbers was assessed in a cell based immuno-fluorescence assay using the MCF-7 human...				US Patent US10131663 (2018) BindingDB Entry DOI: 10.7270/Q2P55QJ9
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM361475 (3-((1R,3R)-1- (3,5-difluoro- 2-(2-((3- fluoropropy...) Show SMILES C[C@@H]1Cc2c([nH]c3ccc(F)cc23)[C@H](N1CC(F)(F)CO)c1c(F)cnc(OCCN(C)CCCF)c1F |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0990	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca AB US Patent					Assay Description The ability of compounds to down-regulate Estrogen Receptor (ER) numbers was assessed in a cell based immuno-fluorescence assay using the MCF-7 human...				US Patent US10221173 (2019) BindingDB Entry DOI: 10.7270/Q2HD7XZS
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM300919 (N-(4-((6S,8R)-7-(2,2-difluoro-3-methoxypropyl)-8-m...) Show SMILES COCC(F)(F)CN1[C@H](C)Cc2c(ccc3[nH]ncc23)[C@H]1c1ccc(NC2CN(CCCF)C2)cc1OC |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.100	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca AB US Patent					Assay Description The ability of compounds to down-regulate Estrogen Receptor (ER) numbers was assessed in a cell based immuno-fluorescence assay using the MCF-7 human...				US Patent US10131663 (2018) BindingDB Entry DOI: 10.7270/Q2P55QJ9
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM300967 (5-Fluoro-6-((6S,8R)-1-fluoro-8-methyl-7-(2,2,2-tri...) Show SMILES C[C@@H]1Cc2c(ccc3[nH]nc(F)c23)[C@H](N1CC(F)(F)F)c1ncc(NC2CN(CCCF)C2)cc1F |r,$;;;;;;;;;;;;;;;;;;;;;;;;HN;;;;;;;;;;;$| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.100	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca AB US Patent					Assay Description The ability of compounds to down-regulate Estrogen Receptor (ER) numbers was assessed in a cell based immuno-fluorescence assay using the MCF-7 human...				US Patent US10131663 (2018) BindingDB Entry DOI: 10.7270/Q2P55QJ9
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM300967 (5-Fluoro-6-((6S,8R)-1-fluoro-8-methyl-7-(2,2,2-tri...) Show SMILES C[C@@H]1Cc2c(ccc3[nH]nc(F)c23)[C@H](N1CC(F)(F)F)c1ncc(NC2CN(CCCF)C2)cc1F |r,$;;;;;;;;;;;;;;;;;;;;;;;;HN;;;;;;;;;;;$| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.100	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Induction of ERalpha degradation in human MCF7 cells incubated for 18 to 22 hrs by immuno-fluorescence assay				Citation and Details Article DOI: 10.1021/acsmedchemlett.0c00505 BindingDB Entry DOI: 10.7270/Q2PR80PD
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM300955 (N-(4-((6S,8R)-7-(2,2-difluoroethyl)-8-methyl-6,7,8...) Show SMILES COc1cc(NC2CN(CCCF)C2)ccc1[C@H]1N(CC(F)F)[C@H](C)Cc2c1ccc1[nH]ncc21 |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.100	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ER-alpha level incubated for 18 to 24 hrs by Alexa fluor 488/Hoechst sta...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01163 BindingDB Entry DOI: 10.7270/Q2KK9GDB
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM300974 (6-fluoro-N-(1- (3- fluoropropyl) azetidin-3-yl)-5-...) Show SMILES C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@H](N1CC(F)(F)F)c1ccc(NC2CN(CCCF)C2)nc1F |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.100	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca AB US Patent					Assay Description The ability of compounds to down-regulate Estrogen Receptor (ER) numbers was assessed in a cell based immuno-fluorescence assay using the MCF-7 human...				US Patent US10131663 (2018) BindingDB Entry DOI: 10.7270/Q2P55QJ9
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM300944 (US10131663, Example 13) Show SMILES COC[C@@](C)(F)CN1[C@H](C)Cc2c(ccc3[nH]ncc23)[C@H]1c1ccc(OC2CN(CCCF)C2)cc1OC |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.110	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca AB US Patent					Assay Description The ability of compounds to down-regulate Estrogen Receptor (ER) numbers was assessed in a cell based immuno-fluorescence assay using the MCF-7 human...				US Patent US10131663 (2018) BindingDB Entry DOI: 10.7270/Q2P55QJ9
					More data for this Ligand-Target Pair

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