Found 46 hits Enz. Inhib. hit(s) with all data for entry = 50049307 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 |
|---|
Estrogen receptor
(Homo sapiens (Human)) | BDBM50238727
(CHEMBL4065838)Show SMILES OCCN(CCO)C(=O)\C=C\c1ccc(cc1)C(=C1C2CC3CC(C2)CC1C3)c1ccc(O)cc1 |TLB:17:18:20:24.22.23,THB:22:21:18:24.23.25,22:23:20.21.27:18,25:23:20:27.26.18,25:26:20:24.22.23,(4,-23.69,;5.34,-22.92,;6.67,-23.7,;8,-22.93,;8.01,-21.39,;6.68,-20.62,;6.68,-19.08,;9.33,-23.71,;9.33,-25.25,;10.67,-22.94,;12.01,-23.71,;13.34,-22.94,;13.34,-21.4,;14.67,-20.63,;16.01,-21.39,;16.01,-22.94,;14.68,-23.71,;17.34,-20.61,;18.68,-21.38,;18.68,-22.87,;17.49,-24.14,;18.98,-23.73,;20.39,-24.29,;21.4,-23.01,;20,-23.35,;21.42,-21.48,;20.01,-20.91,;18.98,-22.14,;17.33,-19.07,;18.67,-18.31,;18.66,-16.77,;17.32,-16,;17.32,-14.46,;15.99,-16.79,;16,-18.32,)| Show InChI InChI=1S/C30H35NO4/c32-13-11-31(12-14-33)28(35)10-3-20-1-4-23(5-2-20)29(24-6-8-27(34)9-7-24)30-25-16-21-15-22(18-25)19-26(30)17-21/h1-10,21-22,25-26,32-34H,11-19H2/b10-3+,30-29- | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.130 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The Scripps Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [3H]estradiol from full-length human ERalpha receptor by scintillation counting |
J Med Chem 60: 6321-6336 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00585
BindingDB Entry DOI: 10.7270/Q2RB76V7 |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50238724
(CHEMBL4060067)Show SMILES OCCNC(=O)\C=C\c1ccc(cc1)C(=C1C2CC3CC(C2)CC1C3)c1ccc(O)cc1 |TLB:14:15:17:21.19.20,THB:19:18:15:21.20.22,19:20:17.18.24:15,22:20:17:24.23.15,22:23:17:21.19.20,(52.34,-39.29,;53.68,-38.52,;55.01,-39.3,;56.35,-38.53,;57.68,-39.31,;57.67,-40.85,;59.02,-38.54,;60.35,-39.31,;61.69,-38.54,;61.69,-37,;63.02,-36.23,;64.35,-36.99,;64.36,-38.54,;63.02,-39.31,;65.69,-36.22,;67.02,-36.98,;67.03,-38.47,;65.83,-39.74,;67.33,-39.33,;68.74,-39.89,;69.75,-38.61,;68.35,-38.96,;69.76,-37.08,;68.36,-36.51,;67.32,-37.74,;65.68,-34.68,;67.01,-33.91,;67.01,-32.37,;65.67,-31.61,;65.66,-30.07,;64.34,-32.39,;64.35,-33.93,)| Show InChI InChI=1S/C28H31NO3/c30-12-11-29-26(32)10-3-18-1-4-21(5-2-18)27(22-6-8-25(31)9-7-22)28-23-14-19-13-20(16-23)17-24(28)15-19/h1-10,19-20,23-24,30-31H,11-17H2,(H,29,32)/b10-3+,28-27- | PDB
UniProtKB/SwissProt
antibodypedia
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AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 0.180 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The Scripps Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [3H]estradiol from full-length human ERalpha receptor by scintillation counting |
J Med Chem 60: 6321-6336 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00585
BindingDB Entry DOI: 10.7270/Q2RB76V7 |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50238716
(CHEMBL4079530)Show SMILES NC(=O)\C=C\c1ccc(cc1)C(=C1C2CC3CC(C2)CC1C3)c1ccc(O)cc1 |TLB:11:12:14:18.16.17,THB:16:15:12:18.17.19,16:17:14.15.21:12,19:17:14:21.20.12,19:20:14:18.16.17| Show InChI InChI=1S/C26H27NO2/c27-24(29)10-3-16-1-4-19(5-2-16)25(20-6-8-23(28)9-7-20)26-21-12-17-11-18(14-21)15-22(26)13-17/h1-10,17-18,21-22,28H,11-15H2,(H2,27,29)/b10-3+,26-25- | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.270 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The Scripps Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [3H]estradiol from full-length human ERalpha receptor by scintillation counting |
J Med Chem 60: 6321-6336 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00585
BindingDB Entry DOI: 10.7270/Q2RB76V7 |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50238726
(CHEMBL4083780)Show SMILES NCCCCNC(=O)\C=C\c1ccc(cc1)C(=C1C2CC3CC(C2)CC1C3)c1ccc(O)cc1 |TLB:16:17:19:23.21.22,THB:21:20:17:23.22.24,21:22:19.20.26:17,24:22:19:26.25.17,24:25:19:23.21.22| Show InChI InChI=1S/C30H36N2O2/c31-13-1-2-14-32-28(34)12-5-20-3-6-23(7-4-20)29(24-8-10-27(33)11-9-24)30-25-16-21-15-22(18-25)19-26(30)17-21/h3-12,21-22,25-26,33H,1-2,13-19,31H2,(H,32,34)/b12-5+,30-29- | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.320 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The Scripps Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [3H]estradiol from full-length human ERalpha receptor by scintillation counting |
J Med Chem 60: 6321-6336 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00585
BindingDB Entry DOI: 10.7270/Q2RB76V7 |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50238743
(CHEMBL4070669)Show SMILES CN(C)CCNC(=O)\C=C\c1ccc(cc1)C(=C1C2CC3CC(C2)CC1C3)c1ccc(O)cc1 |TLB:16:17:19:23.21.22,THB:21:20:17:23.22.24,21:22:19.20.26:17,24:22:19:26.25.17,24:25:19:23.21.22,(51.58,-12.21,;51.58,-10.67,;50.25,-9.9,;52.92,-9.91,;54.25,-10.68,;55.59,-9.92,;56.92,-10.69,;56.91,-12.23,;58.26,-9.93,;59.59,-10.7,;60.93,-9.93,;60.93,-8.38,;62.26,-7.61,;63.59,-8.38,;63.6,-9.93,;62.26,-10.7,;64.92,-7.6,;66.26,-8.37,;66.27,-9.86,;65.07,-11.13,;66.57,-10.72,;67.98,-11.27,;68.98,-10,;67.59,-10.34,;69,-8.47,;67.6,-7.9,;66.56,-9.12,;64.92,-6.06,;66.25,-5.3,;66.25,-3.76,;64.91,-2.99,;64.9,-1.45,;63.57,-3.77,;63.59,-5.31,)| Show InChI InChI=1S/C30H36N2O2/c1-32(2)14-13-31-28(34)12-5-20-3-6-23(7-4-20)29(24-8-10-27(33)11-9-24)30-25-16-21-15-22(18-25)19-26(30)17-21/h3-12,21-22,25-26,33H,13-19H2,1-2H3,(H,31,34)/b12-5+,30-29- | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.350 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The Scripps Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [3H]estradiol from full-length human ERalpha receptor by scintillation counting |
J Med Chem 60: 6321-6336 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00585
BindingDB Entry DOI: 10.7270/Q2RB76V7 |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50238720
(CHEMBL4102857)Show SMILES OCCCCNC(=O)\C=C\c1ccc(cc1)C(=C1C2CC3CC(C2)CC1C3)c1ccc(O)cc1 |TLB:16:17:19:23.21.22,THB:21:20:17:23.22.24,21:22:19.20.26:17,24:22:19:26.25.17,24:25:19:23.21.22,(2.78,-26.63,;4.11,-25.87,;5.45,-26.64,;6.78,-25.88,;8.11,-26.65,;9.45,-25.89,;10.78,-26.66,;10.77,-28.2,;12.12,-25.89,;13.45,-26.67,;14.79,-25.9,;14.79,-24.35,;16.12,-23.58,;17.45,-24.35,;17.46,-25.9,;16.12,-26.67,;18.79,-23.57,;20.12,-24.34,;20.13,-25.83,;18.93,-27.1,;20.43,-26.68,;21.84,-27.24,;22.85,-25.96,;21.45,-26.31,;22.87,-24.44,;21.46,-23.86,;20.42,-25.09,;18.78,-22.03,;20.11,-21.26,;20.11,-19.73,;18.77,-18.96,;18.76,-17.42,;17.44,-19.74,;17.45,-21.28,)| Show InChI InChI=1S/C30H35NO3/c32-14-2-1-13-31-28(34)12-5-20-3-6-23(7-4-20)29(24-8-10-27(33)11-9-24)30-25-16-21-15-22(18-25)19-26(30)17-21/h3-12,21-22,25-26,32-33H,1-2,13-19H2,(H,31,34)/b12-5+,30-29- | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 0.360 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The Scripps Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [3H]estradiol from full-length human ERalpha receptor by scintillation counting |
J Med Chem 60: 6321-6336 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00585
BindingDB Entry DOI: 10.7270/Q2RB76V7 |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50238742
(CHEMBL4062045)Show SMILES NCCCNC(=O)\C=C\c1ccc(cc1)C(=C1C2CC3CC(C2)CC1C3)c1ccc(O)cc1 |TLB:15:16:18:22.20.21,THB:20:19:16:22.21.23,20:21:18.19.25:16,23:21:18:25.24.16,23:24:18:22.20.21,(26.16,-25.06,;27.49,-25.83,;28.82,-25.07,;30.15,-25.84,;31.49,-25.08,;32.82,-25.85,;32.82,-27.39,;34.16,-25.09,;35.5,-25.86,;36.83,-25.09,;36.83,-23.54,;38.16,-22.77,;39.5,-23.54,;39.5,-25.09,;38.16,-25.86,;40.83,-22.76,;42.16,-23.53,;42.17,-25.02,;40.98,-26.29,;42.47,-25.87,;43.88,-26.43,;44.89,-25.16,;43.49,-25.5,;44.91,-23.63,;43.5,-23.06,;42.46,-24.28,;40.82,-21.22,;42.16,-20.46,;42.15,-18.92,;40.81,-18.15,;40.81,-16.61,;39.48,-18.93,;39.49,-20.47,)| Show InChI InChI=1S/C29H34N2O2/c30-12-1-13-31-27(33)11-4-19-2-5-22(6-3-19)28(23-7-9-26(32)10-8-23)29-24-15-20-14-21(17-24)18-25(29)16-20/h2-11,20-21,24-25,32H,1,12-18,30H2,(H,31,33)/b11-4+,29-28- | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.370 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The Scripps Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [3H]estradiol from full-length human ERalpha receptor by scintillation counting |
J Med Chem 60: 6321-6336 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00585
BindingDB Entry DOI: 10.7270/Q2RB76V7 |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50238733
(CHEMBL4099302)Show SMILES CN(CCO)C(=O)\C=C\c1ccc(cc1)C(=C1C2CC3CC(C2)CC1C3)c1ccc(O)cc1 |TLB:15:16:18:22.20.21,THB:20:19:16:22.21.23,20:21:18.19.25:16,23:21:18:25.24.16,23:24:18:22.20.21| Show InChI InChI=1S/C29H33NO3/c1-30(12-13-31)27(33)11-4-19-2-5-22(6-3-19)28(23-7-9-26(32)10-8-23)29-24-15-20-14-21(17-24)18-25(29)16-20/h2-11,20-21,24-25,31-32H,12-18H2,1H3/b11-4+,29-28- | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.370 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The Scripps Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [3H]estradiol from full-length human ERalpha receptor by scintillation counting |
J Med Chem 60: 6321-6336 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00585
BindingDB Entry DOI: 10.7270/Q2RB76V7 |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50238739
(CHEMBL4079644)Show SMILES OCCOC(=O)\C=C\c1ccc(cc1)C(=C1C2CC3CC(C2)CC1C3)c1ccc(O)cc1 |TLB:14:15:17:21.19.20,THB:19:18:15:21.20.22,19:20:17.18.24:15,22:20:17:24.23.15,22:23:17:21.19.20,(47.7,-37.95,;49.03,-37.19,;50.36,-37.96,;51.7,-37.19,;53.03,-37.96,;53.03,-39.5,;54.36,-37.19,;55.7,-37.96,;57.03,-37.19,;57.03,-35.65,;58.36,-34.88,;59.7,-35.64,;59.7,-37.19,;58.37,-37.96,;61.03,-34.87,;62.37,-35.63,;62.37,-37.12,;61.18,-38.39,;62.67,-37.98,;64.08,-38.54,;65.09,-37.26,;63.69,-37.61,;65.11,-35.73,;63.71,-35.16,;62.67,-36.39,;61.02,-33.33,;62.36,-32.56,;62.35,-31.02,;61.01,-30.25,;61.01,-28.71,;59.68,-31.04,;59.69,-32.57,)| Show InChI InChI=1S/C28H30O4/c29-11-12-32-26(31)10-3-18-1-4-21(5-2-18)27(22-6-8-25(30)9-7-22)28-23-14-19-13-20(16-23)17-24(28)15-19/h1-10,19-20,23-24,29-30H,11-17H2/b10-3+,28-27- | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.370 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The Scripps Research Institute
Curated by ChEMBL
| Assay Description
Inhibition constant was evaluated against Histamine N-methyl-transferase |
J Med Chem 60: 6321-6336 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00585
BindingDB Entry DOI: 10.7270/Q2RB76V7 |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50238717
(CHEMBL4097562)Show SMILES CCCNS(=O)(=O)\C=C\c1ccc(cc1)C(=C1C2CC3CC(C2)CC1C3)c1ccc(O)cc1 |TLB:15:16:18:22.20.21,THB:20:19:16:22.21.23,20:21:18.19.25:16,23:21:18:25.24.16,23:24:18:22.20.21,(27.89,-11.31,;29.23,-10.54,;30.56,-11.31,;31.89,-10.54,;33.22,-11.31,;33.98,-12.64,;32.45,-12.63,;34.56,-10.54,;35.89,-11.31,;37.23,-10.54,;37.23,-9,;38.56,-8.23,;39.89,-8.99,;39.9,-10.54,;38.56,-11.31,;41.23,-8.22,;42.56,-8.98,;42.57,-10.47,;41.37,-11.74,;42.87,-11.33,;44.28,-11.89,;45.29,-10.61,;43.89,-10.96,;45.31,-9.08,;43.9,-8.51,;42.86,-9.74,;41.22,-6.68,;42.55,-5.91,;42.55,-4.37,;41.21,-3.61,;41.2,-2.07,;39.88,-4.39,;39.89,-5.93,)| Show InChI InChI=1S/C28H33NO3S/c1-2-12-29-33(31,32)13-11-19-3-5-22(6-4-19)27(23-7-9-26(30)10-8-23)28-24-15-20-14-21(17-24)18-25(28)16-20/h3-11,13,20-21,24-25,29-30H,2,12,14-18H2,1H3/b13-11+,28-27- | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.380 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The Scripps Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [3H]estradiol from full-length human ERalpha receptor by scintillation counting |
J Med Chem 60: 6321-6336 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00585
BindingDB Entry DOI: 10.7270/Q2RB76V7 |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50238737
(CHEMBL4083658)Show SMILES OC(=O)\C=C\c1ccc(cc1)C(=C1C2CC3CC(C2)CC1C3)c1ccc(O)cc1 |TLB:11:12:14:18.16.17,THB:16:15:12:18.17.19,16:17:14.15.21:12,19:17:14:21.20.12,19:20:14:18.16.17,(2.75,-38.67,;4.08,-39.44,;4.08,-40.98,;5.42,-38.67,;6.75,-39.45,;8.08,-38.68,;8.09,-37.13,;9.42,-36.36,;10.75,-37.13,;10.76,-38.68,;9.42,-39.45,;12.08,-36.35,;13.42,-37.11,;13.43,-38.61,;12.23,-39.88,;13.72,-39.46,;15.14,-40.02,;16.14,-38.74,;14.75,-39.09,;16.16,-37.22,;14.76,-36.64,;13.72,-37.87,;12.08,-34.81,;13.41,-34.04,;13.4,-32.51,;12.07,-31.74,;12.06,-30.2,;10.73,-32.52,;10.74,-34.06,)| Show InChI InChI=1S/C26H26O3/c27-23-8-6-20(7-9-23)25(19-4-1-16(2-5-19)3-10-24(28)29)26-21-12-17-11-18(14-21)15-22(26)13-17/h1-10,17-18,21-22,27H,11-15H2,(H,28,29)/b10-3+,26-25- | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.400 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The Scripps Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [3H]estradiol from full-length human ERalpha receptor by scintillation counting |
J Med Chem 60: 6321-6336 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00585
BindingDB Entry DOI: 10.7270/Q2RB76V7 |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50238738
(CHEMBL4060817)Show SMILES COC(=O)\C=C\c1ccc(cc1)C(=C1C2CC3CC(C2)CC1C3)c1ccc(O)cc1 |TLB:12:13:15:19.17.18,THB:17:16:13:19.18.20,17:18:15.16.22:13,20:18:15:22.21.13,20:21:15:19.17.18,(24.09,-23.74,;25.42,-22.97,;26.76,-23.74,;26.75,-25.28,;28.09,-22.97,;29.42,-23.74,;30.76,-22.97,;30.76,-21.43,;32.09,-20.66,;33.42,-21.42,;33.43,-22.97,;32.09,-23.74,;34.76,-20.65,;36.09,-21.41,;36.1,-22.9,;34.9,-24.17,;36.4,-23.76,;37.81,-24.32,;38.82,-23.04,;37.42,-23.39,;38.84,-21.51,;37.43,-20.94,;36.39,-22.17,;34.75,-19.11,;36.08,-18.34,;36.08,-16.8,;34.74,-16.04,;34.73,-14.5,;33.41,-16.82,;33.42,-18.36,)| Show InChI InChI=1S/C27H28O3/c1-30-25(29)11-4-17-2-5-20(6-3-17)26(21-7-9-24(28)10-8-21)27-22-13-18-12-19(15-22)16-23(27)14-18/h2-11,18-19,22-23,28H,12-16H2,1H3/b11-4+,27-26- | PDB
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PubMed
| 0.430 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The Scripps Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [3H]estradiol from full-length human ERalpha receptor by scintillation counting |
J Med Chem 60: 6321-6336 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00585
BindingDB Entry DOI: 10.7270/Q2RB76V7 |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50238740
(CHEMBL4078577)Show SMILES OCCCNC(=O)\C=C\c1ccc(cc1)C(=C1C2CC3CC(C2)CC1C3)c1ccc(O)cc1 |TLB:15:16:18:22.20.21,THB:20:19:16:22.21.23,20:21:18.19.25:16,23:21:18:25.24.16,23:24:18:22.20.21,(3.37,-11.66,;4.7,-12.43,;6.04,-11.67,;7.37,-12.44,;8.7,-11.68,;10.03,-12.45,;10.03,-13.99,;11.37,-11.68,;12.71,-12.46,;14.04,-11.69,;14.04,-10.14,;15.37,-9.37,;16.71,-10.14,;16.71,-11.69,;15.38,-12.46,;18.04,-9.36,;19.38,-10.13,;19.38,-11.62,;18.19,-12.89,;19.68,-12.47,;21.09,-13.03,;22.1,-11.75,;20.7,-12.1,;22.12,-10.23,;20.71,-9.65,;19.68,-10.88,;18.03,-7.82,;19.37,-7.05,;19.36,-5.52,;18.02,-4.75,;18.02,-3.21,;16.69,-5.53,;16.7,-7.07,)| Show InChI InChI=1S/C29H33NO3/c31-13-1-12-30-27(33)11-4-19-2-5-22(6-3-19)28(23-7-9-26(32)10-8-23)29-24-15-20-14-21(17-24)18-25(29)16-20/h2-11,20-21,24-25,31-32H,1,12-18H2,(H,30,33)/b11-4+,29-28- | PDB
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PubMed
| 0.430 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The Scripps Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [3H]estradiol from full-length human ERalpha receptor by scintillation counting |
J Med Chem 60: 6321-6336 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00585
BindingDB Entry DOI: 10.7270/Q2RB76V7 |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50238728
(CHEMBL4089824)Show SMILES OCCCCOC(=O)\C=C\c1ccc(cc1)C(=C1C2CC3CC(C2)CC1C3)c1ccc(O)cc1 |TLB:16:17:19:23.21.22,THB:21:20:17:23.22.24,21:22:19.20.26:17,24:22:19:26.25.17,24:25:19:23.21.22,(2.92,-25.43,;4.26,-24.66,;5.59,-25.43,;6.93,-24.66,;8.26,-25.43,;9.59,-24.66,;10.93,-25.43,;10.93,-26.97,;12.26,-24.67,;13.59,-25.44,;14.93,-24.67,;14.93,-23.12,;16.26,-22.35,;17.59,-23.12,;17.6,-24.67,;16.26,-25.44,;18.93,-22.34,;20.26,-23.11,;20.27,-24.6,;19.07,-25.87,;20.57,-25.46,;21.98,-26.01,;22.99,-24.74,;21.59,-25.08,;23.01,-23.21,;21.6,-22.64,;20.56,-23.86,;18.92,-20.8,;20.25,-20.04,;20.25,-18.5,;18.91,-17.73,;18.9,-16.19,;17.58,-18.51,;17.59,-20.05,)| Show InChI InChI=1S/C30H34O4/c31-13-1-2-14-34-28(33)12-5-20-3-6-23(7-4-20)29(24-8-10-27(32)11-9-24)30-25-16-21-15-22(18-25)19-26(30)17-21/h3-12,21-22,25-26,31-32H,1-2,13-19H2/b12-5+,30-29- | PDB
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| 0.450 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The Scripps Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [3H]estradiol from full-length human ERalpha receptor by scintillation counting |
J Med Chem 60: 6321-6336 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00585
BindingDB Entry DOI: 10.7270/Q2RB76V7 |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50238719
(CHEMBL4073395)Show SMILES NCCNC(=O)\C=C\c1ccc(cc1)C(=C1C2CC3CC(C2)CC1C3)c1ccc(O)cc1 |TLB:14:15:17:21.19.20,THB:19:18:15:21.20.22,19:20:17.18.24:15,22:20:17:24.23.15,22:23:17:21.19.20,(28.05,-10.91,;29.38,-10.14,;30.71,-10.92,;32.05,-10.15,;33.38,-10.93,;33.38,-12.47,;34.72,-10.16,;36.06,-10.93,;37.39,-10.16,;37.39,-8.62,;38.72,-7.85,;40.06,-8.61,;40.06,-10.16,;38.72,-10.93,;41.39,-7.84,;42.72,-8.6,;42.73,-10.09,;41.54,-11.36,;43.03,-10.95,;44.44,-11.51,;45.45,-10.23,;44.05,-10.58,;45.47,-8.7,;44.06,-8.13,;43.02,-9.36,;41.38,-6.3,;42.72,-5.53,;42.71,-3.99,;41.37,-3.22,;41.37,-1.68,;40.04,-4.01,;40.05,-5.54,)| Show InChI InChI=1S/C28H32N2O2/c29-11-12-30-26(32)10-3-18-1-4-21(5-2-18)27(22-6-8-25(31)9-7-22)28-23-14-19-13-20(16-23)17-24(28)15-19/h1-10,19-20,23-24,31H,11-17,29H2,(H,30,32)/b10-3+,28-27- | PDB
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PubMed
| 0.570 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The Scripps Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [3H]estradiol from full-length human ERalpha receptor by scintillation counting |
J Med Chem 60: 6321-6336 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00585
BindingDB Entry DOI: 10.7270/Q2RB76V7 |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50238735
(CHEMBL4100247)Show SMILES OCCCCCNC(=O)\C=C\c1ccc(cc1)C(=C1C2CC3CC(C2)CC1C3)c1ccc(O)cc1 |TLB:17:18:20:24.22.23,THB:22:21:18:24.23.25,22:23:20.21.27:18,25:23:20:27.26.18,25:26:20:24.22.23,(2.2,-41.25,;3.53,-42.02,;4.87,-41.26,;6.2,-42.03,;7.54,-41.27,;8.87,-42.04,;10.2,-41.28,;11.53,-42.05,;11.53,-43.59,;12.88,-41.29,;14.21,-42.06,;15.54,-41.29,;15.55,-39.74,;16.87,-38.97,;18.21,-39.74,;18.21,-41.29,;16.88,-42.06,;19.54,-38.96,;20.88,-39.73,;20.88,-41.22,;19.69,-42.49,;21.18,-42.08,;22.59,-42.63,;23.6,-41.36,;22.21,-41.7,;23.62,-39.83,;22.22,-39.26,;21.18,-40.48,;19.53,-37.42,;20.87,-36.66,;20.86,-35.12,;19.53,-34.35,;19.52,-32.81,;18.19,-35.13,;18.2,-36.67,)| Show InChI InChI=1S/C31H37NO3/c33-15-3-1-2-14-32-29(35)13-6-21-4-7-24(8-5-21)30(25-9-11-28(34)12-10-25)31-26-17-22-16-23(19-26)20-27(31)18-22/h4-13,22-23,26-27,33-34H,1-3,14-20H2,(H,32,35)/b13-6+,31-30- | PDB
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| 0.650 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The Scripps Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [3H]estradiol from full-length human ERalpha receptor by scintillation counting |
J Med Chem 60: 6321-6336 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00585
BindingDB Entry DOI: 10.7270/Q2RB76V7 |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50238725
(CHEMBL4081283)Show SMILES CCCCN(C)C(=O)\C=C\c1ccc(cc1)C(=C1C2CC3CC(C2)CC1C3)c1ccc(O)cc1 |TLB:16:17:19:23.21.22,THB:21:20:17:23.22.24,21:22:19.20.26:17,24:22:19:26.25.17,24:25:19:23.21.22,(50.49,-39.11,;51.82,-39.89,;53.15,-39.12,;54.48,-39.9,;55.82,-39.13,;55.83,-37.59,;57.15,-39.91,;57.15,-41.45,;58.49,-39.14,;59.83,-39.91,;61.16,-39.14,;61.16,-37.6,;62.49,-36.83,;63.83,-37.59,;63.83,-39.14,;62.49,-39.91,;65.16,-36.82,;66.49,-37.58,;66.5,-39.07,;65.3,-40.34,;66.8,-39.93,;68.21,-40.49,;69.22,-39.21,;67.82,-39.56,;69.24,-37.68,;67.83,-37.11,;66.79,-38.34,;65.15,-35.28,;66.48,-34.51,;66.48,-32.97,;65.14,-32.2,;65.13,-30.66,;63.81,-32.99,;63.82,-34.52,)| Show InChI InChI=1S/C31H37NO2/c1-3-4-15-32(2)29(34)14-7-21-5-8-24(9-6-21)30(25-10-12-28(33)13-11-25)31-26-17-22-16-23(19-26)20-27(31)18-22/h5-14,22-23,26-27,33H,3-4,15-20H2,1-2H3/b14-7+,31-30- | PDB
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| 0.710 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The Scripps Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [3H]estradiol from full-length human ERalpha receptor by scintillation counting |
J Med Chem 60: 6321-6336 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00585
BindingDB Entry DOI: 10.7270/Q2RB76V7 |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50238715
(CHEMBL4098470)Show SMILES CCCCNC(=O)\C=C\c1ccc(cc1)C(=C1C2CC3CC(C2)CC1C3)c1ccc(O)cc1 |TLB:15:16:18:22.20.21,THB:20:19:16:22.21.23,20:21:18.19.25:16,23:21:18:25.24.16,23:24:18:22.20.21,(51.08,-9.16,;52.42,-9.94,;53.75,-9.17,;55.08,-9.95,;56.42,-9.18,;57.75,-9.96,;57.74,-11.5,;59.09,-9.19,;60.42,-9.96,;61.76,-9.19,;61.76,-7.65,;63.09,-6.88,;64.42,-7.64,;64.43,-9.19,;63.09,-9.96,;65.76,-6.86,;67.09,-7.63,;67.1,-9.12,;65.9,-10.39,;67.4,-9.98,;68.81,-10.53,;69.82,-9.26,;68.42,-9.6,;69.84,-7.73,;68.43,-7.16,;67.39,-8.39,;65.75,-5.32,;67.08,-4.56,;67.08,-3.02,;65.74,-2.25,;65.73,-.71,;64.41,-3.04,;64.42,-4.57,)| Show InChI InChI=1S/C30H35NO2/c1-2-3-14-31-28(33)13-6-20-4-7-23(8-5-20)29(24-9-11-27(32)12-10-24)30-25-16-21-15-22(18-25)19-26(30)17-21/h4-13,21-22,25-26,32H,2-3,14-19H2,1H3,(H,31,33)/b13-6+,30-29- | PDB
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| 0.710 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The Scripps Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [3H]estradiol from full-length human ERalpha receptor by scintillation counting |
J Med Chem 60: 6321-6336 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00585
BindingDB Entry DOI: 10.7270/Q2RB76V7 |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50238729
(CHEMBL4098232)Show SMILES OCCCOC(=O)\C=C\c1ccc(cc1)C(=C1C2CC3CC(C2)CC1C3)c1ccc(O)cc1 |TLB:15:16:18:22.20.21,THB:20:19:16:22.21.23,20:21:18.19.25:16,23:21:18:25.24.16,23:24:18:22.20.21,(3.61,-12.53,;4.95,-13.3,;6.28,-12.54,;7.61,-13.31,;8.95,-12.54,;10.28,-13.31,;10.28,-14.85,;11.62,-12.54,;12.95,-13.31,;14.28,-12.54,;14.29,-11,;15.61,-10.23,;16.95,-10.99,;16.95,-12.54,;15.62,-13.31,;18.28,-10.22,;19.62,-10.98,;19.62,-12.47,;18.43,-13.74,;19.92,-13.33,;21.33,-13.89,;22.34,-12.61,;20.95,-12.96,;22.36,-11.08,;20.96,-10.51,;19.92,-11.74,;18.27,-8.68,;19.61,-7.91,;19.6,-6.37,;18.27,-5.6,;18.26,-4.06,;16.93,-6.39,;16.94,-7.92,)| Show InChI InChI=1S/C29H32O4/c30-12-1-13-33-27(32)11-4-19-2-5-22(6-3-19)28(23-7-9-26(31)10-8-23)29-24-15-20-14-21(17-24)18-25(29)16-20/h2-11,20-21,24-25,30-31H,1,12-18H2/b11-4+,29-28- | PDB
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| 0.710 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The Scripps Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [3H]estradiol from full-length human ERalpha receptor by scintillation counting |
J Med Chem 60: 6321-6336 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00585
BindingDB Entry DOI: 10.7270/Q2RB76V7 |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50238714
(CHEMBL4081969)Show SMILES CCCCCNC(=O)\C=C\c1ccc(cc1)C(=C1C2CC3CC(C2)CC1C3)c1ccc(O)cc1 |TLB:16:17:19:23.21.22,THB:21:20:17:23.22.24,21:22:19.20.26:17,24:22:19:26.25.17,24:25:19:23.21.22,(49.38,-23.42,;50.72,-22.66,;52.05,-23.43,;53.39,-22.67,;54.72,-23.44,;56.05,-22.68,;57.38,-23.45,;57.38,-24.99,;58.73,-22.68,;60.06,-23.45,;61.39,-22.68,;61.39,-21.14,;62.72,-20.37,;64.06,-21.13,;64.06,-22.68,;62.73,-23.46,;65.39,-20.36,;66.73,-21.12,;66.73,-22.62,;65.54,-23.88,;67.03,-23.47,;68.44,-24.03,;69.45,-22.75,;68.05,-23.1,;69.47,-21.22,;68.07,-20.65,;67.03,-21.88,;65.38,-18.82,;66.72,-18.05,;66.71,-16.51,;65.38,-15.75,;65.37,-14.21,;64.04,-16.53,;64.05,-18.07,)| Show InChI InChI=1S/C31H37NO2/c1-2-3-4-15-32-29(34)14-7-21-5-8-24(9-6-21)30(25-10-12-28(33)13-11-25)31-26-17-22-16-23(19-26)20-27(31)18-22/h5-14,22-23,26-27,33H,2-4,15-20H2,1H3,(H,32,34)/b14-7+,31-30- | PDB
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| 0.740 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The Scripps Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [3H]estradiol from full-length human ERalpha receptor by scintillation counting |
J Med Chem 60: 6321-6336 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00585
BindingDB Entry DOI: 10.7270/Q2RB76V7 |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50238736
(CHEMBL1091535 | GW7604)Show SMILES CCC(=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
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| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The Scripps Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [3H]estradiol from full-length human ERalpha receptor by scintillation counting |
J Med Chem 60: 6321-6336 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00585
BindingDB Entry DOI: 10.7270/Q2RB76V7 |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50238721
(CHEMBL4071436)Show SMILES CCCNC(=O)\C=C\c1ccc(cc1)C(=C1C2CC3CC(C2)CC1C3)c1ccc(O)cc1 |TLB:14:15:17:21.19.20,THB:19:18:15:21.20.22,19:20:17.18.24:15,22:20:17:24.23.15,22:23:17:21.19.20,(26.38,-40.99,;27.71,-40.23,;29.04,-41,;30.38,-40.24,;31.71,-41.01,;31.7,-42.55,;33.05,-40.24,;34.38,-41.02,;35.72,-40.25,;35.72,-38.7,;37.05,-37.93,;38.38,-38.7,;38.39,-40.25,;37.05,-41.02,;39.72,-37.92,;41.05,-38.69,;41.06,-40.18,;39.86,-41.45,;41.36,-41.03,;42.77,-41.59,;43.78,-40.31,;42.38,-40.66,;43.8,-38.79,;42.39,-38.21,;41.35,-39.44,;39.71,-36.38,;41.04,-35.61,;41.04,-34.08,;39.7,-33.31,;39.69,-31.77,;38.37,-34.09,;38.38,-35.63,)| Show InChI InChI=1S/C29H33NO2/c1-2-13-30-27(32)12-5-19-3-6-22(7-4-19)28(23-8-10-26(31)11-9-23)29-24-15-20-14-21(17-24)18-25(29)16-20/h3-12,20-21,24-25,31H,2,13-18H2,1H3,(H,30,32)/b12-5+,29-28- | PDB
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| CHEMBL
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PC sid
UniChem
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| Article
PubMed
| 1.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The Scripps Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [3H]estradiol from full-length human ERalpha receptor by scintillation counting |
J Med Chem 60: 6321-6336 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00585
BindingDB Entry DOI: 10.7270/Q2RB76V7 |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50238731
(CHEMBL4091563)Show SMILES Oc1ccc(cc1)C(=C1C2CC3CC(C2)CC1C3)c1ccc(\C=C\C(=O)NCC(F)(F)F)cc1 |TLB:7:8:10:14.12.13,THB:12:11:8:14.13.15,12:13:10.11.17:8,15:13:10:17.16.8,15:16:10:14.12.13,(63.74,-14.98,;63.75,-16.52,;65.09,-17.29,;65.09,-18.83,;63.76,-19.6,;62.43,-18.84,;62.41,-17.31,;63.76,-21.14,;65.1,-21.9,;65.11,-23.39,;63.91,-24.66,;65.41,-24.25,;66.82,-24.81,;67.83,-23.53,;66.43,-23.88,;67.84,-22,;66.44,-21.43,;65.4,-22.66,;62.43,-21.91,;61.1,-21.15,;59.77,-21.92,;59.77,-23.46,;58.43,-24.23,;57.1,-23.46,;55.76,-24.23,;55.75,-25.77,;54.43,-23.45,;53.09,-24.22,;51.76,-23.44,;51.77,-21.9,;50.42,-24.21,;50.42,-22.67,;61.1,-24.23,;62.44,-23.46,)| Show InChI InChI=1S/C28H28F3NO2/c29-28(30,31)16-32-25(34)10-3-17-1-4-20(5-2-17)26(21-6-8-24(33)9-7-21)27-22-12-18-11-19(14-22)15-23(27)13-18/h1-10,18-19,22-23,33H,11-16H2,(H,32,34)/b10-3+,27-26- | PDB
UniProtKB/SwissProt
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| CHEMBL
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| Article
PubMed
| 1.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The Scripps Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [3H]estradiol from full-length human ERalpha receptor by scintillation counting |
J Med Chem 60: 6321-6336 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00585
BindingDB Entry DOI: 10.7270/Q2RB76V7 |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50238722
(CHEMBL4068722)Show SMILES Oc1ccc(cc1)C(=C1C2CC3CC(C2)CC1C3)c1ccc(\C=C\C#N)cc1 |TLB:7:8:10:14.12.13,THB:12:11:8:14.13.15,12:13:10.11.17:8,15:13:10:17.16.8,15:16:10:14.12.13| Show InChI InChI=1S/C26H25NO/c27-11-1-2-17-3-5-20(6-4-17)25(21-7-9-24(28)10-8-21)26-22-13-18-12-19(15-22)16-23(26)14-18/h1-10,18-19,22-23,28H,12-16H2/b2-1+,26-25- | PDB
UniProtKB/SwissProt
antibodypedia
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| CHEMBL
PC cid
PC sid
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| Article
PubMed
| 1.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The Scripps Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [3H]estradiol from full-length human ERalpha receptor by scintillation counting |
J Med Chem 60: 6321-6336 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00585
BindingDB Entry DOI: 10.7270/Q2RB76V7 |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50238734
(CHEMBL4101656)Show SMILES CCCCCC(=O)\C=C\c1ccc(cc1)C(=C1C2CC3CC(C2)CC1C3)c1ccc(O)cc1 |TLB:15:16:18:22.20.21,THB:20:19:16:22.21.23,20:21:18.19.25:16,23:21:18:25.24.16,23:24:18:22.20.21,(20.65,-10.04,;21.99,-10.82,;23.32,-10.05,;24.66,-10.82,;25.99,-10.05,;27.32,-10.82,;27.32,-12.36,;28.66,-10.05,;29.99,-10.82,;31.32,-10.05,;31.33,-8.51,;32.65,-7.74,;33.99,-8.5,;34,-10.05,;32.66,-10.82,;35.32,-7.73,;36.66,-8.49,;36.67,-9.98,;35.47,-11.25,;36.96,-10.84,;38.38,-11.4,;39.38,-10.12,;37.99,-10.47,;39.4,-8.59,;38,-8.02,;36.96,-9.25,;35.32,-6.19,;36.65,-5.42,;36.64,-3.88,;35.31,-3.12,;35.3,-1.58,;33.97,-3.9,;33.98,-5.44,)| Show InChI InChI=1S/C31H36O2/c1-2-3-4-5-28(32)13-8-21-6-9-24(10-7-21)30(25-11-14-29(33)15-12-25)31-26-17-22-16-23(19-26)20-27(31)18-22/h6-15,22-23,26-27,33H,2-5,16-20H2,1H3/b13-8+,31-30- | PDB
UniProtKB/SwissProt
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PubMed
| 1.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The Scripps Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [3H]estradiol from full-length human ERalpha receptor by scintillation counting |
J Med Chem 60: 6321-6336 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00585
BindingDB Entry DOI: 10.7270/Q2RB76V7 |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50238730
(CHEMBL4099166)Show SMILES CCCCOC(=O)\C=C\c1ccc(cc1)C(=C1C2CC3CC(C2)CC1C3)c1ccc(O)cc1 |TLB:15:16:18:22.20.21,THB:20:19:16:22.21.23,20:21:18.19.25:16,23:21:18:25.24.16,23:24:18:22.20.21,(43.4,-9.83,;44.73,-10.6,;46.06,-9.83,;47.4,-10.6,;48.73,-9.83,;50.06,-10.6,;50.06,-12.14,;51.4,-9.83,;52.73,-10.6,;54.07,-9.84,;54.07,-8.29,;55.4,-7.52,;56.73,-8.28,;56.74,-9.83,;55.4,-10.61,;58.06,-7.51,;59.4,-8.27,;59.41,-9.77,;58.21,-11.04,;59.71,-10.62,;61.12,-11.18,;62.12,-9.9,;60.73,-10.25,;62.14,-8.37,;60.74,-7.8,;59.7,-9.03,;58.06,-5.97,;59.39,-5.2,;59.39,-3.66,;58.05,-2.9,;58.04,-1.36,;56.71,-3.68,;56.73,-5.22,)| Show InChI InChI=1S/C30H34O3/c1-2-3-14-33-28(32)13-6-20-4-7-23(8-5-20)29(24-9-11-27(31)12-10-24)30-25-16-21-15-22(18-25)19-26(30)17-21/h4-13,21-22,25-26,31H,2-3,14-19H2,1H3/b13-6+,30-29- | PDB
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PubMed
| 1.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The Scripps Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [3H]estradiol from full-length human ERalpha receptor by scintillation counting |
J Med Chem 60: 6321-6336 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00585
BindingDB Entry DOI: 10.7270/Q2RB76V7 |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50238732
(CHEMBL4082698)Show SMILES CCOC(=O)\C=C\c1ccc(cc1)C(=C1C2CC3CC(C2)CC1C3)c1ccc(O)cc1 |TLB:13:14:16:20.18.19,THB:18:17:14:20.19.21,18:19:16.17.23:14,21:19:16:23.22.14,21:22:16:20.18.19,(22.69,-38.82,;24.03,-39.59,;25.36,-38.82,;26.69,-39.59,;26.69,-41.13,;28.03,-38.82,;29.36,-39.59,;30.7,-38.83,;30.7,-37.28,;32.03,-36.51,;33.36,-37.27,;33.37,-38.82,;32.03,-39.6,;34.69,-36.5,;36.03,-37.26,;36.04,-38.76,;34.84,-40.03,;36.33,-39.61,;37.75,-40.17,;38.75,-38.89,;37.36,-39.24,;38.77,-37.36,;37.37,-36.79,;36.33,-38.02,;34.69,-34.96,;36.02,-34.19,;36.02,-32.65,;34.68,-31.89,;34.67,-30.35,;33.34,-32.67,;33.36,-34.21,)| Show InChI InChI=1S/C28H30O3/c1-2-31-26(30)12-5-18-3-6-21(7-4-18)27(22-8-10-25(29)11-9-22)28-23-14-19-13-20(16-23)17-24(28)15-19/h3-12,19-20,23-24,29H,2,13-17H2,1H3/b12-5+,28-27- | PDB
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PubMed
| 3.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The Scripps Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [3H]estradiol from full-length human ERalpha receptor by scintillation counting |
J Med Chem 60: 6321-6336 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00585
BindingDB Entry DOI: 10.7270/Q2RB76V7 |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50238723
(CHEMBL4072205)Show SMILES CC(C)CCCCCOC(=O)\C=C\c1ccc(cc1)C(=C1C2CC3CC(C2)CC1C3)c1ccc(O)cc1 |TLB:19:20:22:26.24.25,THB:24:23:20:26.25.27,24:25:22.23.29:20,27:25:22:29.28.20,27:28:22:26.24.25,(41.54,-24.01,;42.88,-23.24,;42.88,-21.7,;44.21,-24.01,;45.54,-23.24,;46.88,-24.01,;48.21,-23.25,;49.54,-24.02,;50.88,-23.25,;52.21,-24.02,;52.21,-25.56,;53.55,-23.25,;54.88,-24.02,;56.21,-23.25,;56.21,-21.71,;57.54,-20.94,;58.88,-21.7,;58.88,-23.25,;57.55,-24.02,;60.21,-20.93,;61.55,-21.69,;61.55,-23.18,;60.36,-24.45,;61.85,-24.04,;63.26,-24.6,;64.27,-23.32,;62.87,-23.67,;64.29,-21.79,;62.89,-21.22,;61.85,-22.45,;60.2,-19.39,;61.54,-18.62,;61.53,-17.08,;60.2,-16.31,;60.19,-14.77,;58.86,-17.1,;58.87,-18.63,)| Show InChI InChI=1S/C34H42O3/c1-23(2)6-4-3-5-17-37-32(36)16-9-24-7-10-27(11-8-24)33(28-12-14-31(35)15-13-28)34-29-19-25-18-26(21-29)22-30(34)20-25/h7-16,23,25-26,29-30,35H,3-6,17-22H2,1-2H3/b16-9+,34-33- | PDB
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PubMed
| 7.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The Scripps Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [3H]estradiol from full-length human ERalpha receptor by scintillation counting |
J Med Chem 60: 6321-6336 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00585
BindingDB Entry DOI: 10.7270/Q2RB76V7 |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50238741
(CHEBI:31638 | Faslodex | Fulvestrant | ICI-182780 ...)Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3C[C@@H](CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)[C@@]21[H] Show InChI InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29-,30+,41?/m1/s1 | PDB
UniProtKB/SwissProt
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| PC cid
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Similars
| Article
PubMed
| n/a | n/a | 0.300 | n/a | n/a | n/a | n/a | n/a | n/a |
The Scripps Research Institute
Curated by ChEMBL
| Assay Description
Downregulation of human ERalpha in human MCF-7 cells after 24 hrs by in-cell Western immunoassay method |
J Med Chem 60: 6321-6336 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00585
BindingDB Entry DOI: 10.7270/Q2RB76V7 |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50238740
(CHEMBL4078577)Show SMILES OCCCNC(=O)\C=C\c1ccc(cc1)C(=C1C2CC3CC(C2)CC1C3)c1ccc(O)cc1 |TLB:15:16:18:22.20.21,THB:20:19:16:22.21.23,20:21:18.19.25:16,23:21:18:25.24.16,23:24:18:22.20.21,(3.37,-11.66,;4.7,-12.43,;6.04,-11.67,;7.37,-12.44,;8.7,-11.68,;10.03,-12.45,;10.03,-13.99,;11.37,-11.68,;12.71,-12.46,;14.04,-11.69,;14.04,-10.14,;15.37,-9.37,;16.71,-10.14,;16.71,-11.69,;15.38,-12.46,;18.04,-9.36,;19.38,-10.13,;19.38,-11.62,;18.19,-12.89,;19.68,-12.47,;21.09,-13.03,;22.1,-11.75,;20.7,-12.1,;22.12,-10.23,;20.71,-9.65,;19.68,-10.88,;18.03,-7.82,;19.37,-7.05,;19.36,-5.52,;18.02,-4.75,;18.02,-3.21,;16.69,-5.53,;16.7,-7.07,)| Show InChI InChI=1S/C29H33NO3/c31-13-1-12-30-27(33)11-4-19-2-5-22(6-3-19)28(23-7-9-26(32)10-8-23)29-24-15-20-14-21(17-24)18-25(29)16-20/h2-11,20-21,24-25,31-32H,1,12-18H2,(H,30,33)/b11-4+,29-28- | PDB
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UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.530 | n/a | n/a | n/a | n/a | n/a | n/a |
The Scripps Research Institute
Curated by ChEMBL
| Assay Description
Downregulation of human ERalpha in human MCF-7 cells after 24 hrs by in-cell Western immunoassay method |
J Med Chem 60: 6321-6336 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00585
BindingDB Entry DOI: 10.7270/Q2RB76V7 |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50238727
(CHEMBL4065838)Show SMILES OCCN(CCO)C(=O)\C=C\c1ccc(cc1)C(=C1C2CC3CC(C2)CC1C3)c1ccc(O)cc1 |TLB:17:18:20:24.22.23,THB:22:21:18:24.23.25,22:23:20.21.27:18,25:23:20:27.26.18,25:26:20:24.22.23,(4,-23.69,;5.34,-22.92,;6.67,-23.7,;8,-22.93,;8.01,-21.39,;6.68,-20.62,;6.68,-19.08,;9.33,-23.71,;9.33,-25.25,;10.67,-22.94,;12.01,-23.71,;13.34,-22.94,;13.34,-21.4,;14.67,-20.63,;16.01,-21.39,;16.01,-22.94,;14.68,-23.71,;17.34,-20.61,;18.68,-21.38,;18.68,-22.87,;17.49,-24.14,;18.98,-23.73,;20.39,-24.29,;21.4,-23.01,;20,-23.35,;21.42,-21.48,;20.01,-20.91,;18.98,-22.14,;17.33,-19.07,;18.67,-18.31,;18.66,-16.77,;17.32,-16,;17.32,-14.46,;15.99,-16.79,;16,-18.32,)| Show InChI InChI=1S/C30H35NO4/c32-13-11-31(12-14-33)28(35)10-3-20-1-4-23(5-2-20)29(24-6-8-27(34)9-7-24)30-25-16-21-15-22(18-25)19-26(30)17-21/h1-10,21-22,25-26,32-34H,11-19H2/b10-3+,30-29- | PDB
UniProtKB/SwissProt
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.10 | n/a | n/a | n/a | n/a | n/a | n/a |
The Scripps Research Institute
Curated by ChEMBL
| Assay Description
Downregulation of human ERalpha in human MCF-7 cells after 24 hrs by in-cell Western immunoassay method |
J Med Chem 60: 6321-6336 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00585
BindingDB Entry DOI: 10.7270/Q2RB76V7 |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50238743
(CHEMBL4070669)Show SMILES CN(C)CCNC(=O)\C=C\c1ccc(cc1)C(=C1C2CC3CC(C2)CC1C3)c1ccc(O)cc1 |TLB:16:17:19:23.21.22,THB:21:20:17:23.22.24,21:22:19.20.26:17,24:22:19:26.25.17,24:25:19:23.21.22,(51.58,-12.21,;51.58,-10.67,;50.25,-9.9,;52.92,-9.91,;54.25,-10.68,;55.59,-9.92,;56.92,-10.69,;56.91,-12.23,;58.26,-9.93,;59.59,-10.7,;60.93,-9.93,;60.93,-8.38,;62.26,-7.61,;63.59,-8.38,;63.6,-9.93,;62.26,-10.7,;64.92,-7.6,;66.26,-8.37,;66.27,-9.86,;65.07,-11.13,;66.57,-10.72,;67.98,-11.27,;68.98,-10,;67.59,-10.34,;69,-8.47,;67.6,-7.9,;66.56,-9.12,;64.92,-6.06,;66.25,-5.3,;66.25,-3.76,;64.91,-2.99,;64.9,-1.45,;63.57,-3.77,;63.59,-5.31,)| Show InChI InChI=1S/C30H36N2O2/c1-32(2)14-13-31-28(34)12-5-20-3-6-23(7-4-20)29(24-8-10-27(33)11-9-24)30-25-16-21-15-22(18-25)19-26(30)17-21/h3-12,21-22,25-26,33H,13-19H2,1-2H3,(H,31,34)/b12-5+,30-29- | PDB
UniProtKB/SwissProt
antibodypedia
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.90 | n/a | n/a | n/a | n/a | n/a | n/a |
The Scripps Research Institute
Curated by ChEMBL
| Assay Description
Downregulation of human ERalpha in human MCF-7 cells after 24 hrs by in-cell Western immunoassay method |
J Med Chem 60: 6321-6336 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00585
BindingDB Entry DOI: 10.7270/Q2RB76V7 |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50238720
(CHEMBL4102857)Show SMILES OCCCCNC(=O)\C=C\c1ccc(cc1)C(=C1C2CC3CC(C2)CC1C3)c1ccc(O)cc1 |TLB:16:17:19:23.21.22,THB:21:20:17:23.22.24,21:22:19.20.26:17,24:22:19:26.25.17,24:25:19:23.21.22,(2.78,-26.63,;4.11,-25.87,;5.45,-26.64,;6.78,-25.88,;8.11,-26.65,;9.45,-25.89,;10.78,-26.66,;10.77,-28.2,;12.12,-25.89,;13.45,-26.67,;14.79,-25.9,;14.79,-24.35,;16.12,-23.58,;17.45,-24.35,;17.46,-25.9,;16.12,-26.67,;18.79,-23.57,;20.12,-24.34,;20.13,-25.83,;18.93,-27.1,;20.43,-26.68,;21.84,-27.24,;22.85,-25.96,;21.45,-26.31,;22.87,-24.44,;21.46,-23.86,;20.42,-25.09,;18.78,-22.03,;20.11,-21.26,;20.11,-19.73,;18.77,-18.96,;18.76,-17.42,;17.44,-19.74,;17.45,-21.28,)| Show InChI InChI=1S/C30H35NO3/c32-14-2-1-13-31-28(34)12-5-20-3-6-23(7-4-20)29(24-8-10-27(33)11-9-24)30-25-16-21-15-22(18-25)19-26(30)17-21/h3-12,21-22,25-26,32-33H,1-2,13-19H2,(H,31,34)/b12-5+,30-29- | PDB
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| n/a | n/a | 4.30 | n/a | n/a | n/a | n/a | n/a | n/a |
The Scripps Research Institute
Curated by ChEMBL
| Assay Description
Downregulation of human ERalpha in human MCF-7 cells after 24 hrs by in-cell Western immunoassay method |
J Med Chem 60: 6321-6336 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00585
BindingDB Entry DOI: 10.7270/Q2RB76V7 |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50238733
(CHEMBL4099302)Show SMILES CN(CCO)C(=O)\C=C\c1ccc(cc1)C(=C1C2CC3CC(C2)CC1C3)c1ccc(O)cc1 |TLB:15:16:18:22.20.21,THB:20:19:16:22.21.23,20:21:18.19.25:16,23:21:18:25.24.16,23:24:18:22.20.21| Show InChI InChI=1S/C29H33NO3/c1-30(12-13-31)27(33)11-4-19-2-5-22(6-3-19)28(23-7-9-26(32)10-8-23)29-24-15-20-14-21(17-24)18-25(29)16-20/h2-11,20-21,24-25,31-32H,12-18H2,1H3/b11-4+,29-28- | PDB
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| Article
PubMed
| n/a | n/a | 5.40 | n/a | n/a | n/a | n/a | n/a | n/a |
The Scripps Research Institute
Curated by ChEMBL
| Assay Description
Downregulation of human ERalpha in human MCF-7 cells after 24 hrs by in-cell Western immunoassay method |
J Med Chem 60: 6321-6336 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00585
BindingDB Entry DOI: 10.7270/Q2RB76V7 |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50238724
(CHEMBL4060067)Show SMILES OCCNC(=O)\C=C\c1ccc(cc1)C(=C1C2CC3CC(C2)CC1C3)c1ccc(O)cc1 |TLB:14:15:17:21.19.20,THB:19:18:15:21.20.22,19:20:17.18.24:15,22:20:17:24.23.15,22:23:17:21.19.20,(52.34,-39.29,;53.68,-38.52,;55.01,-39.3,;56.35,-38.53,;57.68,-39.31,;57.67,-40.85,;59.02,-38.54,;60.35,-39.31,;61.69,-38.54,;61.69,-37,;63.02,-36.23,;64.35,-36.99,;64.36,-38.54,;63.02,-39.31,;65.69,-36.22,;67.02,-36.98,;67.03,-38.47,;65.83,-39.74,;67.33,-39.33,;68.74,-39.89,;69.75,-38.61,;68.35,-38.96,;69.76,-37.08,;68.36,-36.51,;67.32,-37.74,;65.68,-34.68,;67.01,-33.91,;67.01,-32.37,;65.67,-31.61,;65.66,-30.07,;64.34,-32.39,;64.35,-33.93,)| Show InChI InChI=1S/C28H31NO3/c30-12-11-29-26(32)10-3-18-1-4-21(5-2-18)27(22-6-8-25(31)9-7-22)28-23-14-19-13-20(16-23)17-24(28)15-19/h1-10,19-20,23-24,30-31H,11-17H2,(H,29,32)/b10-3+,28-27- | PDB
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| n/a | n/a | 5.60 | n/a | n/a | n/a | n/a | n/a | n/a |
The Scripps Research Institute
Curated by ChEMBL
| Assay Description
Downregulation of human ERalpha in human MCF-7 cells after 24 hrs by in-cell Western immunoassay method |
J Med Chem 60: 6321-6336 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00585
BindingDB Entry DOI: 10.7270/Q2RB76V7 |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50238715
(CHEMBL4098470)Show SMILES CCCCNC(=O)\C=C\c1ccc(cc1)C(=C1C2CC3CC(C2)CC1C3)c1ccc(O)cc1 |TLB:15:16:18:22.20.21,THB:20:19:16:22.21.23,20:21:18.19.25:16,23:21:18:25.24.16,23:24:18:22.20.21,(51.08,-9.16,;52.42,-9.94,;53.75,-9.17,;55.08,-9.95,;56.42,-9.18,;57.75,-9.96,;57.74,-11.5,;59.09,-9.19,;60.42,-9.96,;61.76,-9.19,;61.76,-7.65,;63.09,-6.88,;64.42,-7.64,;64.43,-9.19,;63.09,-9.96,;65.76,-6.86,;67.09,-7.63,;67.1,-9.12,;65.9,-10.39,;67.4,-9.98,;68.81,-10.53,;69.82,-9.26,;68.42,-9.6,;69.84,-7.73,;68.43,-7.16,;67.39,-8.39,;65.75,-5.32,;67.08,-4.56,;67.08,-3.02,;65.74,-2.25,;65.73,-.71,;64.41,-3.04,;64.42,-4.57,)| Show InChI InChI=1S/C30H35NO2/c1-2-3-14-31-28(33)13-6-20-4-7-23(8-5-20)29(24-9-11-27(32)12-10-24)30-25-16-21-15-22(18-25)19-26(30)17-21/h4-13,21-22,25-26,32H,2-3,14-19H2,1H3,(H,31,33)/b13-6+,30-29- | PDB
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| n/a | n/a | 9.10 | n/a | n/a | n/a | n/a | n/a | n/a |
The Scripps Research Institute
Curated by ChEMBL
| Assay Description
Downregulation of human ERalpha in human MCF-7 cells after 24 hrs by in-cell Western immunoassay method |
J Med Chem 60: 6321-6336 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00585
BindingDB Entry DOI: 10.7270/Q2RB76V7 |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50238719
(CHEMBL4073395)Show SMILES NCCNC(=O)\C=C\c1ccc(cc1)C(=C1C2CC3CC(C2)CC1C3)c1ccc(O)cc1 |TLB:14:15:17:21.19.20,THB:19:18:15:21.20.22,19:20:17.18.24:15,22:20:17:24.23.15,22:23:17:21.19.20,(28.05,-10.91,;29.38,-10.14,;30.71,-10.92,;32.05,-10.15,;33.38,-10.93,;33.38,-12.47,;34.72,-10.16,;36.06,-10.93,;37.39,-10.16,;37.39,-8.62,;38.72,-7.85,;40.06,-8.61,;40.06,-10.16,;38.72,-10.93,;41.39,-7.84,;42.72,-8.6,;42.73,-10.09,;41.54,-11.36,;43.03,-10.95,;44.44,-11.51,;45.45,-10.23,;44.05,-10.58,;45.47,-8.7,;44.06,-8.13,;43.02,-9.36,;41.38,-6.3,;42.72,-5.53,;42.71,-3.99,;41.37,-3.22,;41.37,-1.68,;40.04,-4.01,;40.05,-5.54,)| Show InChI InChI=1S/C28H32N2O2/c29-11-12-30-26(32)10-3-18-1-4-21(5-2-18)27(22-6-8-25(31)9-7-22)28-23-14-19-13-20(16-23)17-24(28)15-19/h1-10,19-20,23-24,31H,11-17,29H2,(H,30,32)/b10-3+,28-27- | PDB
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| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
The Scripps Research Institute
Curated by ChEMBL
| Assay Description
Downregulation of human ERalpha in human MCF-7 cells after 24 hrs by in-cell Western immunoassay method |
J Med Chem 60: 6321-6336 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00585
BindingDB Entry DOI: 10.7270/Q2RB76V7 |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50238735
(CHEMBL4100247)Show SMILES OCCCCCNC(=O)\C=C\c1ccc(cc1)C(=C1C2CC3CC(C2)CC1C3)c1ccc(O)cc1 |TLB:17:18:20:24.22.23,THB:22:21:18:24.23.25,22:23:20.21.27:18,25:23:20:27.26.18,25:26:20:24.22.23,(2.2,-41.25,;3.53,-42.02,;4.87,-41.26,;6.2,-42.03,;7.54,-41.27,;8.87,-42.04,;10.2,-41.28,;11.53,-42.05,;11.53,-43.59,;12.88,-41.29,;14.21,-42.06,;15.54,-41.29,;15.55,-39.74,;16.87,-38.97,;18.21,-39.74,;18.21,-41.29,;16.88,-42.06,;19.54,-38.96,;20.88,-39.73,;20.88,-41.22,;19.69,-42.49,;21.18,-42.08,;22.59,-42.63,;23.6,-41.36,;22.21,-41.7,;23.62,-39.83,;22.22,-39.26,;21.18,-40.48,;19.53,-37.42,;20.87,-36.66,;20.86,-35.12,;19.53,-34.35,;19.52,-32.81,;18.19,-35.13,;18.2,-36.67,)| Show InChI InChI=1S/C31H37NO3/c33-15-3-1-2-14-32-29(35)13-6-21-4-7-24(8-5-21)30(25-9-11-28(34)12-10-25)31-26-17-22-16-23(19-26)20-27(31)18-22/h4-13,22-23,26-27,33-34H,1-3,14-20H2,(H,32,35)/b13-6+,31-30- | PDB
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| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
The Scripps Research Institute
Curated by ChEMBL
| Assay Description
Downregulation of human ERalpha in human MCF-7 cells after 24 hrs by in-cell Western immunoassay method |
J Med Chem 60: 6321-6336 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00585
BindingDB Entry DOI: 10.7270/Q2RB76V7 |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50238742
(CHEMBL4062045)Show SMILES NCCCNC(=O)\C=C\c1ccc(cc1)C(=C1C2CC3CC(C2)CC1C3)c1ccc(O)cc1 |TLB:15:16:18:22.20.21,THB:20:19:16:22.21.23,20:21:18.19.25:16,23:21:18:25.24.16,23:24:18:22.20.21,(26.16,-25.06,;27.49,-25.83,;28.82,-25.07,;30.15,-25.84,;31.49,-25.08,;32.82,-25.85,;32.82,-27.39,;34.16,-25.09,;35.5,-25.86,;36.83,-25.09,;36.83,-23.54,;38.16,-22.77,;39.5,-23.54,;39.5,-25.09,;38.16,-25.86,;40.83,-22.76,;42.16,-23.53,;42.17,-25.02,;40.98,-26.29,;42.47,-25.87,;43.88,-26.43,;44.89,-25.16,;43.49,-25.5,;44.91,-23.63,;43.5,-23.06,;42.46,-24.28,;40.82,-21.22,;42.16,-20.46,;42.15,-18.92,;40.81,-18.15,;40.81,-16.61,;39.48,-18.93,;39.49,-20.47,)| Show InChI InChI=1S/C29H34N2O2/c30-12-1-13-31-27(33)11-4-19-2-5-22(6-3-19)28(23-7-9-26(32)10-8-23)29-24-15-20-14-21(17-24)18-25(29)16-20/h2-11,20-21,24-25,32H,1,12-18,30H2,(H,31,33)/b11-4+,29-28- | PDB
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| n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
The Scripps Research Institute
Curated by ChEMBL
| Assay Description
Downregulation of human ERalpha in human MCF-7 cells after 24 hrs by in-cell Western immunoassay method |
J Med Chem 60: 6321-6336 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00585
BindingDB Entry DOI: 10.7270/Q2RB76V7 |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50238737
(CHEMBL4083658)Show SMILES OC(=O)\C=C\c1ccc(cc1)C(=C1C2CC3CC(C2)CC1C3)c1ccc(O)cc1 |TLB:11:12:14:18.16.17,THB:16:15:12:18.17.19,16:17:14.15.21:12,19:17:14:21.20.12,19:20:14:18.16.17,(2.75,-38.67,;4.08,-39.44,;4.08,-40.98,;5.42,-38.67,;6.75,-39.45,;8.08,-38.68,;8.09,-37.13,;9.42,-36.36,;10.75,-37.13,;10.76,-38.68,;9.42,-39.45,;12.08,-36.35,;13.42,-37.11,;13.43,-38.61,;12.23,-39.88,;13.72,-39.46,;15.14,-40.02,;16.14,-38.74,;14.75,-39.09,;16.16,-37.22,;14.76,-36.64,;13.72,-37.87,;12.08,-34.81,;13.41,-34.04,;13.4,-32.51,;12.07,-31.74,;12.06,-30.2,;10.73,-32.52,;10.74,-34.06,)| Show InChI InChI=1S/C26H26O3/c27-23-8-6-20(7-9-23)25(19-4-1-16(2-5-19)3-10-24(28)29)26-21-12-17-11-18(14-21)15-22(26)13-17/h1-10,17-18,21-22,27H,11-15H2,(H,28,29)/b10-3+,26-25- | PDB
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| n/a | n/a | 17 | n/a | n/a | n/a | n/a | n/a | n/a |
The Scripps Research Institute
Curated by ChEMBL
| Assay Description
Downregulation of human ERalpha in human MCF-7 cells after 24 hrs by in-cell Western immunoassay method |
J Med Chem 60: 6321-6336 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00585
BindingDB Entry DOI: 10.7270/Q2RB76V7 |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50238740
(CHEMBL4078577)Show SMILES OCCCNC(=O)\C=C\c1ccc(cc1)C(=C1C2CC3CC(C2)CC1C3)c1ccc(O)cc1 |TLB:15:16:18:22.20.21,THB:20:19:16:22.21.23,20:21:18.19.25:16,23:21:18:25.24.16,23:24:18:22.20.21,(3.37,-11.66,;4.7,-12.43,;6.04,-11.67,;7.37,-12.44,;8.7,-11.68,;10.03,-12.45,;10.03,-13.99,;11.37,-11.68,;12.71,-12.46,;14.04,-11.69,;14.04,-10.14,;15.37,-9.37,;16.71,-10.14,;16.71,-11.69,;15.38,-12.46,;18.04,-9.36,;19.38,-10.13,;19.38,-11.62,;18.19,-12.89,;19.68,-12.47,;21.09,-13.03,;22.1,-11.75,;20.7,-12.1,;22.12,-10.23,;20.71,-9.65,;19.68,-10.88,;18.03,-7.82,;19.37,-7.05,;19.36,-5.52,;18.02,-4.75,;18.02,-3.21,;16.69,-5.53,;16.7,-7.07,)| Show InChI InChI=1S/C29H33NO3/c31-13-1-12-30-27(33)11-4-19-2-5-22(6-3-19)28(23-7-9-26(32)10-8-23)29-24-15-20-14-21(17-24)18-25(29)16-20/h2-11,20-21,24-25,31-32H,1,12-18H2,(H,30,33)/b11-4+,29-28- | PDB
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| n/a | n/a | 50 | n/a | n/a | n/a | n/a | n/a | n/a |
The Scripps Research Institute
Curated by ChEMBL
| Assay Description
Downregulation of ERalpha in human MCF-7 cells assessed as reduction of estradiol-induced GREB1 mRNA levels after 24 hrs by RT-PCR method |
J Med Chem 60: 6321-6336 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00585
BindingDB Entry DOI: 10.7270/Q2RB76V7 |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50238740
(CHEMBL4078577)Show SMILES OCCCNC(=O)\C=C\c1ccc(cc1)C(=C1C2CC3CC(C2)CC1C3)c1ccc(O)cc1 |TLB:15:16:18:22.20.21,THB:20:19:16:22.21.23,20:21:18.19.25:16,23:21:18:25.24.16,23:24:18:22.20.21,(3.37,-11.66,;4.7,-12.43,;6.04,-11.67,;7.37,-12.44,;8.7,-11.68,;10.03,-12.45,;10.03,-13.99,;11.37,-11.68,;12.71,-12.46,;14.04,-11.69,;14.04,-10.14,;15.37,-9.37,;16.71,-10.14,;16.71,-11.69,;15.38,-12.46,;18.04,-9.36,;19.38,-10.13,;19.38,-11.62,;18.19,-12.89,;19.68,-12.47,;21.09,-13.03,;22.1,-11.75,;20.7,-12.1,;22.12,-10.23,;20.71,-9.65,;19.68,-10.88,;18.03,-7.82,;19.37,-7.05,;19.36,-5.52,;18.02,-4.75,;18.02,-3.21,;16.69,-5.53,;16.7,-7.07,)| Show InChI InChI=1S/C29H33NO3/c31-13-1-12-30-27(33)11-4-19-2-5-22(6-3-19)28(23-7-9-26(32)10-8-23)29-24-15-20-14-21(17-24)18-25(29)16-20/h2-11,20-21,24-25,31-32H,1,12-18H2,(H,30,33)/b11-4+,29-28- | PDB
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| n/a | n/a | 50 | n/a | n/a | n/a | n/a | n/a | n/a |
The Scripps Research Institute
Curated by ChEMBL
| Assay Description
Downregulation of ERalpha in human MCF-7 cells assessed as reduction of estradiol-induced pS2 mRNA levels after 24 hrs by RT-PCR method |
J Med Chem 60: 6321-6336 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00585
BindingDB Entry DOI: 10.7270/Q2RB76V7 |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50238740
(CHEMBL4078577)Show SMILES OCCCNC(=O)\C=C\c1ccc(cc1)C(=C1C2CC3CC(C2)CC1C3)c1ccc(O)cc1 |TLB:15:16:18:22.20.21,THB:20:19:16:22.21.23,20:21:18.19.25:16,23:21:18:25.24.16,23:24:18:22.20.21,(3.37,-11.66,;4.7,-12.43,;6.04,-11.67,;7.37,-12.44,;8.7,-11.68,;10.03,-12.45,;10.03,-13.99,;11.37,-11.68,;12.71,-12.46,;14.04,-11.69,;14.04,-10.14,;15.37,-9.37,;16.71,-10.14,;16.71,-11.69,;15.38,-12.46,;18.04,-9.36,;19.38,-10.13,;19.38,-11.62,;18.19,-12.89,;19.68,-12.47,;21.09,-13.03,;22.1,-11.75,;20.7,-12.1,;22.12,-10.23,;20.71,-9.65,;19.68,-10.88,;18.03,-7.82,;19.37,-7.05,;19.36,-5.52,;18.02,-4.75,;18.02,-3.21,;16.69,-5.53,;16.7,-7.07,)| Show InChI InChI=1S/C29H33NO3/c31-13-1-12-30-27(33)11-4-19-2-5-22(6-3-19)28(23-7-9-26(32)10-8-23)29-24-15-20-14-21(17-24)18-25(29)16-20/h2-11,20-21,24-25,31-32H,1,12-18H2,(H,30,33)/b11-4+,29-28- | PDB
UniProtKB/SwissProt
antibodypedia
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AffyNet
| CHEMBL
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UniChem
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PubMed
| n/a | n/a | 50 | n/a | n/a | n/a | n/a | n/a | n/a |
The Scripps Research Institute
Curated by ChEMBL
| Assay Description
Downregulation of ERalpha in human MCF-7 cells assessed as reduction of estradiol-induced PgR mRNA levels after 24 hrs by RT-PCR method |
J Med Chem 60: 6321-6336 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00585
BindingDB Entry DOI: 10.7270/Q2RB76V7 |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50238737
(CHEMBL4083658)Show SMILES OC(=O)\C=C\c1ccc(cc1)C(=C1C2CC3CC(C2)CC1C3)c1ccc(O)cc1 |TLB:11:12:14:18.16.17,THB:16:15:12:18.17.19,16:17:14.15.21:12,19:17:14:21.20.12,19:20:14:18.16.17,(2.75,-38.67,;4.08,-39.44,;4.08,-40.98,;5.42,-38.67,;6.75,-39.45,;8.08,-38.68,;8.09,-37.13,;9.42,-36.36,;10.75,-37.13,;10.76,-38.68,;9.42,-39.45,;12.08,-36.35,;13.42,-37.11,;13.43,-38.61,;12.23,-39.88,;13.72,-39.46,;15.14,-40.02,;16.14,-38.74,;14.75,-39.09,;16.16,-37.22,;14.76,-36.64,;13.72,-37.87,;12.08,-34.81,;13.41,-34.04,;13.4,-32.51,;12.07,-31.74,;12.06,-30.2,;10.73,-32.52,;10.74,-34.06,)| Show InChI InChI=1S/C26H26O3/c27-23-8-6-20(7-9-23)25(19-4-1-16(2-5-19)3-10-24(28)29)26-21-12-17-11-18(14-21)15-22(26)13-17/h1-10,17-18,21-22,27H,11-15H2,(H,28,29)/b10-3+,26-25- | PDB
UniProtKB/SwissProt
antibodypedia
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AffyNet
| CHEMBL
PC cid
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UniChem
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PubMed
| n/a | n/a | 500 | n/a | n/a | n/a | n/a | n/a | n/a |
The Scripps Research Institute
Curated by ChEMBL
| Assay Description
Downregulation of ERalpha in human MCF-7 cells assessed as reduction of estradiol-induced pS2 mRNA levels after 24 hrs by RT-PCR method |
J Med Chem 60: 6321-6336 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00585
BindingDB Entry DOI: 10.7270/Q2RB76V7 |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50238737
(CHEMBL4083658)Show SMILES OC(=O)\C=C\c1ccc(cc1)C(=C1C2CC3CC(C2)CC1C3)c1ccc(O)cc1 |TLB:11:12:14:18.16.17,THB:16:15:12:18.17.19,16:17:14.15.21:12,19:17:14:21.20.12,19:20:14:18.16.17,(2.75,-38.67,;4.08,-39.44,;4.08,-40.98,;5.42,-38.67,;6.75,-39.45,;8.08,-38.68,;8.09,-37.13,;9.42,-36.36,;10.75,-37.13,;10.76,-38.68,;9.42,-39.45,;12.08,-36.35,;13.42,-37.11,;13.43,-38.61,;12.23,-39.88,;13.72,-39.46,;15.14,-40.02,;16.14,-38.74,;14.75,-39.09,;16.16,-37.22,;14.76,-36.64,;13.72,-37.87,;12.08,-34.81,;13.41,-34.04,;13.4,-32.51,;12.07,-31.74,;12.06,-30.2,;10.73,-32.52,;10.74,-34.06,)| Show InChI InChI=1S/C26H26O3/c27-23-8-6-20(7-9-23)25(19-4-1-16(2-5-19)3-10-24(28)29)26-21-12-17-11-18(14-21)15-22(26)13-17/h1-10,17-18,21-22,27H,11-15H2,(H,28,29)/b10-3+,26-25- | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 500 | n/a | n/a | n/a | n/a | n/a | n/a |
The Scripps Research Institute
Curated by ChEMBL
| Assay Description
Downregulation of ERalpha in human MCF-7 cells assessed as reduction of estradiol-induced PgR mRNA levels after 24 hrs by RT-PCR method |
J Med Chem 60: 6321-6336 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00585
BindingDB Entry DOI: 10.7270/Q2RB76V7 |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50238737
(CHEMBL4083658)Show SMILES OC(=O)\C=C\c1ccc(cc1)C(=C1C2CC3CC(C2)CC1C3)c1ccc(O)cc1 |TLB:11:12:14:18.16.17,THB:16:15:12:18.17.19,16:17:14.15.21:12,19:17:14:21.20.12,19:20:14:18.16.17,(2.75,-38.67,;4.08,-39.44,;4.08,-40.98,;5.42,-38.67,;6.75,-39.45,;8.08,-38.68,;8.09,-37.13,;9.42,-36.36,;10.75,-37.13,;10.76,-38.68,;9.42,-39.45,;12.08,-36.35,;13.42,-37.11,;13.43,-38.61,;12.23,-39.88,;13.72,-39.46,;15.14,-40.02,;16.14,-38.74,;14.75,-39.09,;16.16,-37.22,;14.76,-36.64,;13.72,-37.87,;12.08,-34.81,;13.41,-34.04,;13.4,-32.51,;12.07,-31.74,;12.06,-30.2,;10.73,-32.52,;10.74,-34.06,)| Show InChI InChI=1S/C26H26O3/c27-23-8-6-20(7-9-23)25(19-4-1-16(2-5-19)3-10-24(28)29)26-21-12-17-11-18(14-21)15-22(26)13-17/h1-10,17-18,21-22,27H,11-15H2,(H,28,29)/b10-3+,26-25- | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 500 | n/a | n/a | n/a | n/a | n/a | n/a |
The Scripps Research Institute
Curated by ChEMBL
| Assay Description
Downregulation of ERalpha in human MCF-7 cells assessed as reduction of estradiol-induced GREB1 mRNA levels after 24 hrs by RT-PCR method |
J Med Chem 60: 6321-6336 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00585
BindingDB Entry DOI: 10.7270/Q2RB76V7 |
More data for this
Ligand-Target Pair | |
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