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PubMed code 28296398

Compile data set for download or QSAR
Found 73 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/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		pHTemp
°C
Estrogen receptor


(Homo sapiens (Human))		BDBM50169743
PNG
((13S,17S)-13-Methyl-7-[9-(4,4,5,5,5-pentafluoro-pe...)
Show SMILES C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc1cc(O)ccc31 |r|
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
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n/an/a 0.0600n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells assessed as inhibition of insulin-mediated cell proliferation after 6 days by Hoechst 33258 dye-...

J Med Chem 60: 2790-2818 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01468
BindingDB Entry DOI: 10.7270/Q2DB845Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50237304
PNG
(CHEMBL4093325)
Show SMILES CC1(N(CCc2cc(O)ccc12)c1ccc(cc1)C1CC1)c1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C28H27NO3/c1-28(23-9-2-19(3-10-23)4-15-27(31)32)26-14-13-25(30)18-22(26)16-17-29(28)24-11-7-21(8-12-24)20-5-6-20/h2-4,7-15,18,20,30H,5-6,16-17H2,1H3,(H,31,32)/b15-4+
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n/an/a 0.400n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
In vitro binding affinity at human cloned dopamine receptor D2 (short) stably expressed in CHO cells by [3H]spiperone displacement.

J Med Chem 60: 2790-2818 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01468
BindingDB Entry DOI: 10.7270/Q2DB845Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50237322
PNG
(CHEMBL4088736)
Show SMILES CC(C)Cc1ccc(N2CCc3cc(O)ccc3C2(C)c2ccc(\C=C\C(O)=O)cc2)c(F)c1
Show InChI InChI=1S/C29H30FNO3/c1-19(2)16-21-6-12-27(26(30)17-21)31-15-14-22-18-24(32)10-11-25(22)29(31,3)23-8-4-20(5-9-23)7-13-28(33)34/h4-13,17-19,32H,14-16H2,1-3H3,(H,33,34)/b13-7+
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n/an/a 0.400n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells after 18 to 24 hrs by Western blot analysis

J Med Chem 60: 2790-2818 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01468
BindingDB Entry DOI: 10.7270/Q2DB845Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50237317
PNG
(CHEMBL4098286)
Show SMILES CC1(N(CCc2cc(O)ccc12)c1ccc(CC(F)(F)F)cc1)c1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C27H24F3NO3/c1-26(21-7-2-18(3-8-21)6-13-25(33)34)24-12-11-23(32)16-20(24)14-15-31(26)22-9-4-19(5-10-22)17-27(28,29)30/h2-13,16,32H,14-15,17H2,1H3,(H,33,34)/b13-6+
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n/an/a 0.5n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells after 18 to 24 hrs by Western blot analysis

J Med Chem 60: 2790-2818 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01468
BindingDB Entry DOI: 10.7270/Q2DB845Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50237332
PNG
(CHEMBL4078937)
Show SMILES CC1(N(CCc2cc(O)ccc12)c1ccc(CC2CC2)cc1)c1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C29H29NO3/c1-29(24-9-4-20(5-10-24)8-15-28(32)33)27-14-13-26(31)19-23(27)16-17-30(29)25-11-6-22(7-12-25)18-21-2-3-21/h4-15,19,21,31H,2-3,16-18H2,1H3,(H,32,33)/b15-8+
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n/an/a 0.600n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells after 18 to 24 hrs by Western blot analysis

J Med Chem 60: 2790-2818 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01468
BindingDB Entry DOI: 10.7270/Q2DB845Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50237305
PNG
(CHEMBL4072611)
Show SMILES CC1(N(CCc2cc(O)ccc12)c1ccc(cc1)C1CCC1)c1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C29H29NO3/c1-29(24-10-5-20(6-11-24)7-16-28(32)33)27-15-14-26(31)19-23(27)17-18-30(29)25-12-8-22(9-13-25)21-3-2-4-21/h5-16,19,21,31H,2-4,17-18H2,1H3,(H,32,33)/b16-7+
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n/an/a 0.600n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Affinity of compound for Dopamine receptor D2 in rat striatal membrane determined for antagonist state (low affinity state, D2 Low) with [3H]spiperon...

J Med Chem 60: 2790-2818 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01468
BindingDB Entry DOI: 10.7270/Q2DB845Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50237306
PNG
(CHEMBL4076352)
Show SMILES CC(C)Cc1ccc(cc1)N1CCc2cc(O)ccc2C1(C)c1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C29H31NO3/c1-20(2)18-22-6-11-25(12-7-22)30-17-16-23-19-26(31)13-14-27(23)29(30,3)24-9-4-21(5-10-24)8-15-28(32)33/h4-15,19-20,31H,16-18H2,1-3H3,(H,32,33)/b15-8+
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n/an/a 0.800n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells after 18 to 24 hrs by Western blot analysis

J Med Chem 60: 2790-2818 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01468
BindingDB Entry DOI: 10.7270/Q2DB845Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50237302
PNG
(CHEMBL4101697)
Show SMILES CC(C)c1ccc(cc1)N1CCc2cc(O)ccc2C1(C)c1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C28H29NO3/c1-19(2)21-7-11-24(12-8-21)29-17-16-22-18-25(30)13-14-26(22)28(29,3)23-9-4-20(5-10-23)6-15-27(31)32/h4-15,18-19,30H,16-17H2,1-3H3,(H,31,32)/b15-6+
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n/an/a 0.900n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells after 18 to 24 hrs by Western blot analysis

J Med Chem 60: 2790-2818 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01468
BindingDB Entry DOI: 10.7270/Q2DB845Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50169743
PNG
((13S,17S)-13-Methyl-7-[9-(4,4,5,5,5-pentafluoro-pe...)
Show SMILES C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc1cc(O)ccc31 |r|
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
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n/an/a 1n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant Cyclin-dependent kinase 1-cyclin B

J Med Chem 60: 2790-2818 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01468
BindingDB Entry DOI: 10.7270/Q2DB845Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50169743
PNG
((13S,17S)-13-Methyl-7-[9-(4,4,5,5,5-pentafluoro-pe...)
Show SMILES C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc1cc(O)ccc31 |r|
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
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n/an/a 1.20n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells after 18 hrs by Western blot analysis

J Med Chem 60: 2790-2818 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01468
BindingDB Entry DOI: 10.7270/Q2DB845Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50237303
PNG
(CHEMBL4065632)
Show SMILES CCCCc1ccc(cc1)N1CCc2cc(O)ccc2C1(C)c1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C29H31NO3/c1-3-4-5-21-8-13-25(14-9-21)30-19-18-23-20-26(31)15-16-27(23)29(30,2)24-11-6-22(7-12-24)10-17-28(32)33/h6-17,20,31H,3-5,18-19H2,1-2H3,(H,32,33)/b17-10+
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n/an/a 1.40n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells after 18 to 24 hrs by Western blot analysis

J Med Chem 60: 2790-2818 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01468
BindingDB Entry DOI: 10.7270/Q2DB845Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50237302
PNG
(CHEMBL4101697)
Show SMILES CC(C)c1ccc(cc1)N1CCc2cc(O)ccc2C1(C)c1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C28H29NO3/c1-19(2)21-7-11-24(12-8-21)29-17-16-22-18-25(30)13-14-26(22)28(29,3)23-9-4-20(5-10-23)6-15-27(31)32/h4-15,18-19,30H,16-17H2,1-3H3,(H,31,32)/b15-6+
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n/an/a 1.80n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells after 18 hrs by Western blot analysis

J Med Chem 60: 2790-2818 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01468
BindingDB Entry DOI: 10.7270/Q2DB845Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50237302
PNG
(CHEMBL4101697)
Show SMILES CC(C)c1ccc(cc1)N1CCc2cc(O)ccc2C1(C)c1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C28H29NO3/c1-19(2)21-7-11-24(12-8-21)29-17-16-22-18-25(30)13-14-26(22)28(29,3)23-9-4-20(5-10-23)6-15-27(31)32/h4-15,18-19,30H,16-17H2,1-3H3,(H,31,32)/b15-6+
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n/an/a 2.10n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells assessed as inhibition of insulin-mediated cell proliferation after 6 days by Hoechst 33258 dye-...

J Med Chem 60: 2790-2818 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01468
BindingDB Entry DOI: 10.7270/Q2DB845Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM20593
PNG
(2-(4-fluorophenyl)-1-methyl-1-{4-[2-(piperidin-1-y...)
Show SMILES CC1(N(CCc2cc(O)ccc12)c1ccc(F)cc1)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C29H33FN2O2/c1-29(23-5-12-27(13-6-23)34-20-19-31-16-3-2-4-17-31)28-14-11-26(33)21-22(28)15-18-32(29)25-9-7-24(30)8-10-25/h5-14,21,33H,2-4,15-20H2,1H3
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n/an/a 3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at ERalpha in human MCF7 cells assessed as inhibition of estrogen-induced transcription preincubated overnight followed by estrog...

J Med Chem 60: 2790-2818 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01468
BindingDB Entry DOI: 10.7270/Q2DB845Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM20608
PNG
(4-Hydroxytamoxifen | 4-Hydroxytamoxifen (9) | 4-[(...)
Show SMILES CC\C(=C(/c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
Show InChI InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-
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n/an/a 3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at ERalpha in human MCF7 cells assessed as inhibition of estrogen-induced transcription preincubated overnight followed by estrog...

J Med Chem 60: 2790-2818 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01468
BindingDB Entry DOI: 10.7270/Q2DB845Q
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))		BDBM50237320
PNG
(CHEMBL4069539)
Show SMILES CC(C)c1ccc(cc1F)N1CCc2cc(O)ccc2C1(C)c1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C28H28FNO3/c1-18(2)24-11-9-22(17-26(24)29)30-15-14-20-16-23(31)10-12-25(20)28(30,3)21-7-4-19(5-8-21)6-13-27(32)33/h4-13,16-18,31H,14-15H2,1-3H3,(H,32,33)/b13-6+
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n/an/a 3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells after 18 to 24 hrs by Western blot analysis

J Med Chem 60: 2790-2818 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01468
BindingDB Entry DOI: 10.7270/Q2DB845Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50169743
PNG
((13S,17S)-13-Methyl-7-[9-(4,4,5,5,5-pentafluoro-pe...)
Show SMILES C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc1cc(O)ccc31 |r|
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
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n/an/a 3.40n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at ERalpha in human MCF7 cells assessed as inhibition of estrogen-induced transcription preincubated overnight followed by estrog...

J Med Chem 60: 2790-2818 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01468
BindingDB Entry DOI: 10.7270/Q2DB845Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50237329
PNG
(CHEMBL4090556)
Show SMILES CCC(C)c1ccc(cc1)N1CCc2cc(O)ccc2C1(C)c1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C29H31NO3/c1-4-20(2)22-8-12-25(13-9-22)30-18-17-23-19-26(31)14-15-27(23)29(30,3)24-10-5-21(6-11-24)7-16-28(32)33/h5-16,19-20,31H,4,17-18H2,1-3H3,(H,32,33)/b16-7+
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n/an/a 4.60n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells after 18 to 24 hrs by Western blot analysis

J Med Chem 60: 2790-2818 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01468
BindingDB Entry DOI: 10.7270/Q2DB845Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50237328
PNG
(CHEMBL4087804)
Show SMILES CCCCCc1ccc(cc1)N1CCc2cc(O)ccc2C1(C)c1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C30H33NO3/c1-3-4-5-6-22-9-14-26(15-10-22)31-20-19-24-21-27(32)16-17-28(24)30(31,2)25-12-7-23(8-13-25)11-18-29(33)34/h7-18,21,32H,3-6,19-20H2,1-2H3,(H,33,34)/b18-11+
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n/an/a 5.5n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells after 18 to 24 hrs by Western blot analysis

J Med Chem 60: 2790-2818 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01468
BindingDB Entry DOI: 10.7270/Q2DB845Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50237332
PNG
(CHEMBL4078937)
Show SMILES CC1(N(CCc2cc(O)ccc12)c1ccc(CC2CC2)cc1)c1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C29H29NO3/c1-29(24-9-4-20(5-10-24)8-15-28(32)33)27-14-13-26(31)19-23(27)16-17-30(29)25-11-6-22(7-12-25)18-21-2-3-21/h4-15,19,21,31H,2-3,16-18H2,1H3,(H,32,33)/b15-8+
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n/an/a 6.5n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at ERalpha in human MCF7 cells assessed as inhibition of estrogen-induced transcription preincubated overnight followed by estrog...

J Med Chem 60: 2790-2818 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01468
BindingDB Entry DOI: 10.7270/Q2DB845Q
More data for this
Ligand-Target Pair
Estrogen receptor


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



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant Cyclin-dependent kinase 1-cyclin B

J Med Chem 60: 2790-2818 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01468
BindingDB Entry DOI: 10.7270/Q2DB845Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50237322
PNG
(CHEMBL4088736)
Show SMILES CC(C)Cc1ccc(N2CCc3cc(O)ccc3C2(C)c2ccc(\C=C\C(O)=O)cc2)c(F)c1
Show InChI InChI=1S/C29H30FNO3/c1-19(2)16-21-6-12-27(26(30)17-21)31-15-14-22-18-24(32)10-11-25(22)29(31,3)23-8-4-20(5-9-23)7-13-28(33)34/h4-13,17-19,32H,14-16H2,1-3H3,(H,33,34)/b13-7+
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n/an/a 7n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant Cyclin-dependent kinase 1-cyclin B

J Med Chem 60: 2790-2818 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01468
BindingDB Entry DOI: 10.7270/Q2DB845Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50237299
PNG
(CHEMBL4063001)
Show SMILES CC1(N(CCc2cc(O)ccc12)c1ccc(F)cc1)c1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C25H22FNO3/c1-25(19-5-2-17(3-6-19)4-13-24(29)30)23-12-11-22(28)16-18(23)14-15-27(25)21-9-7-20(26)8-10-21/h2-13,16,28H,14-15H2,1H3,(H,29,30)/b13-4+
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n/an/a 7n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells after 18 to 24 hrs by Western blot analysis

J Med Chem 60: 2790-2818 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01468
BindingDB Entry DOI: 10.7270/Q2DB845Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50237306
PNG
(CHEMBL4076352)
Show SMILES CC(C)Cc1ccc(cc1)N1CCc2cc(O)ccc2C1(C)c1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C29H31NO3/c1-20(2)18-22-6-11-25(12-7-22)30-17-16-23-19-26(31)13-14-27(23)29(30,3)24-9-4-21(5-10-24)8-15-28(32)33/h4-15,19-20,31H,16-18H2,1-3H3,(H,32,33)/b15-8+
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n/an/a 11n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at ERalpha in human MCF7 cells assessed as inhibition of estrogen-induced transcription preincubated overnight followed by estrog...

J Med Chem 60: 2790-2818 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01468
BindingDB Entry DOI: 10.7270/Q2DB845Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50237307
PNG
(CHEMBL4087134)
Show SMILES CC(C)c1cccc(c1)N1CCc2cc(O)ccc2C1(C)c1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C28H29NO3/c1-19(2)21-5-4-6-24(17-21)29-16-15-22-18-25(30)12-13-26(22)28(29,3)23-10-7-20(8-11-23)9-14-27(31)32/h4-14,17-19,30H,15-16H2,1-3H3,(H,31,32)/b14-9+
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n/an/a 12n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against Protein-tyrosine phosphatase 1B (PTP1B)

J Med Chem 60: 2790-2818 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01468
BindingDB Entry DOI: 10.7270/Q2DB845Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50237301
PNG
(CHEMBL4083087)
Show SMILES Cc1ccc(cc1F)N1CCc2cc(O)ccc2C1(C)c1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C26H24FNO3/c1-17-3-9-21(16-24(17)27)28-14-13-19-15-22(29)10-11-23(19)26(28,2)20-7-4-18(5-8-20)6-12-25(30)31/h3-12,15-16,29H,13-14H2,1-2H3,(H,30,31)/b12-6+
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n/an/a 15n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells after 18 to 24 hrs by Western blot analysis

J Med Chem 60: 2790-2818 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01468
BindingDB Entry DOI: 10.7270/Q2DB845Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50237319
PNG
(CHEMBL4080245)
Show SMILES CC(C)c1ccc(cn1)N1CCc2cc(O)ccc2C1(C)c1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C27H28N2O3/c1-18(2)25-12-9-22(17-28-25)29-15-14-20-16-23(30)10-11-24(20)27(29,3)21-7-4-19(5-8-21)6-13-26(31)32/h4-13,16-18,30H,14-15H2,1-3H3,(H,31,32)/b13-6+
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n/an/a 15n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells after 18 to 24 hrs by Western blot analysis

J Med Chem 60: 2790-2818 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01468
BindingDB Entry DOI: 10.7270/Q2DB845Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50237303
PNG
(CHEMBL4065632)
Show SMILES CCCCc1ccc(cc1)N1CCc2cc(O)ccc2C1(C)c1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C29H31NO3/c1-3-4-5-21-8-13-25(14-9-21)30-19-18-23-20-26(31)15-16-27(23)29(30,2)24-11-6-22(7-12-24)10-17-28(32)33/h6-17,20,31H,3-5,18-19H2,1-2H3,(H,32,33)/b17-10+
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n/an/a 23n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at ERalpha in human MCF7 cells assessed as inhibition of estrogen-induced transcription preincubated overnight followed by estrog...

J Med Chem 60: 2790-2818 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01468
BindingDB Entry DOI: 10.7270/Q2DB845Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50237335
PNG
(CHEMBL4085416)
Show SMILES CC(C)c1ccc(cc1)N1CCc2cc(O)ccc2[C@]1(C)c1ccc(\C=C\C(O)=O)cc1 |r|
Show InChI InChI=1S/C28H29NO3/c1-19(2)21-7-11-24(12-8-21)29-17-16-22-18-25(30)13-14-26(22)28(29,3)23-9-4-20(5-10-23)6-15-27(31)32/h4-15,18-19,30H,16-17H2,1-3H3,(H,31,32)/b15-6+/t28-/m0/s1
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n/an/a 27n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at ERalpha in human MCF7 cells assessed as inhibition of estrogen-induced transcription preincubated overnight followed by estrog...

J Med Chem 60: 2790-2818 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01468
BindingDB Entry DOI: 10.7270/Q2DB845Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50237317
PNG
(CHEMBL4098286)
Show SMILES CC1(N(CCc2cc(O)ccc12)c1ccc(CC(F)(F)F)cc1)c1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C27H24F3NO3/c1-26(21-7-2-18(3-8-21)6-13-25(33)34)24-12-11-23(32)16-20(24)14-15-31(26)22-9-4-19(5-10-22)17-27(28,29)30/h2-13,16,32H,14-15,17H2,1H3,(H,33,34)/b13-6+
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n/an/a 27n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at ERalpha in human MCF7 cells assessed as inhibition of estrogen-induced transcription preincubated overnight followed by estrog...

J Med Chem 60: 2790-2818 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01468
BindingDB Entry DOI: 10.7270/Q2DB845Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50237302
PNG
(CHEMBL4101697)
Show SMILES CC(C)c1ccc(cc1)N1CCc2cc(O)ccc2C1(C)c1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C28H29NO3/c1-19(2)21-7-11-24(12-8-21)29-17-16-22-18-25(30)13-14-26(22)28(29,3)23-9-4-20(5-10-23)6-15-27(31)32/h4-15,18-19,30H,16-17H2,1-3H3,(H,31,32)/b15-6+
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n/an/a 30n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at ERalpha in human MCF7 cells assessed as inhibition of estrogen-induced transcription preincubated overnight followed by estrog...

J Med Chem 60: 2790-2818 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01468
BindingDB Entry DOI: 10.7270/Q2DB845Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50237327
PNG
(CHEMBL4063838)
Show SMILES CC(C)c1ccc(cc1)N1CCc2cc(O)ccc2[C@@]1(C)c1ccc(\C=C\C(O)=O)cc1 |r|
Show InChI InChI=1S/C28H29NO3/c1-19(2)21-7-11-24(12-8-21)29-17-16-22-18-25(30)13-14-26(22)28(29,3)23-9-4-20(5-10-23)6-15-27(31)32/h4-15,18-19,30H,16-17H2,1-3H3,(H,31,32)/b15-6+/t28-/m1/s1
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n/an/a 34n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant Cyclin-dependent kinase 1-cyclin B

J Med Chem 60: 2790-2818 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01468
BindingDB Entry DOI: 10.7270/Q2DB845Q
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))		BDBM50237309
PNG
(CHEMBL4063616)
Show SMILES CC1(N(CCc2cc(O)ccc12)c1ccccc1)c1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C25H23NO3/c1-25(20-10-7-18(8-11-20)9-14-24(28)29)23-13-12-22(27)17-19(23)15-16-26(25)21-5-3-2-4-6-21/h2-14,17,27H,15-16H2,1H3,(H,28,29)/b14-9+
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n/an/a 35n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells after 18 to 24 hrs by Western blot analysis

J Med Chem 60: 2790-2818 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01468
BindingDB Entry DOI: 10.7270/Q2DB845Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50237304
PNG
(CHEMBL4093325)
Show SMILES CC1(N(CCc2cc(O)ccc12)c1ccc(cc1)C1CC1)c1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C28H27NO3/c1-28(23-9-2-19(3-10-23)4-15-27(31)32)26-14-13-25(30)18-22(26)16-17-29(28)24-11-7-21(8-12-24)20-5-6-20/h2-4,7-15,18,20,30H,5-6,16-17H2,1H3,(H,31,32)/b15-4+
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n/an/a 39n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at ERalpha in human MCF7 cells assessed as inhibition of estrogen-induced transcription preincubated overnight followed by estrog...

J Med Chem 60: 2790-2818 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01468
BindingDB Entry DOI: 10.7270/Q2DB845Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50237336
PNG
(CHEMBL4104400)
Show SMILES CC1(N(CCc2cc(O)ccc12)c1ccc(F)cc1)c1ccc(\C=C\c2nnc(CO)o2)cc1
Show InChI InChI=1S/C27H24FN3O3/c1-27(20-5-2-18(3-6-20)4-13-25-29-30-26(17-32)34-25)24-12-11-23(33)16-19(24)14-15-31(27)22-9-7-21(28)8-10-22/h2-13,16,32-33H,14-15,17H2,1H3/b13-4+
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n/an/a 43n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at ERalpha in human MCF7 cells assessed as inhibition of estrogen-induced transcription preincubated overnight followed by estrog...

J Med Chem 60: 2790-2818 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01468
BindingDB Entry DOI: 10.7270/Q2DB845Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50237316
PNG
(CHEMBL4093373)
Show SMILES CC1(N(CCc2cc(O)ccc12)c1ccc(F)cc1)c1ccc(\C=C\C(=O)NCCC(F)(F)F)cc1
Show InChI InChI=1S/C28H26F4N2O2/c1-27(21-5-2-19(3-6-21)4-13-26(36)33-16-15-28(30,31)32)25-12-11-24(35)18-20(25)14-17-34(27)23-9-7-22(29)8-10-23/h2-13,18,35H,14-17H2,1H3,(H,33,36)/b13-4+
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n/an/a 46n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at ERalpha in human MCF7 cells assessed as inhibition of estrogen-induced transcription preincubated overnight followed by estrog...

J Med Chem 60: 2790-2818 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01468
BindingDB Entry DOI: 10.7270/Q2DB845Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50237305
PNG
(CHEMBL4072611)
Show SMILES CC1(N(CCc2cc(O)ccc12)c1ccc(cc1)C1CCC1)c1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C29H29NO3/c1-29(24-10-5-20(6-11-24)7-16-28(32)33)27-15-14-26(31)19-23(27)17-18-30(29)25-12-8-22(9-13-25)21-3-2-4-21/h5-16,19,21,31H,2-4,17-18H2,1H3,(H,32,33)/b16-7+
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n/an/a 53n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at ERalpha in human MCF7 cells assessed as inhibition of estrogen-induced transcription preincubated overnight followed by estrog...

J Med Chem 60: 2790-2818 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01468
BindingDB Entry DOI: 10.7270/Q2DB845Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50237328
PNG
(CHEMBL4087804)
Show SMILES CCCCCc1ccc(cc1)N1CCc2cc(O)ccc2C1(C)c1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C30H33NO3/c1-3-4-5-6-22-9-14-26(15-10-22)31-20-19-24-21-27(32)16-17-28(24)30(31,2)25-12-7-23(8-13-25)11-18-29(33)34/h7-18,21,32H,3-6,19-20H2,1-2H3,(H,33,34)/b18-11+
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n/an/a 55n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at ERalpha in human MCF7 cells assessed as inhibition of estrogen-induced transcription preincubated overnight followed by estrog...

J Med Chem 60: 2790-2818 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01468
BindingDB Entry DOI: 10.7270/Q2DB845Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50237318
PNG
(CHEMBL4103564)
Show SMILES CC1(N(CCc2cc(O)ccc12)c1ccc(F)cc1)c1ccc(\C=C\c2cnc[nH]2)cc1
Show InChI InChI=1S/C27H24FN3O/c1-27(21-5-2-19(3-6-21)4-9-23-17-29-18-30-23)26-13-12-25(32)16-20(26)14-15-31(27)24-10-7-22(28)8-11-24/h2-13,16-18,32H,14-15H2,1H3,(H,29,30)/b9-4+
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n/an/a 55n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant Cyclin-dependent kinase 1-cyclin B

J Med Chem 60: 2790-2818 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01468
BindingDB Entry DOI: 10.7270/Q2DB845Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50237310
PNG
(CHEMBL4086181)
Show SMILES CCCc1nnc(\C=C\c2ccc(cc2)C2(C)N(CCc3cc(O)ccc23)c2ccc(F)cc2)o1
Show InChI InChI=1S/C29H28FN3O2/c1-3-4-27-31-32-28(35-27)16-7-20-5-8-22(9-6-20)29(2)26-15-14-25(34)19-21(26)17-18-33(29)24-12-10-23(30)11-13-24/h5-16,19,34H,3-4,17-18H2,1-2H3/b16-7+
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n/an/a 56n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Binding affinity at human ORL1 receptor was determined by using [125I]nociceptin radioligand in Chinese hamster ovary (CHO) cell membranes at a conce...

J Med Chem 60: 2790-2818 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01468
BindingDB Entry DOI: 10.7270/Q2DB845Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50237314
PNG
(CHEMBL4070586)
Show SMILES Cn1cncc1\C=C\c1ccc(cc1)C1(C)N(CCc2cc(O)ccc12)c1ccc(F)cc1
Show InChI InChI=1S/C28H26FN3O/c1-28(22-6-3-20(4-7-22)5-10-25-18-30-19-31(25)2)27-14-13-26(33)17-21(27)15-16-32(28)24-11-8-23(29)9-12-24/h3-14,17-19,33H,15-16H2,1-2H3/b10-5+
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n/an/a 57n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at ERalpha in human MCF7 cells assessed as inhibition of estrogen-induced transcription preincubated overnight followed by estrog...

J Med Chem 60: 2790-2818 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01468
BindingDB Entry DOI: 10.7270/Q2DB845Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50237334
PNG
(CHEMBL4101848)
Show SMILES CC(C)c1ccc(cc1)N1CCc2cc(O)ccc2[C@@]1(C(F)F)c1ccc(\C=C\C(O)=O)cc1 |r|
Show InChI InChI=1S/C28H27F2NO3/c1-18(2)20-6-10-23(11-7-20)31-16-15-21-17-24(32)12-13-25(21)28(31,27(29)30)22-8-3-19(4-9-22)5-14-26(33)34/h3-14,17-18,27,32H,15-16H2,1-2H3,(H,33,34)/b14-5+/t28-/m1/s1
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n/an/a 77n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at ERalpha in human MCF7 cells assessed as inhibition of estrogen-induced transcription preincubated overnight followed by estrog...

J Med Chem 60: 2790-2818 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01468
BindingDB Entry DOI: 10.7270/Q2DB845Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50237320
PNG
(CHEMBL4069539)
Show SMILES CC(C)c1ccc(cc1F)N1CCc2cc(O)ccc2C1(C)c1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C28H28FNO3/c1-18(2)24-11-9-22(17-26(24)29)30-15-14-20-16-23(31)10-12-25(20)28(30,3)21-7-4-19(5-8-21)6-13-27(32)33/h4-13,16-18,31H,14-15H2,1-3H3,(H,32,33)/b13-6+
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n/an/a 108n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant Cyclin-dependent kinase 1-cyclin B

J Med Chem 60: 2790-2818 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01468
BindingDB Entry DOI: 10.7270/Q2DB845Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50237325
PNG
(CHEMBL4091477)
Show SMILES CC(C)c1ccc(cc1)N1CCc2cc(O)ccc2C1(C(F)F)c1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C28H27F2NO3/c1-18(2)20-6-10-23(11-7-20)31-16-15-21-17-24(32)12-13-25(21)28(31,27(29)30)22-8-3-19(4-9-22)5-14-26(33)34/h3-14,17-18,27,32H,15-16H2,1-2H3,(H,33,34)/b14-5+
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n/an/a 110n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant Cyclin-dependent kinase 1-cyclin B

J Med Chem 60: 2790-2818 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01468
BindingDB Entry DOI: 10.7270/Q2DB845Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50237301
PNG
(CHEMBL4083087)
Show SMILES Cc1ccc(cc1F)N1CCc2cc(O)ccc2C1(C)c1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C26H24FNO3/c1-17-3-9-21(16-24(17)27)28-14-13-19-15-22(29)10-11-23(19)26(28,2)20-7-4-18(5-8-20)6-12-25(30)31/h3-12,15-16,29H,13-14H2,1-2H3,(H,30,31)/b12-6+
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n/an/a 111n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at ERalpha in human MCF7 cells assessed as inhibition of estrogen-induced transcription preincubated overnight followed by estrog...

J Med Chem 60: 2790-2818 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01468
BindingDB Entry DOI: 10.7270/Q2DB845Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50237329
PNG
(CHEMBL4090556)
Show SMILES CCC(C)c1ccc(cc1)N1CCc2cc(O)ccc2C1(C)c1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C29H31NO3/c1-4-20(2)22-8-12-25(13-9-22)30-18-17-23-19-26(31)14-15-27(23)29(30,3)24-10-5-21(6-11-24)7-16-28(32)33/h5-16,19-20,31H,4,17-18H2,1-3H3,(H,32,33)/b16-7+
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n/an/a 112n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at ERalpha in human MCF7 cells assessed as inhibition of estrogen-induced transcription preincubated overnight followed by estrog...

J Med Chem 60: 2790-2818 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01468
BindingDB Entry DOI: 10.7270/Q2DB845Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50237312
PNG
(CHEMBL4073264)
Show SMILES Cn1nnc(\C=C\c2ccc(cc2)C2(C)N(CCc3cc(O)ccc23)c2ccc(F)cc2)n1
Show InChI InChI=1S/C26H24FN5O/c1-26(20-6-3-18(4-7-20)5-14-25-28-30-31(2)29-25)24-13-12-23(33)17-19(24)15-16-32(26)22-10-8-21(27)9-11-22/h3-14,17,33H,15-16H2,1-2H3/b14-5+
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n/an/a 113n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at ERalpha in human MCF7 cells assessed as inhibition of estrogen-induced transcription preincubated overnight followed by estrog...

J Med Chem 60: 2790-2818 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01468
BindingDB Entry DOI: 10.7270/Q2DB845Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50237311
PNG
(CHEMBL4064677)
Show SMILES Cc1nnc(\C=C\c2ccc(cc2)C2(C)N(CCc3cc(O)ccc23)c2ccc(F)cc2)o1
Show InChI InChI=1S/C27H24FN3O2/c1-18-29-30-26(33-18)14-5-19-3-6-21(7-4-19)27(2)25-13-12-24(32)17-20(25)15-16-31(27)23-10-8-22(28)9-11-23/h3-14,17,32H,15-16H2,1-2H3/b14-5+
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n/an/a 113n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at ERalpha in human MCF7 cells assessed as inhibition of estrogen-induced transcription preincubated overnight followed by estrog...

J Med Chem 60: 2790-2818 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01468
BindingDB Entry DOI: 10.7270/Q2DB845Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50237315
PNG
(CHEMBL4090876)
Show SMILES CC1(N(CCc2cc(O)ccc12)c1ccc(cc1)C(F)(F)F)c1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C26H22F3NO3/c1-25(19-5-2-17(3-6-19)4-13-24(32)33)23-12-11-22(31)16-18(23)14-15-30(25)21-9-7-20(8-10-21)26(27,28)29/h2-13,16,31H,14-15H2,1H3,(H,32,33)/b13-4+
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n/an/a 119n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at ERalpha in human MCF7 cells assessed as inhibition of estrogen-induced transcription preincubated overnight followed by estrog...

J Med Chem 60: 2790-2818 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01468
BindingDB Entry DOI: 10.7270/Q2DB845Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50237330
PNG
(CHEMBL4101120)
Show SMILES CNC(=O)\C=C\c1ccc(cc1)C1(C)N(CCc2cc(O)ccc12)c1ccc(F)cc1
Show InChI InChI=1S/C26H25FN2O2/c1-26(20-6-3-18(4-7-20)5-14-25(31)28-2)24-13-12-23(30)17-19(24)15-16-29(26)22-10-8-21(27)9-11-22/h3-14,17,30H,15-16H2,1-2H3,(H,28,31)/b14-5+
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n/an/a 120n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at ERalpha in human MCF7 cells assessed as inhibition of estrogen-induced transcription preincubated overnight followed by estrog...

J Med Chem 60: 2790-2818 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01468
BindingDB Entry DOI: 10.7270/Q2DB845Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50237323
PNG
(CHEMBL4088122)
Show SMILES CC(C)c1ccc(cc1)N1CCc2cc(O)ccc2[C@]1(c1ccc(\C=C\C(O)=O)cc1)C(F)(F)F |r|
Show InChI InChI=1S/C28H26F3NO3/c1-18(2)20-6-10-23(11-7-20)32-16-15-21-17-24(33)12-13-25(21)27(32,28(29,30)31)22-8-3-19(4-9-22)5-14-26(34)35/h3-14,17-18,33H,15-16H2,1-2H3,(H,34,35)/b14-5+/t27-/m1/s1
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n/an/a 125n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant Cyclin-dependent kinase 1-cyclin B

J Med Chem 60: 2790-2818 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01468
BindingDB Entry DOI: 10.7270/Q2DB845Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50237333
PNG
(CHEMBL4061770)
Show SMILES CC(C)c1ccc(cc1)N1CCc2cc(O)ccc2C1(c1ccc(\C=C\C(O)=O)cc1)C(F)(F)F
Show InChI InChI=1S/C28H26F3NO3/c1-18(2)20-6-10-23(11-7-20)32-16-15-21-17-24(33)12-13-25(21)27(32,28(29,30)31)22-8-3-19(4-9-22)5-14-26(34)35/h3-14,17-18,33H,15-16H2,1-2H3,(H,34,35)/b14-5+
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n/an/a 139n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at ERalpha in human MCF7 cells assessed as inhibition of estrogen-induced transcription preincubated overnight followed by estrog...

J Med Chem 60: 2790-2818 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01468
BindingDB Entry DOI: 10.7270/Q2DB845Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50237299
PNG
(CHEMBL4063001)
Show SMILES CC1(N(CCc2cc(O)ccc12)c1ccc(F)cc1)c1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C25H22FNO3/c1-25(19-5-2-17(3-6-19)4-13-24(29)30)23-12-11-22(28)16-18(23)14-15-27(25)21-9-7-20(26)8-10-21/h2-13,16,28H,14-15H2,1H3,(H,29,30)/b13-4+
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n/an/a 202n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at ERalpha in human MCF7 cells assessed as inhibition of estrogen-induced transcription preincubated overnight followed by estrog...

J Med Chem 60: 2790-2818 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01468
BindingDB Entry DOI: 10.7270/Q2DB845Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50237331
PNG
(CHEMBL4076649)
Show SMILES Cc1ccc(cc1)N1CCc2cc(O)ccc2C1(C)c1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C26H25NO3/c1-18-3-10-22(11-4-18)27-16-15-20-17-23(28)12-13-24(20)26(27,2)21-8-5-19(6-9-21)7-14-25(29)30/h3-14,17,28H,15-16H2,1-2H3,(H,29,30)/b14-7+
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n/an/a 207n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at ERalpha in human MCF7 cells assessed as inhibition of estrogen-induced transcription preincubated overnight followed by estrog...

J Med Chem 60: 2790-2818 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01468
BindingDB Entry DOI: 10.7270/Q2DB845Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50237298
PNG
(CHEMBL4074375)
Show SMILES CC1(N(CCc2cc(O)ccc12)c1ccc(F)cc1)c1ccc(CCC(O)=O)cc1
Show InChI InChI=1S/C25H24FNO3/c1-25(19-5-2-17(3-6-19)4-13-24(29)30)23-12-11-22(28)16-18(23)14-15-27(25)21-9-7-20(26)8-10-21/h2-3,5-12,16,28H,4,13-15H2,1H3,(H,29,30)
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n/an/a 219n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at ERalpha in human MCF7 cells assessed as inhibition of estrogen-induced transcription preincubated overnight followed by estrog...

J Med Chem 60: 2790-2818 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01468
BindingDB Entry DOI: 10.7270/Q2DB845Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50084948
PNG
(CHEMBL195515 | GW7604)
Show SMILES CC\C(=C(/c1ccc(O)cc1)c1ccc(\C=C\C(O)=O)cc1)c1ccccc1
Show InChI InChI=1S/C25H22O3/c1-2-23(19-6-4-3-5-7-19)25(21-13-15-22(26)16-14-21)20-11-8-18(9-12-20)10-17-24(27)28/h3-17,26H,2H2,1H3,(H,27,28)/b17-10+,25-23+
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n/an/a 242n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at ERalpha in human MCF7 cells assessed as inhibition of estrogen-induced transcription preincubated overnight followed by estrog...

J Med Chem 60: 2790-2818 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01468
BindingDB Entry DOI: 10.7270/Q2DB845Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50237321
PNG
(CHEMBL4066683)
Show SMILES CC(C)c1ccc(N2CCc3cc(O)ccc3C2(C)c2ccc(\C=C\C(O)=O)cc2)c(F)c1
Show InChI InChI=1S/C28H28FNO3/c1-18(2)20-7-12-26(25(29)17-20)30-15-14-21-16-23(31)10-11-24(21)28(30,3)22-8-4-19(5-9-22)6-13-27(32)33/h4-13,16-18,31H,14-15H2,1-3H3,(H,32,33)/b13-6+
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n/an/a 262n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant Cyclin-dependent kinase 1-cyclin B

J Med Chem 60: 2790-2818 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01468
BindingDB Entry DOI: 10.7270/Q2DB845Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50041611
PNG
((2E)-3-{4-[(1E)-1,2-DIPHENYLBUT-1-ENYL]PHENYL}ACRY...)
Show SMILES CC\C(=C(/c1ccccc1)c1ccc(\C=C\C(O)=O)cc1)c1ccccc1
Show InChI InChI=1S/C25H22O2/c1-2-23(20-9-5-3-6-10-20)25(21-11-7-4-8-12-21)22-16-13-19(14-17-22)15-18-24(26)27/h3-18H,2H2,1H3,(H,26,27)/b18-15+,25-23-
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n/an/a 264n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant Cyclin-dependent kinase 1-cyclin B

J Med Chem 60: 2790-2818 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01468
BindingDB Entry DOI: 10.7270/Q2DB845Q
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))		BDBM50237300
PNG
(CHEMBL4062941)
Show SMILES CC(C)(C)c1ccc(cc1)N1CCc2cc(O)ccc2C1(C)c1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C29H31NO3/c1-28(2,3)22-10-12-24(13-11-22)30-18-17-21-19-25(31)14-15-26(21)29(30,4)23-8-5-20(6-9-23)7-16-27(32)33/h5-16,19,31H,17-18H2,1-4H3,(H,32,33)/b16-7+
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n/an/a 302n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at ERalpha in human MCF7 cells assessed as inhibition of estrogen-induced transcription preincubated overnight followed by estrog...

J Med Chem 60: 2790-2818 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01468
BindingDB Entry DOI: 10.7270/Q2DB845Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50237309
PNG
(CHEMBL4063616)
Show SMILES CC1(N(CCc2cc(O)ccc12)c1ccccc1)c1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C25H23NO3/c1-25(20-10-7-18(8-11-20)9-14-24(28)29)23-13-12-22(27)17-19(23)15-16-26(25)21-5-3-2-4-6-21/h2-14,17,27H,15-16H2,1H3,(H,28,29)/b14-9+
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n/an/a 366n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at ERalpha in human MCF7 cells assessed as inhibition of estrogen-induced transcription preincubated overnight followed by estrog...

J Med Chem 60: 2790-2818 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01468
BindingDB Entry DOI: 10.7270/Q2DB845Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50237321
PNG
(CHEMBL4066683)
Show SMILES CC(C)c1ccc(N2CCc3cc(O)ccc3C2(C)c2ccc(\C=C\C(O)=O)cc2)c(F)c1
Show InChI InChI=1S/C28H28FNO3/c1-18(2)20-7-12-26(25(29)17-20)30-15-14-21-16-23(31)10-11-24(21)28(30,3)22-8-4-19(5-9-22)6-13-27(32)33/h4-13,16-18,31H,14-15H2,1-3H3,(H,32,33)/b13-6+
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n/an/a 374n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells after 18 to 24 hrs by Western blot analysis

J Med Chem 60: 2790-2818 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01468
BindingDB Entry DOI: 10.7270/Q2DB845Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50237307
PNG
(CHEMBL4087134)
Show SMILES CC(C)c1cccc(c1)N1CCc2cc(O)ccc2C1(C)c1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C28H29NO3/c1-19(2)21-5-4-6-24(17-21)29-16-15-22-18-25(30)12-13-26(22)28(29,3)23-10-7-20(8-11-23)9-14-27(31)32/h4-14,17-19,30H,15-16H2,1-3H3,(H,31,32)/b14-9+
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n/an/a 466n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at ERalpha in human MCF7 cells assessed as inhibition of estrogen-induced transcription preincubated overnight followed by estrog...

J Med Chem 60: 2790-2818 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01468
BindingDB Entry DOI: 10.7270/Q2DB845Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50237337
PNG
(CHEMBL4100053)
Show SMILES CC1(N(CCc2cc(O)ccc12)c1cccc(F)c1)c1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C25H22FNO3/c1-25(19-8-5-17(6-9-19)7-12-24(29)30)23-11-10-22(28)15-18(23)13-14-27(25)21-4-2-3-20(26)16-21/h2-12,15-16,28H,13-14H2,1H3,(H,29,30)/b12-7+
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n/an/a 505n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
In vitro binding affinity at human cloned dopamine receptor D2 (long) stably expressed in CHO cells by [3H]-Spiperone displacement.

J Med Chem 60: 2790-2818 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01468
BindingDB Entry DOI: 10.7270/Q2DB845Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50237313
PNG
(CHEMBL4099931)
Show SMILES CC1(N(CCc2cc(O)ccc12)c1ccc(F)cc1)c1ccc(\C=C\c2nn[nH]n2)cc1
Show InChI InChI=1S/C25H22FN5O/c1-25(19-5-2-17(3-6-19)4-13-24-27-29-30-28-24)23-12-11-22(32)16-18(23)14-15-31(25)21-9-7-20(26)8-10-21/h2-13,16,32H,14-15H2,1H3,(H,27,28,29,30)/b13-4+
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n/an/a 1.03E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at ERalpha in human MCF7 cells assessed as inhibition of estrogen-induced transcription preincubated overnight followed by estrog...

J Med Chem 60: 2790-2818 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01468
BindingDB Entry DOI: 10.7270/Q2DB845Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50237324
PNG
(CHEMBL4075777)
Show SMILES CC(C)c1ccc(cc1)N1CCc2cc(O)ccc2[C@@]1(c1ccc(\C=C\C(O)=O)cc1)C(F)(F)F |r|
Show InChI InChI=1S/C28H26F3NO3/c1-18(2)20-6-10-23(11-7-20)32-16-15-21-17-24(33)12-13-25(21)27(32,28(29,30)31)22-8-3-19(4-9-22)5-14-26(34)35/h3-14,17-18,33H,15-16H2,1-2H3,(H,34,35)/b14-5+/t27-/m0/s1
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n/an/a 1.14E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant Cyclin-dependent kinase 1-cyclin B

J Med Chem 60: 2790-2818 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01468
BindingDB Entry DOI: 10.7270/Q2DB845Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50237319
PNG
(CHEMBL4080245)
Show SMILES CC(C)c1ccc(cn1)N1CCc2cc(O)ccc2C1(C)c1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C27H28N2O3/c1-18(2)25-12-9-22(17-28-25)29-15-14-20-16-23(30)10-11-24(20)27(29,3)21-7-4-19(5-8-21)6-13-26(31)32/h4-13,16-18,30H,14-15H2,1-3H3,(H,31,32)/b13-6+
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n/an/a 1.16E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant Cyclin-dependent kinase 1-cyclin B

J Med Chem 60: 2790-2818 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01468
BindingDB Entry DOI: 10.7270/Q2DB845Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50237297
PNG
(CHEMBL4065761)
Show SMILES CC1(N(CCc2cc(O)ccc12)c1ccc(F)cc1)c1ccc(\C=C\C(=O)NCC(F)F)cc1
Show InChI InChI=1S/C27H25F3N2O2/c1-27(20-5-2-18(3-6-20)4-13-26(34)31-17-25(29)30)24-12-11-23(33)16-19(24)14-15-32(27)22-9-7-21(28)8-10-22/h2-13,16,25,33H,14-15,17H2,1H3,(H,31,34)/b13-4+
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n/an/a 1.17E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Binding affinity at human opioid receptor mu 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.12...

J Med Chem 60: 2790-2818 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01468
BindingDB Entry DOI: 10.7270/Q2DB845Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50237338
PNG
(CHEMBL4077512)
Show SMILES Cn1nnnc1\C=C\c1ccc(cc1)C1(C)N(CCc2cc(O)ccc12)c1ccc(F)cc1
Show InChI InChI=1S/C26H24FN5O/c1-26(20-6-3-18(4-7-20)5-14-25-28-29-30-31(25)2)24-13-12-23(33)17-19(24)15-16-32(26)22-10-8-21(27)9-11-22/h3-14,17,33H,15-16H2,1-2H3/b14-5+
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n/an/a 1.41E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at ERalpha in human MCF7 cells assessed as inhibition of estrogen-induced transcription preincubated overnight followed by estrog...

J Med Chem 60: 2790-2818 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01468
BindingDB Entry DOI: 10.7270/Q2DB845Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM20607
PNG
((2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethy...)
Show SMILES CC\C(=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
Show InChI InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-
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n/an/a 1.61E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at ERalpha in human MCF7 cells assessed as inhibition of estrogen-induced transcription preincubated overnight followed by estrog...

J Med Chem 60: 2790-2818 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01468
BindingDB Entry DOI: 10.7270/Q2DB845Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50237339
PNG
(CHEMBL4085634)
Show SMILES Cn1cnc(\C=C\c2ccc(cc2)C2(C)N(CCc3cc(O)ccc23)c2ccc(F)cc2)c1
Show InChI InChI=1S/C28H26FN3O/c1-28(22-6-3-20(4-7-22)5-10-24-18-31(2)19-30-24)27-14-13-26(33)17-21(27)15-16-32(28)25-11-8-23(29)9-12-25/h3-14,17-19,33H,15-16H2,1-2H3/b10-5+
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n/an/a 2.56E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at ERalpha in human MCF7 cells assessed as inhibition of estrogen-induced transcription preincubated overnight followed by estrog...

J Med Chem 60: 2790-2818 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01468
BindingDB Entry DOI: 10.7270/Q2DB845Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50237308
PNG
(CHEMBL4081295)
Show SMILES CC(C)c1ccccc1N1CCc2cc(O)ccc2C1(C)c1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C28H29NO3/c1-19(2)24-6-4-5-7-26(24)29-17-16-21-18-23(30)13-14-25(21)28(29,3)22-11-8-20(9-12-22)10-15-27(31)32/h4-15,18-19,30H,16-17H2,1-3H3,(H,31,32)/b15-10+
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n/an/a 1.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at ERalpha in human MCF7 cells assessed as inhibition of estrogen-induced transcription preincubated overnight followed by estrog...

J Med Chem 60: 2790-2818 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01468
BindingDB Entry DOI: 10.7270/Q2DB845Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50041611
PNG
((2E)-3-{4-[(1E)-1,2-DIPHENYLBUT-1-ENYL]PHENYL}ACRY...)
Show SMILES CC\C(=C(/c1ccccc1)c1ccc(\C=C\C(O)=O)cc1)c1ccccc1
Show InChI InChI=1S/C25H22O2/c1-2-23(20-9-5-3-6-10-20)25(21-11-7-4-8-12-21)22-16-13-19(14-17-22)15-18-24(26)27/h3-18H,2H2,1H3,(H,26,27)/b18-15+,25-23-
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n/an/a 1.28E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at ERalpha in human MCF7 cells assessed as inhibition of estrogen-induced transcription preincubated overnight followed by estrog...

J Med Chem 60: 2790-2818 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01468
BindingDB Entry DOI: 10.7270/Q2DB845Q
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))		BDBM50237326
PNG
(CHEMBL4075184)
Show SMILES CC(C)c1ccc(cc1)N1CCc2cc(O)ccc2[C@]1(C(F)F)c1ccc(\C=C\C(O)=O)cc1 |r|
Show InChI InChI=1S/C28H27F2NO3/c1-18(2)20-6-10-23(11-7-20)31-16-15-21-17-24(32)12-13-25(21)28(31,27(29)30)22-8-3-19(4-9-22)5-14-26(33)34/h3-14,17-18,27,32H,15-16H2,1-2H3,(H,33,34)/b14-5+/t28-/m0/s1
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n/an/a 3.75E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant Cyclin-dependent kinase 1-cyclin B

J Med Chem 60: 2790-2818 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01468
BindingDB Entry DOI: 10.7270/Q2DB845Q
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%