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BDBM50503111 CHEMBL4528514

SMILES: C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(C)(C)F)c1c(F)cc(OCCN2CC(CF)C2)cc1F

InChI Key: InChIKey=YENNSFZGAPUOQB-XGCWNURASA-N

Data: 3 IC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB:
Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50503111   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Estrogen receptor


(Homo sapiens (Human))
BDBM50503111
PNG
(CHEMBL4528514)
Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(C)(C)F)c1c(F)cc(OCCN2CC(CF)C2)cc1F
Show InChI InChI=1S/C28H33F4N3O/c1-17-10-21-20-6-4-5-7-24(20)33-26(21)27(35(17)16-28(2,3)32)25-22(30)11-19(12-23(25)31)36-9-8-34-14-18(13-29)15-34/h4-7,11-12,17-18,27,33H,8-10,13-16H2,1-3H3/t17-,27-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of fluorescent labelled fluormone ES2 from human recombinant GST tagged ER alpha LBD ( 282 to 595 residues) expressed in baculovirus inf...


ACS Med Chem Lett 10: 1492-1497 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00370
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50503111
PNG
(CHEMBL4528514)
Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(C)(C)F)c1c(F)cc(OCCN2CC(CF)C2)cc1F
Show InChI InChI=1S/C28H33F4N3O/c1-17-10-21-20-6-4-5-7-24(20)33-26(21)27(35(17)16-28(2,3)32)25-22(30)11-19(12-23(25)31)36-9-8-34-14-18(13-29)15-34/h4-7,11-12,17-18,27,33H,8-10,13-16H2,1-3H3/t17-,27-/m1/s1
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n/an/a 0.190n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells after 4 hrs by FITC/Hoechst staining based immunofluorescence imaging analysis


ACS Med Chem Lett 11: 1342-1347 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00224
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50503111
PNG
(CHEMBL4528514)
Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(C)(C)F)c1c(F)cc(OCCN2CC(CF)C2)cc1F
Show InChI InChI=1S/C28H33F4N3O/c1-17-10-21-20-6-4-5-7-24(20)33-26(21)27(35(17)16-28(2,3)32)25-22(30)11-19(12-23(25)31)36-9-8-34-14-18(13-29)15-34/h4-7,11-12,17-18,27,33H,8-10,13-16H2,1-3H3/t17-,27-/m1/s1
PDB

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PC cid
PC sid
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PDB
Article
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n/an/a 0.0794n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells assessed as downregulation of ER alpha receptor expression measured after 18 to 22 hrs by immuno...


ACS Med Chem Lett 10: 1492-1497 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00370
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)