Bioactivity Information

Brief Information of the Compound and Protein

Compound Name

Compound Info

(13S,17S)-13-Methyl-7-[9-(4,4,5,5,5-pentafluoro-pentane-1-sulfinyl)-nonyl]-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

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PubChem ID

CID: 104741

SID: 14911923

Canonical 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 Show/Hide
Compound Formula	C32H47F5O3S

Compound Structure

Protein Name

Protein Info

Estrogen receptor

Protein Classification

Transcription factor

Nuclear receptor

Nuclear hormone receptor subfamily 3

Nuclear hormone receptor subfamily 3 group A

Nuclear hormone receptor subfamily 3 group A member 1

Uniprot ID

P03372

Gene Name

ESR1

Table of Molecular Bioactivities Related to the Compound and Protein

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000053	COS-7 Cell Line Info	Chlorocebus aethiops (Green monkey)	1
1	IC50 = 4 nM	TI LI LO TS
CL000006	HEK293 Cell Line Info	Homo sapiens (Human)	3
1	EC50 = 1.4 nM	TI LI LO TS
2	IC50 = 0.78 nM	TI LI LO TS
3	Kd = 4.69 nM	TI LI LO TS
CL001042	HEK293/Gal4 Cell Line Info	Homo sapiens (Human)	1
1	IC50 = 1 nM	TI LI LO TS
CL000083	MCF-7 Cell Line Info	Homo sapiens (Human)	12
1	Activity = 0.1 nM	TI LI LO TS
2	EC50 = 0.4 nM	TI LI LO TS
3	IC50 = 0.06 nM	TI LI LO TS
4	IC50 = 0.0631 nM	TI LI LO TS
5	IC50 = 0.3 nM	TI LI LO TS
6	IC50 = 0.32 nM	TI LI LO TS
7	IC50 = 0.47 nM	TI LI LO TS
8	IC50 = 1 nM	TI LI LO TS
9	IC50 = 1.2 nM	TI LI LO TS
10	IC50 = 3.4 nM	TI LI LO TS
11	IC50 = 3.8 nM	TI LI LO TS
12	IC50 = 5.012 nM	TI LI LO TS
CL000916	MCF7:WS8 Cell Line Info	Homo sapiens (Human)	1
1	IC50 = 1.585 nM	TI LI LO TS
CL000078	T-47D Cell Line Info	Homo sapiens (Human)	2
1	IC50 = 0.25 nM	TI LI LO TS
2	IC50 = 0.84 nM	TI LI LO TS

Biochemical Assays

1	IC50 = 0.8128 nM
2	IC50 = 2.85 nM
3	IC50 = 3 nM
4	IC50 = 4.9 nM
5	IC50 = 6 nM
6	IC50 = 24 nM
7	IC50 = 88.5 nM
8	Ki = 1.04 nM

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About MolBiC

Correspondence

Prof. Feng ZHU

Prof. Leo, Lianyi Han