UCSF

ZINC03926298

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 20th, 2005 41 No

Popular Name: Fulvestrant Fulvestrant

Find On: PubMed — Wikipedia — Google

CAS Number: 129453-61-8

Other Names:

(7alpha,17beta)-7-{9-[(4,4,5,5,5-pentafluoropentyl)sulfinyl]nonyl}estra-1,3,5(10)-triene-3,17-diol

(7R,13S,17S)-13-methyl-7-(9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl)-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

(7R,8R,9S,13S,14S,17S)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

(7R,8S,9S,13S,14S,17S)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl) nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

estr-

estrant

129453-61-8

129453-61-8; D01161; Faslodex (TN); Fulvestrant (JAN/USAN/INN)

7-(9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl)estra-1,3,5(10)-triene-3,17-diol

7alpha-(9-((4,4,5,5,5,-Pentafluoropentyl)sulfinyl)nonyl)estra-1,3,5(10)-triene-3,17beta-diol

7alpha-(9-((4,4,5,5,5,-Pentafluoropentyl)sulfinyl)nonyl)estra-1,3,5(10)-triene-3,17beta-diol; 7alpha-(9-((4,4,5,5,5-Pentafluoropentyl)sulfinyl)nonyl)estra-1,3,5(10)-triene-3,17beta-diol; C32H47F5O3S; Estra-1,3,5(10)-triene-3,17-diol, 7-(9-((4,4,5,5,5-pent

7alpha-(9-((4,4,5,5,5-Pentafluoropentyl)sulfinyl)nonyl)estra-1,3,5(10)-triene-3,17beta-diol

7alpha-[9[(4,4,5,5,5-Pentafluropentyl)sulfinyl]nonyl]-estra-1,3,5(10)-triene-3, 17 beta diol

AC-4693

AC1L2XEN

AstraZeneca brand of fulvestrant

BIDD:ER0348

BIDD:PXR0136

C070081

C32H47F5O3S

CCRIS 8741

CHEBI:404798

CHEMBL1358

CID104741

CRF-R2 antagonists

D01161

DAP000319

DB00947

DCL000758

DCL000944

Estra-1,3,5(10)-triene-3,17-diol, 7-(9-((4,4,5,5,5-pentafluoropentyl)sulfinyl)nonyl)-, (7alpha,17beta)-

Faslodex

Faslodex (TN)

Faslodex(ICI 182,780)

Faslodex, ICI 182780, Fulvestrant

FDA

Fulvestrant (BAN

Fulvestrant (JAN/USAN/INN)

Fulvestrant [USAN]

HMS2090N22

HSDB 7658

I06-1109

ICI 182,780

ICI 182,789

Ici 182780

ICI-182780

ICI-182780; ZD-9238

INN

LS-64781

NCGC00164789-02

nchembio.168-comp5

nchembio.76-comp5

nchembio775-comp4

NSC719276

R1503

S1191_Selleck

UNII-22X328QOC4

USAN)

ZD 182780

ZD-182780

ZD-9238

ZM 182780

ZM-182780

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 7.96 -0.35 -17.51 2 3 0 57 606.782 15 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 6.72e-03 g/l DrugBank-approved
Patent Database Links EP1669073; EP1813609; EP1873258; EP1944041; EP1988098; US2005059672; US2005276812; US2006040958; US2006041131; US2006094706; US2006106023; US2006106029; US2006128725; US2006154937; US2007185069; US2007190102; US2007196269; US2007213340; US2007225270; US20 ChEBI

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 8 0.28 Binding ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 8 0.28 Binding ≤ 10μM
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 5 0.28 Functional ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 5 0.28 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 18 0.26 Functional ≤ 10μM
Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other Other 18 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 0.668 0.31 Binding ≤ 1μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 0.668 0.31 Binding ≤ 1μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 0.668 0.31 Binding ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 0.668 0.31 Binding ≤ 10μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 0.21 0.33 Functional ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 0.21 0.33 Functional ≤ 10μM
Z81170 Z81170 LNCaP (Prostate Carcinoma) 18 0.26 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 0.49 0.32 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Nuclear Receptor transcription pathway
Nuclear signaling by ERBB4

Analogs ( Draw Identity 99% 90% 80% 70% )