UCSF

ZINC28568735

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 2nd, 2009 23 No

Popular Name: (3S,8R,9S,10R,13S,14S,17S)-10-[(E)-2-fluorovinyl]-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydr (3S,8R,9S,10R,13S,14S,17S)-10-[(…

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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) 3.36 5.21 -7.34 2 2 0 40 320.448 1 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ANDR-2-E Androgen Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 85 0.43 Binding ≤ 10μM
ESR1-2-E Estrogen Receptor Alpha (cluster #2 Of 5), Eukaryotic Eukaryotes 4165 0.33 Binding ≤ 10μM
ESR2-2-E Estrogen Receptor Beta (cluster #2 Of 4), Eukaryotic Eukaryotes 22 0.47 Binding ≤ 10μM
ESR1-2-E Estrogen Receptor Alpha (cluster #2 Of 3), Eukaryotic Eukaryotes 324 0.40 Functional ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 9 0.49 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ANDR_HUMAN P10275 Androgen Receptor, Human 85 0.43 Binding ≤ 1μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 22 0.47 Binding ≤ 1μM
ANDR_HUMAN P10275 Androgen Receptor, Human 85 0.43 Binding ≤ 10μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 4165 0.33 Binding ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 22 0.47 Binding ≤ 10μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 324 0.40 Functional ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 8.7 0.49 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% )