UCSF

ZINC28950298

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 9th, 2009 23 No

Popular Name: (3S,8R,9S,10S,13S,14S,17S)-3,13-dimethyl-10-vinyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopent (3S,8R,9S,10S,13S,14S,17S)-3,13-…

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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) 3.98 5.5 -5.41 2 2 0 40 316.485 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 842 0.37 Binding ≤ 10μM
ESR1-2-E Estrogen Receptor Alpha (cluster #2 Of 5), Eukaryotic Eukaryotes 5300 0.32 Binding ≤ 10μM
ESR2-2-E Estrogen Receptor Beta (cluster #2 Of 4), Eukaryotic Eukaryotes 255 0.40 Binding ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 240 0.40 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ANDR_HUMAN P10275 Androgen Receptor, Human 842 0.37 Binding ≤ 1μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 255 0.40 Binding ≤ 1μM
ANDR_HUMAN P10275 Androgen Receptor, Human 842 0.37 Binding ≤ 10μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 5300 0.32 Binding ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 255 0.40 Binding ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 240 0.40 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% )