UCSF

ZINC34633751

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Substance Information

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

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

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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 5.53 -3.1 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 169 0.41 Binding ≤ 10μM
ESR1-2-E Estrogen Receptor Alpha (cluster #2 Of 5), Eukaryotic Eukaryotes 1053 0.36 Binding ≤ 10μM
ESR2-2-E Estrogen Receptor Beta (cluster #2 Of 4), Eukaryotic Eukaryotes 25 0.46 Binding ≤ 10μM
ESR1-2-E Estrogen Receptor Alpha (cluster #2 Of 3), Eukaryotic Eukaryotes 494 0.38 Functional ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 31 0.46 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ANDR_HUMAN P10275 Androgen Receptor, Human 169 0.41 Binding ≤ 1μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 25 0.46 Binding ≤ 1μM
ANDR_HUMAN P10275 Androgen Receptor, Human 169 0.41 Binding ≤ 10μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 1053 0.36 Binding ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 25 0.46 Binding ≤ 10μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 494 0.38 Functional ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 31 0.46 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% )