UCSF

ZINC34633748

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Substance Information

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

Popular Name: (3S,8S,9R,10R,13S,14R,17S)-13-methyl-10-propyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopen (3S,8S,9R,10R,13S,14R,17S)-13-me…

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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) 4.32 6.76 -3.05 2 2 0 40 318.501 2 ↓

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 1769 0.35 Binding ≤ 10μM
ESR1-2-E Estrogen Receptor Alpha (cluster #2 Of 5), Eukaryotic Eukaryotes 5155 0.32 Binding ≤ 10μM
ESR2-2-E Estrogen Receptor Beta (cluster #2 Of 4), Eukaryotic Eukaryotes 132 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 132 0.42 Binding ≤ 1μM
ANDR_HUMAN P10275 Androgen Receptor, Human 1769 0.35 Binding ≤ 10μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 5155 0.32 Binding ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 132 0.42 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Nuclear Receptor transcription pathway
Nuclear signaling by ERBB4

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