UCSF

ZINC00002298

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 20 No

Popular Name: (8S,9R,13R,14R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (8S,9R,13R,14R,17R)-13-methyl-6,…

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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) 3.43 4.91 -4.98 2 2 0 40 272.388 0 ↓

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 570 0.44 Binding ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 5 0.58 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 1.5 0.62 Binding ≤ 1μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 4.5 0.58 Binding ≤ 1μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 1.5 0.62 Binding ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 1230 0.41 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% )