UCSF

ZINC34633674

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 9th, 2009 28 No

Popular Name: [(6S,8R,9S,10R,13R,14R,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H- [(6S,8R,9S,10R,13R,14R,17R)-17-a…

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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) 4.04 11.6 -13.36 0 4 0 60 386.532 3 ↓

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 3 0.43 Binding ≤ 10μM
GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 13 0.39 Binding ≤ 10μM
PRGR-1-E Progesterone Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
PRGR-2-E Progesterone Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ANDR_HUMAN P10275 Androgen Receptor, Human 2.9 0.43 Binding ≤ 1μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 13.2 0.39 Binding ≤ 1μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 0.34 0.47 Binding ≤ 1μM
ANDR_HUMAN P10275 Androgen Receptor, Human 2.9 0.43 Binding ≤ 10μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 13.2 0.39 Binding ≤ 10μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 0.34 0.47 Binding ≤ 10μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 0.15 0.49 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
BMAL1:CLOCK,NPAS2 activates circadian gene expression
Nuclear Receptor transcription pathway
Nuclear signaling by ERBB4

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