UCSF

ZINC28528433

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 1st, 2009 33 Yes

Popular Name: (2R)-3-[4-[1-ethyl-1-[4-[(2R)-2-hydroxy-3,3-dimethyl-butoxy]-3-methyl-phenyl]propyl]-2-methyl-phenox (2R)-3-[4-[1-ethyl-1-[4-[(2R)-2-…

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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) 5.98 6.4 -12.8 3 5 0 79 458.639 12 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ANDR-1-E Androgen Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 14 0.33 Binding ≤ 10μM
VDR-2-E Vitamin D Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 5 0.35 Binding ≤ 10μM
ANDR-1-E Androgen Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 19 0.33 Functional ≤ 10μM
Z80992-1-O HSC-3 (Oral Squamous Cell Carcinoma) (cluster #1 Of 1), Other Other 19 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ANDR_MOUSE P19091 Androgen Receptor, Mouse 14 0.33 Binding ≤ 1μM
ANDR_HUMAN P10275 Androgen Receptor, Human 1000 0.25 Binding ≤ 1μM
VDR_HUMAN P11473 Vitamin D Receptor, Human 16.8 0.33 Binding ≤ 1μM
ANDR_MOUSE P19091 Androgen Receptor, Mouse 14 0.33 Binding ≤ 10μM
ANDR_HUMAN P10275 Androgen Receptor, Human 1000 0.25 Binding ≤ 10μM
VDR_HUMAN P11473 Vitamin D Receptor, Human 16.8 0.33 Binding ≤ 10μM
ANDR_MOUSE P19091 Androgen Receptor, Mouse 19 0.33 Functional ≤ 10μM
Z80992 Z80992 HSC-3 (Oral Squamous Cell Carcinoma) 19 0.33 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Nuclear Receptor transcription pathway

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