UCSF

ZINC02009645

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 10th, 2004 35 Yes

Popular Name: 1-[4-[1-ethyl-1-[4-(2-keto-3,3-dimethyl-butoxy)-3-methyl-phenyl]propyl]-2-methyl-phenoxy]-3,3-dimeth 1-[4-[1-ethyl-1-[4-(2-keto-3,3-d…

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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) 7.94 6.76 -14.43 0 4 0 52 480.689 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 3), Eukaryotic Eukaryotes 1900 0.23 Functional ≤ 10μM
Z80992-1-O HSC-3 (Oral Squamous Cell Carcinoma) (cluster #1 Of 1), Other Other 1900 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ANDR_MOUSE P19091 Androgen Receptor, Mouse 1900 0.23 Functional ≤ 10μM
Z80992 Z80992 HSC-3 (Oral Squamous Cell Carcinoma) 1900 0.23 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Nuclear Receptor transcription pathway

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