UCSF

ZINC13674654

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 37 Yes

Popular Name: 6-(4-methylsulfonylphenyl)-5-[[4-[2-(1-piperidyl)ethoxy]phenyl]methyl]naphthalen-2-ol 6-(4-methylsulfonylphenyl)-5-[[4…

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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) 6.17 12.43 -44.14 2 5 1 68 516.683 8 ↓

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 1 0.34 Binding ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 24 0.29 Binding ≤ 10μM
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 5 0.31 Functional ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 5 0.31 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 3 0.32 Functional ≤ 10μM
Z81068-1-O Ishikawa (Uterine Carcinoma Cells) (cluster #1 Of 1), Other Other 5 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ESR1_RAT P06211 Estrogen Receptor Alpha, Rat 1.15 0.34 Binding ≤ 1μM
ESR2_RAT Q62986 Estrogen Receptor Beta, Rat 24.1 0.29 Binding ≤ 1μM
ESR1_RAT P06211 Estrogen Receptor Alpha, Rat 1.15 0.34 Binding ≤ 10μM
ESR2_RAT Q62986 Estrogen Receptor Beta, Rat 24.1 0.29 Binding ≤ 10μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 3.4 0.32 Functional ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 3.4 0.32 Functional ≤ 10μM
Z81068 Z81068 Ishikawa (Uterine Carcinoma Cells) 4.78 0.31 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 3.4 0.32 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Nuclear Receptor transcription pathway
Nuclear signaling by ERBB4

Rings

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

No pre-computed analogs available. Try a structural similarity search.