UCSF

ZINC05758832

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 12th, 2006 29 No

Popular Name: 7Beta-hydroxycholesterol 7Beta-hydroxycholesterol

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CAS Number: 566-27-8

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) 6.71 9.66 -3.34 2 2 0 40 402.663 5 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 4.76e-04 g/l DrugBank-experimental

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80166-10-O HT-29 (Colon Adenocarcinoma Cells) (cluster #10 Of 12), Other Other 7200 0.25 Functional ≤ 10μM
Z80224-2-O MCF7 (Breast Carcinoma Cells) (cluster #2 Of 14), Other Other 8700 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 6400 0.25 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 8700 0.24 Functional ≤ 10μM

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