UCSF

ZINC05751264

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Substance Information

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

Popular Name: 25-Hydroxycholesterol 25-Hydroxycholesterol

Find On: PubMed — Wikipedia — Google

CAS Numbers: 2140-46-7 , [2140-46-7]

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) 6.42 9.51 -3.39 2 2 0 40 402.663 5 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 2.44e-04 g/l DrugBank-experimental
UniProt Database Links CH25H_DANRE; CH25H_HUMAN; CH25H_MOUSE; CH25H_PIG; CH25H_RAT; CP46A_HUMAN; CP46A_MOUSE; CP7B1_HUMAN; CP7B1_MOUSE; CP7B1_RAT; GOSR1_MOUSE; OSBP1_HUMAN; OSBP1_MOUSE; OSBP1_RABIT ChEBI
Patent Database Links EP1277760 ChEBI
Reactome Database Links REACT_10030; REACT_9950 ChEBI

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NR1H3-2-E LXR-alpha (cluster #2 Of 2), Eukaryotic Eukaryotes 1160 0.29 Binding ≤ 10μM
SRBP2-2-E Sterol Regulatory Element-binding Protein 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 300 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SRBP2_HUMAN Q12772 Sterol Regulatory Element-binding Protein 2, Human 300 0.31 Binding ≤ 1μM
NR1H3_HUMAN Q13133 LXR-alpha, Human 1160 0.29 Binding ≤ 10μM
SRBP2_HUMAN Q12772 Sterol Regulatory Element-binding Protein 2, Human 300 0.31 Binding ≤ 10μM

Direct Reactome Annotations (via ChEBI)

Description Species
Endogenous sterols
Synthesis of bile acids and bile salts

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of gene expression by SREBF (SREBP)
PPARA activates gene expression
Regulation of cholesterol biosynthesis by SREBP (SREBF)
Transcriptional regulation of white adipocyte differentiation

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