UCSF

ZINC13675294

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 20 Yes

Popular Name: 4-[[(2S)-6-methoxytetralin-2-yl]methyl]phenol 4-[[(2S)-6-methoxytetralin-2-yl]…

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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) 4.36 7.64 -6.81 1 2 0 29 268.356 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP24A-1-E Cytochrome P450 24A1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2600 0.39 Binding ≤ 10μM
Z102178-2-O Liver Microsomes (cluster #2 Of 2), Other Other 2200 0.40 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP24A_RAT Q09128 Cytochrome P450 24A1, Rat 2600 0.39 Binding ≤ 10μM
Z102178 Z102178 Liver Microsomes 2200 0.40 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Vitamin D (calciferol) metabolism
Vitamins

Rings

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