UCSF

ZINC13675265

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 28 Yes

Popular Name: (2R)-2-[[2,5-bis(trifluoromethyl)phenyl]methyl]-6-methoxy-tetralin-1-one (2R)-2-[[2,5-bis(trifluoromethyl…

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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) 5.90 11.34 -8.19 0 2 0 26 402.334 5 ↓

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 4500 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP24A_RAT Q09128 Cytochrome P450 24A1, Rat 4500 0.27 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Vitamin D (calciferol) metabolism
Vitamins

Rings

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

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