UCSF

ZINC00792646

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 26th, 2004 25 Yes

Popular Name: N-methyl-N-[4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl]carbamic-acid-isobutyl-este N-methyl-N-[4-[2,2,2-trifluoro-1…

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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) 4.48 6.74 -7.68 1 4 0 50 373.293 7 ↓
Hi High (pH 8-9.5) 4.48 7.2 -40.27 0 4 -1 53 372.285 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NR1H3-1-E LXR-alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 100 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NR1H3_HUMAN Q13133 LXR-alpha, Human 100 0.39 Binding ≤ 1μM
NR1H3_HUMAN Q13133 LXR-alpha, Human 100 0.39 Binding ≤ 10μM

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

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