UCSF

ZINC00947921

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 28th, 2004 26 Yes

Popular Name: N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide N-[4-(1,1,1,3,3,3-hexafluoro-2-h…

Find On: PubMed — Wikipedia — Google

CAS Number: 76856-51-4

Other Names:

MFCD02333337

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) 3.95 3.66 -10.44 2 4 0 66 399.312 6 ↓
Hi High (pH 8-9.5) 3.95 4.28 -102.14 0 4 -2 71 397.296 6 ↓
Mid Mid (pH 6-8) 3.95 3.76 -41.73 1 4 -1 68 398.304 6 ↓
Mid Mid (pH 6-8) 3.95 4.15 -41.16 1 4 -1 69 398.304 6 ↓

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 4000 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NR1H3_HUMAN Q13133 LXR-alpha, Human 4000 0.29 Binding ≤ 10μM

Rings

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

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