UCSF

ZINC14972810

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 18th, 2008 33 No

Popular Name: [(2S)-5-(4-chlorophenyl)-2-(2,3-dimethoxyphenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)me [(2S)-5-(4-chlorophenyl)-2-(2,3-…

Find On: PubMed — Wikipedia — Google

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) 5.67 12.13 -12.23 0 5 0 51 492.906 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NR1H2-1-E LXR-beta (cluster #1 Of 3), Eukaryotic Eukaryotes 98 0.30 Binding ≤ 10μM
NR1H3-1-E LXR-alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 608 0.26 Binding ≤ 10μM
NR1H2-1-E LXR-beta (cluster #1 Of 2), Eukaryotic Eukaryotes 250 0.28 Functional ≤ 10μM
NR1H3-1-E LXR-alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 2300 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NR1H3_HUMAN Q13133 LXR-alpha, Human 608 0.26 Binding ≤ 1μM
NR1H2_HUMAN P55055 LXR-beta, Human 98 0.30 Binding ≤ 1μM
NR1H3_HUMAN Q13133 LXR-alpha, Human 608 0.26 Binding ≤ 10μM
NR1H2_HUMAN P55055 LXR-beta, Human 98 0.30 Binding ≤ 10μM
NR1H3_HUMAN Q13133 LXR-alpha, Human 2300 0.24 Functional ≤ 10μM
NR1H2_HUMAN P55055 LXR-beta, Human 250 0.28 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Nuclear Receptor transcription pathway

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

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