UCSF

ZINC56834280

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 9th, 2011 28 No

Popular Name: (2R)-2-(benzenesulfonyl)-2-[(2S)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-2-fluoro-N-meth (2R)-2-(benzenesulfonyl)-2-[(2S)…

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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) 3.51 6.61 -15.03 2 5 0 79 420.893 4 ↓
Hi High (pH 8-9.5) 3.70 5.72 -43.49 1 5 -1 85 419.885 4 ↓

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 400 0.32 Binding ≤ 10μM
NR1H3-1-E LXR-alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 2700 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NR1H2_HUMAN P55055 LXR-beta, Human 400 0.32 Binding ≤ 1μM
NR1H3_HUMAN Q13133 LXR-alpha, Human 1550 0.29 Binding ≤ 10μM
NR1H2_HUMAN P55055 LXR-beta, Human 3870 0.27 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Nuclear Receptor transcription pathway

Rings

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