UCSF

ZINC02563947

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 27th, 2004 28 Yes

Popular Name: R048-8071 R048-8071

Find On: PubMed — Wikipedia — Google

CAS Numbers: 161582-11-2 , 189197-69-1

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) 6.58 14.52 -40.4 1 3 1 31 449.384 12 ↓
Hi High (pH 8-9.5) 6.58 12.19 -6.86 0 3 0 30 448.376 12 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.55e-04 g/l DrugBank-experimental

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAS1-1-E Cycloartenol Synthase (cluster #1 Of 1), Eukaryotic Eukaryotes 1750 0.29 Binding ≤ 10μM
ERG7-1-E Lanosterol Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 7 0.41 Binding ≤ 10μM
SQHC-2-B Squalene-hopene Cyclase (cluster #2 Of 2), Bacterial Bacteria 60 0.36 Binding ≤ 10μM
ERG7-1-F Lanosterol Synthase (cluster #1 Of 2), Fungal Fungi 210 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ERG7_HUMAN P48449 Lanosterol Synthase, Human 223.872114 0.33 Binding ≤ 1μM
ERG7_YEAST P38604 Lanosterol Synthase, Yeast 210 0.33 Binding ≤ 1μM
SQHC_ALIAD P33247 Squalene-hopene Cyclase, Aliad 60 0.36 Binding ≤ 1μM
CAS1_ARATH P38605 Cycloartenol Synthase, Arath 1750 0.29 Binding ≤ 10μM
ERG7_HUMAN P48449 Lanosterol Synthase, Human 223.872114 0.33 Binding ≤ 10μM
ERG7_YEAST P38604 Lanosterol Synthase, Yeast 210 0.33 Binding ≤ 10μM
SQHC_ALIAD P33247 Squalene-hopene Cyclase, Aliad 60 0.36 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of gene expression by SREBF (SREBP)
Cholesterol biosynthesis

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