UCSF

ZINC08143640

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 1st, 2006 30 No

Popular Name: tomatidine tomatidine

Find On: PubMed — Wikipedia — Google

CAS Number: 77-59-8

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) 5.92 -2.28 -35.82 3 3 1 46 416.67 0 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0399438A2; EP0399438B1; EP0838155A1; EP0985408A2; EP0995424A2; EP0995425A2; US4246346; US5239819; US5455157; US5614408; US5959180; WO1991016824A1; WO1998034471A1; WO1998052573A1; WO1999043837A1; WO1999052534A1; WO2000041545A2; WO2000066716A2 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EBP-1-E 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic Eukaryotes 583 0.29 Binding ≤ 10μM
SGMR1-3-E Sigma Opioid Receptor (cluster #3 Of 6), Eukaryotic Eukaryotes 81 0.33 Binding ≤ 10μM
ERG2-2-F C-8 Sterol Isomerase (cluster #2 Of 2), Fungal Fungi 387 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EBP_HUMAN Q15125 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Human 583 0.29 Binding ≤ 1μM
ERG2_YEAST P32352 C-8 Sterol Isomerase, Yeast 387 0.30 Binding ≤ 1μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 81 0.33 Binding ≤ 1μM
EBP_HUMAN Q15125 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Human 583 0.29 Binding ≤ 10μM
ERG2_YEAST P32352 C-8 Sterol Isomerase, Yeast 387 0.30 Binding ≤ 10μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 81 0.33 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Cholesterol biosynthesis

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