UCSF

ZINC06857614

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 28th, 2006 30 No

Popular Name: diosgenin diosgenin

Find On: PubMed — Wikipedia — Google

CAS Numbers: 512-04-9 , [512-04-9]

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) 5.93 10.71 -3.37 1 3 0 38 414.63 0 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0003519A1; EP0037973A1; EP0053845A1; EP0062457A2; EP0071178A1; EP0123734A1; EP0123736A1; EP0124934A1; EP0127216A1; EP0127216B1; EP0151385A2; EP0162330A1; EP0162330B1; EP0188010A1; EP0189951A1; EP0204661A2; EP0216614A2; EP0246824A2; EP0246824B1; EP025110 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50643-1-O Hepatitis C Virus (cluster #1 Of 5), Other Other 3800 0.25 Functional ≤ 10μM
Z80548-4-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #4 Of 5), Other Other 6960 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50643 Z50643 Hepatitis C Virus 3800 0.25 Functional ≤ 10μM
Z80548 Z80548 THP-1 (Acute Monocytic Leukemia Cells) 6960 0.24 Functional ≤ 10μM

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