UCSF

ZINC03775177

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 30th, 2005 13 Yes

Popular Name: CASTANOSPERMINE CASTANOSPERMINE

Find On: PubMed — Wikipedia — Google

CAS Numbers: 79831-76-8 , [79831-76-8]

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) -2.04 -6.53 -35 5 5 1 85 190.219 0 ↓
Hi High (pH 8-9.5) -2.04 -6.1 -45.15 4 5 0 88 189.211 0 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0202661A2; EP0202661B1; EP0229546A1; EP0230166A1; EP0252962A1; EP0252962B1; EP0286224A2; EP0286224B1; EP0295538A2; EP0297534A2; EP0297534B1; EP0309952A2; EP0309952B1; EP0319986A2; EP0319986B1; EP0322395A1; EP0322395B1; EP0324328A2; EP0324328B1; EP032850 IBM Patent Data
Patent Database Links EP1683517; WO2007106450 ChEBI
UniProt Database Links HGGL_SECCE; TREH_MYCS2 ChEBI

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50676-2-O Dengue Virus (cluster #2 Of 2), Other Other 1000 0.65 Functional ≤ 10μM
Z80183-1-O JM1 (B-cell Leukemia Cells) (cluster #1 Of 1), Other Other 8800 0.54 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50676 Z50676 Dengue Virus 1000 0.65 Functional ≤ 10μM
Z80183 Z80183 JM1 (B-cell Leukemia Cells) 7300 0.55 Functional ≤ 10μM

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