UCSF

ZINC03832328

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 30th, 2005 19 Yes

Popular Name: Neplanocin A Neplanocin A

Find On: PubMed — Wikipedia — Google

CAS Number: 1260641-86-8

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) -1.31 -9.46 -16.47 5 8 0 130 263.257 2 ↓
Lo Low (pH 4.5-6) -4.51 -9.3 -33.14 6 8 1 132 264.265 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SAHH-1-E Adenosylhomocysteinase (cluster #1 Of 1), Eukaryotic Eukaryotes 50 0.54 Binding ≤ 10μM
Z50425-15-O Plasmodium Falciparum (cluster #15 Of 22), Other Other 200 0.49 Functional ≤ 10μM
Z50599-1-O Cowpox Virus (cluster #1 Of 1), Other Other 8400 0.37 Functional ≤ 10μM
Z50600-1-O Vaccinia Virus (cluster #1 Of 2), Other Other 80 0.52 Functional ≤ 10μM
Z81077-1-O KATO III Cell Line (cluster #1 Of 1), Other Other 220 0.49 Functional ≤ 10μM
Z81137-1-O L929 (Fibroblast Cells) (cluster #1 Of 2), Other Other 5 0.61 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SAHH_MOUSE P50247 Adenosylhomocysteinase, Mouse 3 0.63 Binding ≤ 1μM
SAHH_HUMAN P23526 Adenosylhomocysteinase, Human 3.8 0.62 Binding ≤ 1μM
SAHH_MOUSE P50247 Adenosylhomocysteinase, Mouse 3 0.63 Binding ≤ 10μM
SAHH_HUMAN P23526 Adenosylhomocysteinase, Human 3.8 0.62 Binding ≤ 10μM
Z50599 Z50599 Cowpox Virus 8400 0.37 Functional ≤ 10μM
Z81077 Z81077 KATO III Cell Line 220 0.49 Functional ≤ 10μM
Z81137 Z81137 L929 (Fibroblast Cells) 5.2 0.61 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 200 0.49 Functional ≤ 10μM
Z50600 Z50600 Vaccinia Virus 80 0.52 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Methylation
Sulfur amino acid metabolism

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