UCSF

ZINC05447704

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 2nd, 2006 29 No

Popular Name: DNC013869 DNC013869

Find On: PubMed — Wikipedia — Google

CAS Number: 5848-14-6

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) 5.42 6.1 -11.85 3 6 0 100 394.423 2 ↓
Hi High (pH 8-9.5) 5.42 7.03 -45.61 2 6 -1 103 393.415 2 ↓
Mid Mid (pH 6-8) 4.52 6.74 -42.89 2 6 -1 103 393.415 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NANH-1-B Sialidase (cluster #1 Of 1), Bacterial Bacteria 186 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NANH_CLOPE P10481 Sialidase, Clope 103 0.34 Binding ≤ 1μM
NANH_CLOPE P10481 Sialidase, Clope 103 0.34 Binding ≤ 10μM

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

No pre-computed analogs available. Try a structural similarity search.