UCSF

ZINC05854400

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 17th, 2006 29 Yes

Popular Name: 1,3,5,8-Tetrahydroxy-2,4-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one 1,3,5,8-Tetrahydroxy-2,4-bis(3-m…

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CAS Numbers: 33390-42-0 , [33390-42-0]

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) 6.07 6.45 -16.73 4 6 0 111 396.439 4 ↓
Hi High (pH 8-9.5) 6.07 7.2 -72.36 3 6 -1 114 395.431 4 ↓
Hi High (pH 8-9.5) 6.07 6.8 -48.13 3 6 -1 114 395.431 4 ↓

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 3600 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NANH_CLOPE P10481 Sialidase, Clope 2900 0.27 Binding ≤ 10μM

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