UCSF

ZINC42966438

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 6th, 2010 19 Yes

Popular Name: (3S,4S)-3-benzyl-6-chloro-chroman-4-ol (3S,4S)-3-benzyl-6-chloro-chroma…

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Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

    None

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) 3.82 6.63 -4.6 1 2 0 29 274.747 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50622-1-O Human Rhinovirus 1B (cluster #1 Of 2), Other Other 2450 0.41 Functional ≤ 10μM
Z50679-1-O Human Rhinovirus 14 (cluster #1 Of 2), Other Other 6250 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50679 Z50679 Human Rhinovirus 14 6250 0.38 Functional ≤ 10μM
Z50622 Z50622 Human Rhinovirus 1B 6250 0.38 Functional ≤ 10μM

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