UCSF

ZINC00608186

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 24th, 2004 27 No

Popular Name: Atranorin Atranorin

Find On: PubMed — Wikipedia — Google

CAS Numbers: 479-20-9 , [479-20-9]

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) 3.55 4.16 -17 3 8 0 130 374.345 6 ↓
Hi High (pH 8-9.5) 3.55 5.73 -110.55 1 8 -2 136 372.329 6 ↓
Mid Mid (pH 6-8) 3.55 4.95 -46.6 2 8 -1 133 373.337 6 ↓

Vendor Notes

Note Type Comments Provided By
Molecular_Solubility 3.308 Bitter DB

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z100751-1-O PMNL (Polymorphonuclear Leukocytes) (cluster #1 Of 2), Other Other 6000 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z100751 Z100751 PMNL (Polymorphonuclear Leukocytes) 6000 0.27 Functional ≤ 10μM

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