UCSF

ZINC03874552

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 5th, 2005 28 Yes

Popular Name: Alanine, N-((5-chloro-8-hydroxy-3-methyl-1-oxo-7-isochromanyl)carbonyl)-3-phenyl-, sodium salt, (-)-; LS-15958; Ochratoxin A sodium salt Alanine, N-((5-chloro-8-hydroxy-…

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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) 1.74 9.7 -60.6 2 7 -1 116 402.81 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81020-3-O HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other Other 3200 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 3200 0.27 Functional ≤ 10μM

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