UCSF

ZINC13456244

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 19th, 2008 16 Yes

Popular Name: 2-[(4R)-6-fluoro-4-hydroxy-chroman-4-yl]acetic 2-[(4R)-6-fluoro-4-hydroxy-chrom…

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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) 1.13 2.79 -46.71 1 4 -1 70 225.195 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ALDR-2-E Aldose Reductase (cluster #2 Of 5), Eukaryotic Eukaryotes 600 0.54 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ALDR_HUMAN P15121 Aldose Reductase, Human 600 0.54 Binding ≤ 1μM
ALDR_HUMAN P15121 Aldose Reductase, Human 600 0.54 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Pregnenolone biosynthesis

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