UCSF

ZINC25971863

Substance Information

In ZINC since Heavy atoms Benign functionality
February 3rd, 2009 18 Yes

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) 0.91 5.44 -53.83 0 5 -1 70 246.242 4
Lo Low (pH 4.5-6) 0.91 4.47 -13.63 1 5 0 67 247.25 4

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 2600 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ALDR_HUMAN P15121 Aldose Reductase, Human 2600 0.43 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Pregnenolone biosynthesis

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