UCSF

ZINC13797584

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 21 No

Popular Name: DNC011381 DNC011381

Find On: PubMed — Wikipedia — Google

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) 2.55 1.44 -15.9 3 5 0 91 284.267 2 ↓
Hi High (pH 8-9.5) 2.78 1.71 -44.33 2 5 -1 90 283.259 1 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID US6080781 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ALDR-1-E Aldose Reductase (cluster #1 Of 5), Eukaryotic Eukaryotes 3140 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ALDR_BOVIN P16116 Aldose Reductase, Bovin 3140 0.37 Binding ≤ 10μM

Rings

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

No pre-computed analogs available. Try a structural similarity search.