UCSF

ZINC00057656

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 29th, 2005 19 Yes

Popular Name: EMD-20262 EMD-20262

Find On: PubMed — Wikipedia — Google

CAS Number: 63046-09-3

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) 2.76 2.6 -12.42 2 4 0 71 254.241 1 ↓

Vendor Notes

Note Type Comments Provided By
M.P. 340 C (dec) Indofine
MP 340-345o C Indofine
therap antihaemorrhagic MicroSource Spectrum
biological_use Estrogen IBScreen Bioactives
SOLUBILITY Soluble in Methanol Indofine
APPEARANCE Yellow crystals Indofine

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 5248 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ALDR_RAT P07943 Aldose Reductase, Rat 5248.0746 0.39 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Pregnenolone biosynthesis

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

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