UCSF

ZINC27525791

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 16th, 2009 26 No

Popular Name: Digitoxigenin Digitoxigenin

Find On: PubMed — Wikipedia — Google

CAS Number: 143-62-4

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) 3.42 9.02 -11.42 1 3 0 47 358.522 1 ↓

Vendor Notes

Note Type Comments Provided By
MP 253-255 °C (dec.)(lit.) Indofine

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AT1A1-2-E Sodium/potassium-transporting ATPase Alpha-1 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 6310 0.28 Binding ≤ 10μM
AT1B1-2-E Sodium/potassium-transporting ATPase Beta-1 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 6310 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AT1A1_CANFA P50997 Sodium/potassium-transporting ATPase Alpha-1 Chain, Canine 6309.57344 0.28 Binding ≤ 10μM
AT1B1_CANFA P06583 Sodium/potassium-transporting ATPase Beta-1 Chain, Canine 6309.57344 0.28 Binding ≤ 10μM

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

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