UCSF

ZINC01531698

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2004 27 Yes

Popular Name: Sinensetin Sinensetin

Find On: PubMed — Wikipedia — Google

CAS Numbers: 2306-27-6 , 27181-91-5 , [2306-27-6]

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) 3.19 7.77 -14.65 0 7 0 76 372.373 6 ↓

Vendor Notes

Note Type Comments Provided By
Molecular_Solubility 4.116 Bitter DB
M.P. 174-176 C Indofine
MP 174-176o C Indofine
APPEARANCE Pale yellow solid Indofine
SOLUBILITY Soluble in THF Indofine

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ABCG2-1-E ATP-binding Cassette Sub-family G Member 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 9000 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ABCG2_HUMAN Q9UNQ0 ATP-binding Cassette Sub-family G Member 2, Human 8300 0.26 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Abacavir transmembrane transport
Iron uptake and transport

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