UCSF

ZINC05733766

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 11th, 2006 26 Yes

Popular Name: RETUSIN RETUSIN

Find On: PubMed — Wikipedia — Google

CAS Number: 1245-15-4

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) 3.11 5.36 -12.65 1 7 0 87 358.346 5 ↓
Hi High (pH 8-9.5) 3.11 6.35 -55.35 0 7 -1 90 357.338 5 ↓

Vendor Notes

Note Type Comments Provided By
M.P. 160-162 C Indofine
SOLUBILITY Soluble in ; Toluene:Ethyl formiate:Formic acid(5:4:1) Indofine
SOLUBILITY Soluble in Toluene:ethyl formiate:formic acid (5:4:1) Indofine
APPEARANCE Yellow powder 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 900 0.33 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 390 0.35 Binding ≤ 1μM
ABCG2_HUMAN Q9UNQ0 ATP-binding Cassette Sub-family G Member 2, Human 390 0.35 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Abacavir transmembrane transport
Iron uptake and transport

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