UCSF

ZINC02097863

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 12th, 2004 29 No

Popular Name: S-(4-Nitrobenzyl)-6-thioinosine S-(4-Nitrobenzyl)-6-thioinosine

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CAS Numbers: 38048-32-7 , [38048-32-7]

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) 1.01 2.58 -19.14 3 11 0 159 419.419 6 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0708781A1 IBM Patent Data
PUBCHEM_PATENT_ID US5773424 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
S29A1-1-E Equilibrative Nucleoside Transporter 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.43 Binding ≤ 10μM
S29A1-1-E Equilibrative Nucleoside Transporter 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 0.3 0.46 Binding ≤ 1μM
S29A1_HUMAN Q99808 Equilibrative Nucleoside Transporter 1, Human 0.43 0.45 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 0.3 0.46 Binding ≤ 10μM
S29A1_HUMAN Q99808 Equilibrative Nucleoside Transporter 1, Human 0.43 0.45 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adenosine P1 receptors
G alpha (i) signalling events
Transport of nucleosides and free purine and pyrimidine bases across the plasma

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