UCSF

ZINC13861513

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 26th, 2008 24 Yes

Popular Name: (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-sec-butyl-tetrahydrofuran-2-carboxamide (2S,3S,4R,5R)-5-(6-aminopurin-9-…

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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) 0.09 0.25 -16.13 5 10 0 148 336.352 4 ↓
Lo Low (pH 4.5-6) 0.09 0.5 -37.58 6 10 1 150 337.36 4 ↓
Lo Low (pH 4.5-6) 0.09 -3.9 -34.45 6 10 1 150 337.36 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OXGR1-1-E G Protein-coupled Receptor 80 (cluster #1 Of 1), Eukaryotic Eukaryotes 198 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OXGR1_RAT Q6Y1R5 G Protein-coupled Receptor 80, Rat 198 0.39 Binding ≤ 1μM
OXGR1_RAT Q6Y1R5 G Protein-coupled Receptor 80, Rat 198 0.39 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Class A/1 (Rhodopsin-like receptors)
G alpha (i) signalling events

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