UCSF

ZINC13559502

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2008 22 Yes

Popular Name: PSB-1115 PSB-1115

Find On: PubMed — Wikipedia — Google

Other Names:

DNC011534

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) -0.96 0.49 -44.17 2 9 -1 141 321.294 2 ↓
Mid Mid (pH 6-8) -0.96 0.95 -64.24 3 9 0 142 322.302 2 ↓
Mid Mid (pH 6-8) -1.46 -0.78 -86.36 1 9 -2 144 320.286 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 1238 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 1238 0.38 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adenosine P1 receptors
G alpha (i) signalling events

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

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