UCSF

ZINC13678127

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 19 Yes

Popular Name: DNC005886 DNC005886

Find On: PubMed — Wikipedia — Google

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) 2.12 3.24 -43.24 0 5 -1 66 246.253 1 ↓
Mid Mid (pH 6-8) 2.12 3.64 -15.12 1 5 0 67 247.261 1 ↓
Mid Mid (pH 6-8) 2.12 4.07 -32.69 2 5 1 69 248.269 1 ↓
Lo Low (pH 4.5-6) 2.12 3.93 -42.71 2 5 1 69 248.269 1 ↓
Lo Low (pH 4.5-6) 2.12 4.36 -100.51 3 5 2 70 249.277 1 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 168 0.50 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 168 0.50 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 168 0.50 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

Rings

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

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