UCSF

ZINC13678095

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Substance Information

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

Popular Name: ethyl-dimethyl-BLAH ethyl-dimethyl-BLAH

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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) 1.11 3.71 -14.75 3 6 0 86 254.297 1 ↓
Ref Reference (pH 7) 1.10 3.81 -19.18 3 6 0 86 254.297 1 ↓

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 496 0.46 Binding ≤ 10μM
AA3R-4-E Adenosine Receptor A3 (cluster #4 Of 6), Eukaryotic Eukaryotes 147 0.50 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 496 0.46 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 146.5 0.50 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 496 0.46 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 146.5 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.