UCSF

ZINC13818926

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 26th, 2008 29 Yes

Popular Name: ethyl ethyl

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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) -0.25 0.07 -19.73 5 13 0 184 405.371 6 ↓
Lo Low (pH 4.5-6) -0.25 0.44 -30.08 6 13 1 185 406.379 6 ↓
Lo Low (pH 4.5-6) -0.25 -4.4 -33.38 6 13 1 185 406.379 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 60 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 60 0.35 Binding ≤ 1μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 60 0.35 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 1280 0.28 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adenosine P1 receptors
G alpha (s) signalling events
NGF-independant TRKA activation

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

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