UCSF

ZINC02004587

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 10th, 2004 27 No

Popular Name: 4-ethyl-5-(ethylthio)carbonyl-2-phenyl-6-propyl-nicotin-ethyl-ester 4-ethyl-5-(ethylthio)carbonyl-2-…

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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) 5.78 2.34 -8.38 0 4 0 56 385.529 10 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 33 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 33.3 0.39 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 33.3 0.39 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.