UCSF

ZINC64550042

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 37 Yes

Popular Name: 2-[(2-oxo-4-phenethyl-3-thiazol-2-yl-1H-quinolin-6-yl)oxy]-N-[(1S)-1-phenylethyl]acetamide 2-[(2-oxo-4-phenethyl-3-thiazol-…

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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) 5.25 13.61 -20.35 2 6 0 84 509.631 9 ↓

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 15 0.30 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2439 0.21 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 28 0.29 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 15 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 15 0.30 Binding ≤ 1μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 28 0.29 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 15 0.30 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 2439 0.21 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 28 0.29 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 1.7 0.33 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

Rings

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

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