UCSF

ZINC28862060

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 8th, 2009 22 Yes

Popular Name: N-(4-methoxyphenyl)-2-oxo-1H-quinazoline-4-carboxamide N-(4-methoxyphenyl)-2-oxo-1H-qui…

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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) 2.83 1.76 -45.62 1 6 -1 87 294.29 3 ↓
Mid Mid (pH 6-8) 2.37 2.88 -13.16 2 6 0 84 295.298 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA3R-4-E Adenosine Receptor A3 (cluster #4 Of 6), Eukaryotic Eukaryotes 20 0.49 Binding ≤ 10μM
AA3R-1-E Adenosine A3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 125 0.44 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 19.5 0.49 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 19.5 0.49 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 125 0.44 Functional ≤ 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.