UCSF

ZINC13672414

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 29 Yes

Popular Name: N-[2-(5-bromo-2-furyl)-9-chloro-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]benzamide N-[2-(5-bromo-2-furyl)-9-chloro-…

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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) 5.23 13.27 -11.82 1 7 0 85 468.698 3 ↓

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 856 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 856 0.29 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 856 0.29 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.