UCSF

ZINC13981593

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 1st, 2008 24 Yes

Popular Name: 4'-(2-Furyl)-N-(3-pyridinyl)-4,5'-bipyrimidin-2'-amine 4'-(2-Furyl)-N-(3-pyridinyl)-4,5…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 851371-22-7 , N/A , [851371-22-7]

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) 1.96 9.43 -12.46 1 7 0 90 316.324 4 ↓
Lo Low (pH 4.5-6) 1.96 9.72 -43.4 2 7 1 91 317.332 4 ↓

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 2821 0.32 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 17 0.45 Binding ≤ 10μM
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 1043 0.35 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 640 0.36 Functional ≤ 10μM
AA3R-1-E Adenosine A3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 340 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 17 0.45 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 2821 0.32 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 17 0.45 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 1043 0.35 Binding ≤ 10μM
AA2BR_MOUSE Q60614 Adenosine A2b Receptor, Mouse 349 0.38 Functional ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 321 0.38 Functional ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 340 0.38 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adenosine P1 receptors
G alpha (i) signalling events
G alpha (s) signalling events

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

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