UCSF

ZINC13672035

Draw Identity 99% 90% 80% 70%

Substance Information

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

Popular Name: 2-furyl-(3-methylbut-2-enyl)BLAHamine 2-furyl-(3-methylbut-2-enyl)BLAH…

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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) 2.46 9.22 -14.96 2 8 0 100 309.333 3 ↓

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 5 0.51 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.55 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 12 0.48 Binding ≤ 10μM
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 811 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 5.42 0.50 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 0.8 0.55 Binding ≤ 1μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 12 0.48 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 81 0.43 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 5.42 0.50 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 0.8 0.55 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 12 0.48 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 81 0.43 Binding ≤ 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.