UCSF

ZINC12652570

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 20th, 2008 24 No

Popular Name: 3-(4,6-dimethylpyrimidin-2-yl)-1-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine 3-(4,6-dimethylpyrimidin-2-yl)-1…

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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) 1.29 8.3 -16.2 4 6 0 92 326.379 5 ↓
Ref Reference (pH 7) 1.29 8.28 -15.92 4 6 0 92 326.379 5 ↓
Lo Low (pH 4.5-6) 1.84 10.97 -32.31 5 6 1 91 327.387 6 ↓
Lo Low (pH 4.5-6) 1.72 10.97 -32.32 5 6 1 94 327.387 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA2AR-3-E Adenosine A2a Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 200 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 200 0.39 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 200 0.39 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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

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