UCSF

ZINC13819003

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 26th, 2008 28 No

Popular Name: (2R,3R,4S,5R)-2-[6-amino-2-((N'Z)-N'-(cyclohexylmethylene)hydrazino)purin-9-yl]-5-(hydroxymethyl)tet (2R,3R,4S,5R)-2-[6-amino-2-((N'Z…

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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) 1.45 0.54 -17.99 6 11 0 164 391.432 5 ↓
Lo Low (pH 4.5-6) 1.45 0.83 -28.29 7 11 1 165 392.44 5 ↓
Lo Low (pH 4.5-6) 1.45 -4.37 -27.77 7 11 1 165 392.44 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 66 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 66 0.36 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 20 0.38 Binding ≤ 1μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 66 0.36 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 20 0.38 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% )