UCSF

ZINC29563822

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 15th, 2009 36 Yes

Popular Name: CGS 21680 CGS 21680

Find On: PubMed — Wikipedia — Google

Other Names:

DNC000411

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) 1.61 4.68 -64.84 6 13 -1 201 498.52 10 ↓
Lo Low (pH 4.5-6) 1.61 5.06 -79.48 7 13 0 202 499.528 10 ↓

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 51 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 51.3 0.28 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 51.3 0.28 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% )