UCSF

ZINC49014899

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 22nd, 2010 20 No

Popular Name: 2-Iodoadenosine 2-Iodoadenosine

Find On: PubMed — Wikipedia — Google

CAS Numbers: 35109-8-7 , 35109-88-7

Other Names:

MFCD01320413

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) 0.55 -3.93 -12.84 5 9 0 140 393.141 2 ↓

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 4200 0.38 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 297 0.46 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 5400 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 297 0.46 Binding ≤ 1μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 4200 0.38 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 297 0.46 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 5400 0.37 Functional ≤ 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

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