UCSF

ZINC02004584

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 10th, 2004 28 No

Popular Name: MRS 1523 MRS 1523

Find On: PubMed — Wikipedia — Google

CAS Number: 212329-37-8

Other Names:

MRS1523

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) 6.17 13.76 -7.46 0 4 0 56 399.556 11 ↓

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 2050 0.28 Binding ≤ 10μM
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 238 0.33 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 10000 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 18.9 0.39 Binding ≤ 1μM
AA3R_RAT P28647 Adenosine A3 Receptor, Rat 113 0.35 Binding ≤ 1μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 2050 0.28 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 18.9 0.39 Binding ≤ 10μM
AA3R_RAT P28647 Adenosine A3 Receptor, Rat 113 0.35 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 10000 0.25 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% )

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