UCSF

ZINC04024123

Substance Information

In ZINC since Heavy atoms Benign functionality
November 2nd, 2005 20 No

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) -1.09 -14.75 -16.19 6 10 0 151 282.26 3

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0607367A1; EP0609375A1; EP0719275A1; US5430027; US5432164; US5578582; US5589467; WO1993008206A1; WO1995007921A1; WO1997033590A1; WO1997033591A1; WO1998001459A1; WO1998016539A1 IBM Patent Data

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 7340 0.36 Binding ≤ 10μM
Z50425-15-O Plasmodium Falciparum (cluster #15 Of 22), Other Other 7920 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 7340 0.36 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 7480 0.36 Functional ≤ 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% )