UCSF

ZINC08582290

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 6th, 2007 18 Yes

Popular Name: DNC003776 DNC003776

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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) 3.51 7.4 -8.26 1 3 0 46 256.692 1 ↓
Mid Mid (pH 6-8) 3.97 6.02 -41.85 0 3 -1 49 255.684 1 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 670 0.48 Binding ≤ 10μM
AA2AR-3-E Adenosine A2a Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 450 0.49 Binding ≤ 10μM
AA3R-4-E Adenosine Receptor A3 (cluster #4 Of 6), Eukaryotic Eukaryotes 2100 0.44 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 10000 0.39 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 300 0.51 Binding ≤ 1μM
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 0.15 0.76 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 100 0.54 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 300 0.51 Binding ≤ 10μM
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 0.15 0.76 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 100 0.54 Binding ≤ 10μM
AA3R_RAT P28647 Adenosine A3 Receptor, Rat 2100 0.44 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 10000 0.39 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.