UCSF

ZINC05114727

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 21st, 2006 14 Yes

Popular Name: DNC004200 DNC004200

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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) 0.81 3.26 -10.63 2 6 0 84 194.194 2 ↓
Mid Mid (pH 6-8) 0.81 3.73 -49.23 3 6 1 85 195.202 2 ↓
Mid Mid (pH 6-8) 0.32 1.92 -35.09 1 6 -1 87 193.186 2 ↓

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 3300 0.55 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1880 0.57 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 2370 0.56 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 360 0.64 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 3300 0.55 Binding ≤ 10μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 3310 0.55 Binding ≤ 10μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 1880 0.57 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 360 0.64 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 2370 0.56 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adenosine P1 receptors
G alpha (i) signalling events
G alpha (s) signalling events

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