UCSF

ZINC18270697

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 5th, 2008 18 Yes

Popular Name: DNC011603 DNC011603

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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) 2.04 4.41 -8.33 2 6 0 84 242.238 1 ↓
Mid Mid (pH 6-8) 1.55 3.14 -39.62 1 6 -1 87 241.23 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 3 0.66 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 250 0.51 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 250 0.51 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 2.5 0.67 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 130 0.54 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 860 0.47 Binding ≤ 1μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 250 0.51 Binding ≤ 1μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 250 0.51 Binding ≤ 1μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 860 0.47 Binding ≤ 1μM
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 2.5 0.67 Binding ≤ 10μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 130 0.54 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 2200 0.44 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 860 0.47 Binding ≤ 10μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 2200 0.44 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 860 0.47 Binding ≤ 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% )