UCSF

ZINC28763883

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
March 7th, 2009 31 Yes

Popular Name: N-(2-aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-9H-purin-8-yl)phenoxy]acetamide N-(2-aminoethyl)-2-[4-(2,6-dioxo…

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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) 1.84 6.64 -62.62 5 10 1 139 429.501 10 ↓
Hi High (pH 8-9.5) 1.35 5.37 -83.46 4 10 0 142 428.493 10 ↓
Hi High (pH 8-9.5) 1.84 6.26 -17.96 4 10 0 137 428.493 10 ↓

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 9 0.36 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 63 0.33 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 63 0.33 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 70 0.32 Binding ≤ 10μM
AA1R-1-E Adenosine A1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.37 Functional ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 63 0.33 Functional ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.37 Functional ≤ 10μM
AA3R-1-E Adenosine A3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 26 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 0.3 0.43 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 1.1 0.40 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 11 0.36 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 15.6 0.35 Binding ≤ 1μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 21 0.35 Binding ≤ 1μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 48 0.33 Binding ≤ 1μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 21 0.35 Binding ≤ 1μM
AA3R_RAT P28647 Adenosine A3 Receptor, Rat 418 0.29 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 110 0.31 Binding ≤ 1μM
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 0.3 0.43 Binding ≤ 10μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 1.1 0.40 Binding ≤ 10μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 11 0.36 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 21 0.35 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 15.6 0.35 Binding ≤ 10μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 21 0.35 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 48 0.33 Binding ≤ 10μM
AA3R_RAT P28647 Adenosine A3 Receptor, Rat 418 0.29 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 110 0.31 Binding ≤ 10μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 6.82 0.37 Functional ≤ 10μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 1.2 0.40 Functional ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 63 0.33 Functional ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 18.4 0.35 Functional ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 7.75 0.37 Functional ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 25.6 0.34 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.