UCSF

ZINC05163062

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 23rd, 2006 23 Yes

Popular Name: 1-(6-Amino-9H-purin-9-yl)-N-cyclopropyl-1-deoxy-beta-D-ribofuranuronamide; 1-(6-Amino-9H-purin-9-yl)-N-cyclopropyl-1-deoxyribofuranuronamide; Adenosine-5'-(N-cyclopropyl)carboxamide; LS-143753; N-Cyclopropyl adenosine-5'-carboxamide; Ribofuranuronamide, 1 1-(6-Amino-9H-purin-9-yl)-N-cycl…

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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) -0.75 -0.6 -18.34 5 10 0 148 320.309 3 ↓
Lo Low (pH 4.5-6) -0.75 -4.71 -39.05 6 10 1 150 321.317 3 ↓
Lo Low (pH 4.5-6) -0.75 -0.34 -40.12 6 10 1 150 321.317 3 ↓

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 63 0.44 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 8 0.49 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.50 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 108 0.42 Binding ≤ 10μM
OXGR1-1-E G Protein-coupled Receptor 80 (cluster #1 Of 1), Eukaryotic Eukaryotes 96 0.43 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 5300 0.32 Functional ≤ 10μM
Z50597-2-O Rattus Norvegicus (cluster #2 Of 5), Other Other 6 0.50 Binding ≤ 10μM
Z50588-3-O Canis Familiaris (cluster #3 Of 7), Other Other 94 0.43 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 10.5 0.49 Binding ≤ 1μM
AA2AR_CAVPO P46616 Adenosine A2a Receptor, Guinea Pig 8 0.49 Binding ≤ 1μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 110 0.42 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 260 0.40 Binding ≤ 1μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 110 0.42 Binding ≤ 1μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 260 0.40 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 108 0.42 Binding ≤ 1μM
AA3R_RAT P28647 Adenosine A3 Receptor, Rat 5.5 0.50 Binding ≤ 1μM
OXGR1_RAT Q6Y1R5 G Protein-coupled Receptor 80, Rat 96 0.43 Binding ≤ 1μM
Z50597 Z50597 Rattus Norvegicus 5.5 0.50 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 10.5 0.49 Binding ≤ 10μM
AA2AR_CAVPO P46616 Adenosine A2a Receptor, Guinea Pig 8 0.49 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 110 0.42 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 260 0.40 Binding ≤ 10μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 110 0.42 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 260 0.40 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 108 0.42 Binding ≤ 10μM
AA3R_RAT P28647 Adenosine A3 Receptor, Rat 1600 0.35 Binding ≤ 10μM
OXGR1_RAT Q6Y1R5 G Protein-coupled Receptor 80, Rat 96 0.43 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 5.5 0.50 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 5300 0.32 Functional ≤ 10μM
Z50588 Z50588 Canis Familiaris 94 0.43 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adenosine P1 receptors
Class A/1 (Rhodopsin-like receptors)
G alpha (i) signalling events
G alpha (s) signalling events
NGF-independant TRKA activation

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