UCSF
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Analogs

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Popular Name: 1-methyl-2-(triazol-2-yl)imidazo[4,5-c]pyridin-4-amine 1-methyl-2-(triazol-2-yl)imidazo…

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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 1056 0.52 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 52 0.64 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 518 0.55 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 51.6 0.64 Binding ≤ 1μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 518 0.55 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 1056.3 0.52 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 51.6 0.64 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 518 0.55 Binding ≤ 10μM

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) -0.06 3.99 -15.86 2 7 0 87 215.22 1 ↓
Mid Mid (pH 6-8) -0.06 4.84 -86.08 4 7 2 90 217.236 1 ↓

Analogs

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Popular Name: 1,6-dimethyl-2-(triazol-2-yl)imidazo[4,5-c]pyridin-4-amine 1,6-dimethyl-2-(triazol-2-yl)imi…

Find On: PubMed — Wikipedia — Google

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 340 0.53 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 120 0.57 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 140 0.56 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 340 0.53 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 120 0.57 Binding ≤ 1μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 140 0.56 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 340 0.53 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 120 0.57 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 140 0.56 Binding ≤ 10μM

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) 0.38 4.7 -15.95 2 7 0 87 229.247 1 ↓

Parameters Provided:

ring.id = 222602
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 222602 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=222602&filter.purchasability=annotated

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