UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylphenyl]-3-methyl-1-propyl-5H-pyrrolo[3,2- 6-[4-[4-(1,3-benzodioxol-5-ylmet…

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 102 0.24 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 13 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 102 0.24 Binding ≤ 1μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 13 0.28 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 102 0.24 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 13 0.28 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) 3.77 7.72 -21.04 1 11 0 119 565.652 7 ↓
Lo Low (pH 4.5-6) 3.77 9.92 -65.48 2 11 1 120 566.66 7 ↓

Parameters Provided:

ring.id = 60631
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 = 60631 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=60631&filter.purchasability=annotated

Embed Link to Results