UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 6-[4-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]-1,3-dimethyl-5H-pyrrolo[3,2-d]pyr 6-[4-[4-[(2,4-difluorophenyl)met…

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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 126 0.26 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 126 0.26 Binding ≤ 1μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 7 0.31 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 126 0.26 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 7 0.31 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) 3.26 7.46 -19.41 1 9 0 100 529.569 5 ↓
Lo Low (pH 4.5-6) 3.26 9.69 -63.19 2 9 1 102 530.577 5 ↓

Analogs

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Popular Name: 6-[4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]sulfonylphenyl]-1,3-dimethyl-5H-pyrrolo[3,2-d]pyrimidi 6-[4-[4-[(4-bromophenyl)methyl]p…

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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 183 0.26 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 183 0.26 Binding ≤ 1μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 1 0.35 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 183 0.26 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 1 0.35 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) 3.81 7.95 -18.31 1 9 0 100 572.485 5 ↓
Lo Low (pH 4.5-6) 3.81 10.17 -65.4 2 9 1 102 573.493 5 ↓

Analogs

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Popular Name: 1,3-diethyl-6-[4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]-5H-pyrrolo[3,2-d]pyrimidi 1,3-diethyl-6-[4-[4-[(3-fluoroph…

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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 350 0.24 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 15 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 350 0.24 Binding ≤ 1μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 15 0.29 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 350 0.24 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 15 0.29 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) 3.89 9.27 -19.03 1 9 0 100 539.633 7 ↓
Lo Low (pH 4.5-6) 3.89 11.5 -64.49 2 9 1 102 540.641 7 ↓

Parameters Provided:

ring.id = 60619
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 = 60619 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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