UCSF
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Analogs

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Popular Name: 7-[(5Z)-5-cyclohexylimino-4-methyl-1,3,4-thiadiazol-2-yl]quinazolin-4-amine 7-[(5Z)-5-cyclohexylimino-4-meth…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PDE7A-1-E Phosphodiesterase 7A (cluster #1 Of 1), Eukaryotic Eukaryotes 20 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PDE7A_HUMAN Q13946 Phosphodiesterase 7A, Human 20 0.45 Binding ≤ 1μM
PDE7A_HUMAN Q13946 Phosphodiesterase 7A, Human 20 0.45 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) -0.15 8.23 -32.69 3 6 1 81 341.464 3 ↓
Lo Low (pH 4.5-6) -0.15 8.69 -74.21 4 6 2 82 342.472 3 ↓
Lo Low (pH 4.5-6) -0.15 8.36 -103.72 4 6 2 82 342.472 3 ↓

Analogs

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Popular Name: 7-[(5Z)-5-cyclohexylimino-4-methyl-1,3,4-thiadiazol-2-yl]-2-methyl-quinazolin-4-amine 7-[(5Z)-5-cyclohexylimino-4-meth…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PDE7A-1-E Phosphodiesterase 7A (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.47 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PDE7A_HUMAN Q13946 Phosphodiesterase 7A, Human 3.9 0.47 Binding ≤ 1μM
PDE7A_HUMAN Q13946 Phosphodiesterase 7A, Human 3.9 0.47 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 8.2 -33.06 3 6 1 81 355.491 3 ↓
Lo Low (pH 4.5-6) -0.06 8.34 -104.24 4 6 2 82 356.499 3 ↓

Parameters Provided:

ring.id = 89732
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 = 89732 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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