UCSF
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Analogs

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Popular Name: 4-(1-piperazin-1-yl-2,6-naphthyridin-3-yl)-N-tetrahydropyran-4-yl-pyridin-2-amine 4-(1-piperazin-1-yl-2,6-naphthyr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PKD1-1-E Polycystin-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PKD1_HUMAN P98161 Polycystin-1, Human 0.4 0.45 Binding ≤ 1μM
PKD1_HUMAN P98161 Polycystin-1, Human 0.4 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) 1.65 7.04 -51.88 3 7 1 80 391.499 4 ↓
Hi High (pH 8-9.5) 1.65 5.75 -9.33 2 7 0 75 390.491 4 ↓
Mid Mid (pH 6-8) 1.65 7.53 -91.86 4 7 2 81 392.507 4 ↓

Analogs

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Popular Name: 4-[1-(4-isobutylpiperazin-1-yl)-2,6-naphthyridin-3-yl]-N-tetrahydropyran-4-yl-pyridin-2-amine 4-[1-(4-isobutylpiperazin-1-yl)-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PKD1-1-E Polycystin-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 78 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PKD1_HUMAN P98161 Polycystin-1, Human 1 0.38 Binding ≤ 1μM
PKD1_HUMAN P98161 Polycystin-1, Human 1 0.38 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) 3.37 11.37 -46.2 2 7 1 68 447.607 6 ↓
Hi High (pH 8-9.5) 3.37 9.45 -8.78 1 7 0 66 446.599 6 ↓
Mid Mid (pH 6-8) 3.37 11.84 -87.94 3 7 2 69 448.615 6 ↓

Parameters Provided:

ring.id = 192413
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 = 192413 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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