UCSF
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Analogs

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Popular Name: N-ethyl-1-[3-[2-(tetrahydropyran-4-ylamino)-4-pyridyl]-2,6-naphthyridin-1-yl]piperidine-4-carboxamid N-ethyl-1-[3-[2-(tetrahydropyran…

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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 83 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PKD1_HUMAN P98161 Polycystin-1, Human 3 0.35 Binding ≤ 1μM
PKD1_HUMAN P98161 Polycystin-1, Human 3 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) 2.61 8.43 -16.62 2 8 0 92 460.582 6 ↓
Mid Mid (pH 6-8) 2.61 8.9 -42.81 3 8 1 94 461.59 6 ↓

Analogs

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Popular Name: N-(2-hydroxyethyl)-1-[3-[2-(tetrahydropyran-4-ylamino)-4-pyridyl]-2,6-naphthyridin-1-yl]piperidine-4 N-(2-hydroxyethyl)-1-[3-[2-(tetr…

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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 60 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PKD1_HUMAN P98161 Polycystin-1, Human 2 0.35 Binding ≤ 1μM
PKD1_HUMAN P98161 Polycystin-1, Human 2 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) 1.60 5.12 -18.25 3 9 0 113 476.581 7 ↓
Mid Mid (pH 6-8) 1.60 5.6 -44.04 4 9 1 114 477.589 7 ↓

Analogs

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Popular Name: N-isopropyl-1-[3-[2-(tetrahydropyran-4-ylamino)-4-pyridyl]-2,6-naphthyridin-1-yl]piperidine-4-carbox N-isopropyl-1-[3-[2-(tetrahydrop…

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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 391 0.26 Binding ≤ 10μM
PKD2-1-E Polycystin-2 (cluster #1 Of 1), Eukaryotic Eukaryotes 16 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PKD1_HUMAN P98161 Polycystin-1, Human 3 0.34 Binding ≤ 1μM
PKD2_HUMAN Q13563 Polycystin-2, Human 16 0.31 Binding ≤ 1μM
PKD1_HUMAN P98161 Polycystin-1, Human 3 0.34 Binding ≤ 10μM
PKD2_HUMAN Q13563 Polycystin-2, Human 16 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) 2.91 9.23 -16.48 2 8 0 92 474.609 6 ↓
Mid Mid (pH 6-8) 2.91 9.7 -42.68 3 8 1 94 475.617 6 ↓

Analogs

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Popular Name: N-isobutyl-1-[3-[2-(tetrahydropyran-4-ylamino)-4-pyridyl]-2,6-naphthyridin-1-yl]piperidine-4-carboxa N-isobutyl-1-[3-[2-(tetrahydropy…

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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 228 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PKD1_HUMAN P98161 Polycystin-1, Human 2 0.34 Binding ≤ 1μM
PKD1_HUMAN P98161 Polycystin-1, Human 2 0.34 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) 3.36 9.95 -16.17 2 8 0 92 488.636 7 ↓
Mid Mid (pH 6-8) 3.36 10.42 -42.51 3 8 1 94 489.644 7 ↓

Parameters Provided:

ring.id = 192396
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 = 192396 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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