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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
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Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-anilino-4-pyridyl)-6-piperazin-1-yl-pyridine-4-carbonitrile 2-(2-anilino-4-pyridyl)-6-pipera…

Find On: PubMed — Wikipedia — Google

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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 5 0.43 Binding ≤ 10μM
PKD2-1-E Polycystin-2 (cluster #1 Of 1), Eukaryotic Eukaryotes 35 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PKD1_HUMAN P98161 Polycystin-1, Human 378 0.33 Binding ≤ 1μM
PKD2_HUMAN Q13563 Polycystin-2, Human 35 0.39 Binding ≤ 1μM
PKD1_HUMAN P98161 Polycystin-1, Human 378 0.33 Binding ≤ 10μM
PKD2_HUMAN Q13563 Polycystin-2, Human 35 0.39 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) 3.08 10.12 -52.61 3 6 1 81 357.441 4 ↓
Hi High (pH 8-9.5) 3.08 8.85 -8.89 2 6 0 77 356.433 4 ↓
Lo Low (pH 4.5-6) 3.08 9.79 -90.4 4 6 2 83 358.449 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-anilino-4-pyridyl)-6-piperazin-1-yl-pyridine-4-carboxamide 2-(2-anilino-4-pyridyl)-6-pipera…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 24 0.38 Binding ≤ 10μM
PKD2-1-E Polycystin-2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PKD1_HUMAN P98161 Polycystin-1, Human 1 0.45 Binding ≤ 1μM
PKD2_HUMAN Q13563 Polycystin-2, Human 1 0.45 Binding ≤ 1μM
PKD1_HUMAN P98161 Polycystin-1, Human 1 0.45 Binding ≤ 10μM
PKD2_HUMAN Q13563 Polycystin-2, Human 1 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) 2.14 6.52 -51.71 5 7 1 101 375.456 5 ↓
Hi High (pH 8-9.5) 2.14 5.25 -13.25 4 7 0 96 374.448 5 ↓
Lo Low (pH 4.5-6) 2.14 6.2 -91.56 6 7 2 102 376.464 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-(2-chloroanilino)-4-pyridyl]-6-piperazin-1-yl-pyridine-4-carboxamide 2-[2-(2-chloroanilino)-4-pyridyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 478 0.31 Binding ≤ 10μM
PKD2-1-E Polycystin-2 (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PKD1_HUMAN P98161 Polycystin-1, Human 1 0.43 Binding ≤ 1μM
PKD2_HUMAN Q13563 Polycystin-2, Human 8 0.39 Binding ≤ 1μM
PKD1_HUMAN P98161 Polycystin-1, Human 1 0.43 Binding ≤ 10μM
PKD2_HUMAN Q13563 Polycystin-2, Human 8 0.39 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) 2.77 7.22 -50.35 5 7 1 101 409.901 5 ↓
Hi High (pH 8-9.5) 2.77 5.94 -13.35 4 7 0 96 408.893 5 ↓
Lo Low (pH 4.5-6) 2.77 6.8 -92.69 6 7 2 102 410.909 5 ↓

Parameters Provided:

ring.id = 189870
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 = 189870 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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