UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

40951123
40951123

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Popular Name: 3-[3-chloro-5-[5-[[(1R)-1-phenylethyl]amino]isoxazolo[5,4-c]pyridin-3-yl]phenyl]propanamide 3-[3-chloro-5-[5-[[(1R)-1-phenyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PLK1-1-E Serine/threonine-protein Kinase PLK1 (cluster #1 Of 1), Eukaryotic Eukaryotes 51 0.34 Binding ≤ 10μM
PLK2-1-E Serine/threonine-protein Kinase PLK2 (cluster #1 Of 1), Eukaryotic Eukaryotes 172 0.32 Binding ≤ 10μM
PLK3-1-E Serine/threonine-protein Kinase PLK3 (cluster #1 Of 1), Eukaryotic Eukaryotes 1382 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PLK1_HUMAN P53350 Serine/threonine-protein Kinase PLK1, Human 51 0.34 Binding ≤ 1μM
PLK2_HUMAN Q9NYY3 Serine/threonine-protein Kinase PLK2, Human 172 0.32 Binding ≤ 1μM
PLK1_HUMAN P53350 Serine/threonine-protein Kinase PLK1, Human 51 0.34 Binding ≤ 10μM
PLK2_HUMAN Q9NYY3 Serine/threonine-protein Kinase PLK2, Human 172 0.32 Binding ≤ 10μM
PLK3_HUMAN Q9H4B4 Serine/threonine-protein Kinase PLK3, Human 1382 0.27 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) 4.50 8.62 -11.98 3 6 0 94 420.9 7 ↓

Analogs

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Popular Name: 3-(3-chlorophenyl)-N-[(1R)-1-phenylethyl]isoxazolo[5,4-c]pyridin-5-amine 3-(3-chlorophenyl)-N-[(1R)-1-phe…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PLK1-1-E Serine/threonine-protein Kinase PLK1 (cluster #1 Of 1), Eukaryotic Eukaryotes 625 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PLK1_HUMAN P53350 Serine/threonine-protein Kinase PLK1, Human 625 0.35 Binding ≤ 1μM
PLK1_HUMAN P53350 Serine/threonine-protein Kinase PLK1, Human 625 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) 5.12 10.35 -9.19 1 4 0 51 349.821 4 ↓

Analogs

40951784
40951784

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Popular Name: 3-(3,5-dimethylphenyl)-N-[(1R)-1-phenylethyl]isoxazolo[5,4-c]pyridin-5-amine 3-(3,5-dimethylphenyl)-N-[(1R)-1…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PLK1-1-E Serine/threonine-protein Kinase PLK1 (cluster #1 Of 1), Eukaryotic Eukaryotes 330 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PLK1_HUMAN P53350 Serine/threonine-protein Kinase PLK1, Human 330 0.35 Binding ≤ 1μM
PLK1_HUMAN P53350 Serine/threonine-protein Kinase PLK1, Human 330 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) 5.29 11.17 -8.33 1 4 0 51 343.43 4 ↓

Analogs

40951784
40951784

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Popular Name: 3-(m-tolyl)-N-[(1R)-1-phenylethyl]isoxazolo[5,4-c]pyridin-5-amine 3-(m-tolyl)-N-[(1R)-1-phenylethy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PLK1-1-E Serine/threonine-protein Kinase PLK1 (cluster #1 Of 1), Eukaryotic Eukaryotes 549 0.35 Binding ≤ 10μM
PLK2-1-E Serine/threonine-protein Kinase PLK2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1449 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PLK1_HUMAN P53350 Serine/threonine-protein Kinase PLK1, Human 549 0.35 Binding ≤ 1μM
PLK1_HUMAN P53350 Serine/threonine-protein Kinase PLK1, Human 549 0.35 Binding ≤ 10μM
PLK2_HUMAN Q9NYY3 Serine/threonine-protein Kinase PLK2, Human 1449 0.33 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) 4.89 10.52 -8.6 1 4 0 51 329.403 4 ↓

Parameters Provided:

ring.id = 168129
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 = 168129 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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