UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-benzyloxy-5-[6-[(1-methyl-4-piperidyl)oxy]benzimidazol-1-yl]thiophene-2-carboxamide 3-benzyloxy-5-[6-[(1-methyl-4-pi…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NEK2-1-E Serine/threonine-protein Kinase NEK2 (cluster #1 Of 1), Eukaryotic Eukaryotes 5430 0.22 Binding ≤ 10μM
PLK1-1-E Serine/threonine-protein Kinase PLK1 (cluster #1 Of 1), Eukaryotic Eukaryotes 69 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PLK1_HUMAN P53350 Serine/threonine-protein Kinase PLK1, Human 69 0.30 Binding ≤ 1μM
NEK2_HUMAN P51955 Serine/threonine-protein Kinase NEK2, Human 5430 0.22 Binding ≤ 10μM
PLK1_HUMAN P53350 Serine/threonine-protein Kinase PLK1, Human 69 0.30 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) 3.34 11.9 -51.77 3 7 1 84 463.583 7 ↓
Hi High (pH 8-9.5) 3.34 9.52 -14.48 2 7 0 83 462.575 7 ↓
Lo Low (pH 4.5-6) 3.34 12.38 -97.97 4 7 2 85 464.591 7 ↓

Analogs

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Popular Name: 5-[6-[(1-methyl-4-piperidyl)oxy]benzimidazol-1-yl]-3-[(1S)-1-phenylethoxy]thiophene-2-carboxamide 5-[6-[(1-methyl-4-piperidyl)oxy]…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NEK2-1-E Serine/threonine-protein Kinase NEK2 (cluster #1 Of 1), Eukaryotic Eukaryotes 6570 0.21 Binding ≤ 10μM
PLK1-1-E Serine/threonine-protein Kinase PLK1 (cluster #1 Of 1), Eukaryotic Eukaryotes 66 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PLK1_HUMAN P53350 Serine/threonine-protein Kinase PLK1, Human 66 0.30 Binding ≤ 1μM
NEK2_HUMAN P51955 Serine/threonine-protein Kinase NEK2, Human 6570 0.21 Binding ≤ 10μM
PLK1_HUMAN P53350 Serine/threonine-protein Kinase PLK1, Human 66 0.30 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) 3.70 12.52 -52.63 3 7 1 84 477.61 7 ↓
Hi High (pH 8-9.5) 3.70 10.13 -14.08 2 7 0 83 476.602 7 ↓
Lo Low (pH 4.5-6) 3.70 12.99 -100.67 4 7 2 85 478.618 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[6-[(1-methyl-4-piperidyl)oxy]benzimidazol-1-yl]-3-[(1R)-1-phenylethoxy]thiophene-2-carboxamide 5-[6-[(1-methyl-4-piperidyl)oxy]…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NEK2-1-E Serine/threonine-protein Kinase NEK2 (cluster #1 Of 1), Eukaryotic Eukaryotes 6570 0.21 Binding ≤ 10μM
PLK1-1-E Serine/threonine-protein Kinase PLK1 (cluster #1 Of 1), Eukaryotic Eukaryotes 66 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PLK1_HUMAN P53350 Serine/threonine-protein Kinase PLK1, Human 66 0.30 Binding ≤ 1μM
NEK2_HUMAN P51955 Serine/threonine-protein Kinase NEK2, Human 6570 0.21 Binding ≤ 10μM
PLK1_HUMAN P53350 Serine/threonine-protein Kinase PLK1, Human 66 0.30 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) 3.70 12.5 -52.53 3 7 1 84 477.61 7 ↓
Hi High (pH 8-9.5) 3.70 10.12 -14.27 2 7 0 83 476.602 7 ↓
Lo Low (pH 4.5-6) 3.70 12.98 -100.84 4 7 2 85 478.618 7 ↓

Parameters Provided:

ring.id = 471926
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 = 471926 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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