UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

3939521
3939521

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Popular Name: 3-[(1S)-1-(2-chlorophenyl)ethoxy]-5-(6-methoxybenzimidazol-1-yl)thiophene-2-carboxamide 3-[(1S)-1-(2-chlorophenyl)ethoxy…

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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 1 0.43 Binding ≤ 10μM
PLK3-1-E Serine/threonine-protein Kinase PLK3 (cluster #1 Of 1), Eukaryotic Eukaryotes 35 0.36 Binding ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 321 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PLK1_HUMAN P53350 Serine/threonine-protein Kinase PLK1, Human 1 0.43 Binding ≤ 1μM
PLK3_HUMAN Q9H4B4 Serine/threonine-protein Kinase PLK3, Human 35 0.36 Binding ≤ 1μM
PLK1_HUMAN P53350 Serine/threonine-protein Kinase PLK1, Human 1 0.43 Binding ≤ 10μM
PLK3_HUMAN Q9H4B4 Serine/threonine-protein Kinase PLK3, Human 35 0.36 Binding ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 321 0.31 Functional ≤ 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) 4.64 9.63 -13.47 2 6 0 79 427.913 6 ↓
Lo Low (pH 4.5-6) 4.64 10.1 -45.07 3 6 1 81 428.921 6 ↓

Analogs

40954961
40954961

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Popular Name: 5-(6-methoxybenzimidazol-1-yl)-3-[(1S)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide 5-(6-methoxybenzimidazol-1-yl)-3…

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 3 0.37 Binding ≤ 10μM
PLK3-1-E Serine/threonine-protein Kinase PLK3 (cluster #1 Of 1), Eukaryotic Eukaryotes 41 0.32 Binding ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 476 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PLK1_HUMAN P53350 Serine/threonine-protein Kinase PLK1, Human 3 0.37 Binding ≤ 1μM
PLK3_HUMAN Q9H4B4 Serine/threonine-protein Kinase PLK3, Human 41 0.32 Binding ≤ 1μM
PLK1_HUMAN P53350 Serine/threonine-protein Kinase PLK1, Human 3 0.37 Binding ≤ 10μM
PLK3_HUMAN Q9H4B4 Serine/threonine-protein Kinase PLK3, Human 41 0.32 Binding ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 476 0.28 Functional ≤ 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) 4.86 9.85 -13.58 2 6 0 79 461.465 7 ↓
Lo Low (pH 4.5-6) 4.86 10.32 -43.99 3 6 1 81 462.473 7 ↓

Parameters Provided:

ring.id = 168861
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 = 168861 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=168861&filter.purchasability=annotated

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