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Popular Name: 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-[1-(2-morpholinoethyl)pyrazol-4-yl]benzimidazol-1-yl]thiophen 3-[(1R)-1-(2-chlorophenyl)ethoxy…

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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 1 0.32 Binding ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 2100 0.20 ADME/T ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 20 0.27 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 0.32 Binding ≤ 1μM
PLK1_HUMAN P53350 Serine/threonine-protein Kinase PLK1, Human 1 0.32 Binding ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 20 0.27 Functional ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 2100 0.20 ADME/T ≤ 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) 4.63 10.97 -18.53 2 9 0 100 577.11 9 ↓
Mid Mid (pH 6-8) 4.63 13.24 -56.5 3 9 1 102 578.118 9 ↓
Lo Low (pH 4.5-6) 4.63 13.72 -98.01 4 9 2 103 579.126 9 ↓

Parameters Provided:

ring.id = 191665
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 = 191665 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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