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Popular Name: N-[2-methyl-4-(2-morpholinoethyl)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine N-[2-methyl-4-(2-morpholinoethyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNB1-1-E G2/mitotic-specific Cyclin B1 (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.39 Binding ≤ 10μM
CCNB2-1-E G2/mitotic-specific Cyclin B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.39 Binding ≤ 10μM
CCNB3-1-E G2/mitotic-specific Cyclin B3 (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.39 Binding ≤ 10μM
CDK1-1-E Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 2 0.39 Binding ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 3 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CDK1_HUMAN P06493 Cyclin-dependent Kinase 1, Human 1.9 0.39 Binding ≤ 1μM
CCNB1_HUMAN P14635 G2/mitotic-specific Cyclin B1, Human 1.9 0.39 Binding ≤ 1μM
CCNB2_HUMAN O95067 G2/mitotic-specific Cyclin B2, Human 1.9 0.39 Binding ≤ 1μM
CCNB3_HUMAN Q8WWL7 G2/mitotic-specific Cyclin B3, Human 1.9 0.39 Binding ≤ 1μM
CDK1_HUMAN P06493 Cyclin-dependent Kinase 1, Human 1.9 0.39 Binding ≤ 10μM
CCNB1_HUMAN P14635 G2/mitotic-specific Cyclin B1, Human 1.9 0.39 Binding ≤ 10μM
CCNB2_HUMAN O95067 G2/mitotic-specific Cyclin B2, Human 1.9 0.39 Binding ≤ 10μM
CCNB3_HUMAN Q8WWL7 G2/mitotic-specific Cyclin B3, Human 1.9 0.39 Binding ≤ 10μM
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 3 0.38 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) 3.68 10.82 -14.77 2 7 0 79 414.513 6 ↓
Mid Mid (pH 6-8) 3.68 13.09 -49.6 3 7 1 80 415.521 6 ↓

Parameters Provided:

ring.id = 60817
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 = 60817 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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