UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

40972410
40972410

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Popular Name: (6S)-2-(2-aminopyrimidin-4-yl)-6-isopropyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (6S)-2-(2-aminopyrimidin-4-yl)-6…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CDC7-1-E Cell Division Cycle 7-related Protein Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 12 0.55 Binding ≤ 10μM
Z81034-1-O A2780 (Ovarian Carcinoma Cells) (cluster #1 Of 10), Other Other 1300 0.41 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CDC7_HUMAN O00311 Cell Division Cycle 7-related Protein Kinase, Human 12 0.55 Binding ≤ 1μM
CDC7_HUMAN O00311 Cell Division Cycle 7-related Protein Kinase, Human 12 0.55 Binding ≤ 10μM
Z81034 Z81034 A2780 (Ovarian Carcinoma Cells) 1300 0.41 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) 0.79 4.06 -18.81 4 6 0 97 271.324 2 ↓

Analogs

40972409
40972409

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Popular Name: (6R)-2-(2-aminopyrimidin-4-yl)-6-isopropyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (6R)-2-(2-aminopyrimidin-4-yl)-6…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CDC7-1-E Cell Division Cycle 7-related Protein Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 12 0.55 Binding ≤ 10μM
Z81034-1-O A2780 (Ovarian Carcinoma Cells) (cluster #1 Of 10), Other Other 1300 0.41 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CDC7_HUMAN O00311 Cell Division Cycle 7-related Protein Kinase, Human 12 0.55 Binding ≤ 1μM
CDC7_HUMAN O00311 Cell Division Cycle 7-related Protein Kinase, Human 12 0.55 Binding ≤ 10μM
Z81034 Z81034 A2780 (Ovarian Carcinoma Cells) 1300 0.41 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) 0.79 4.1 -18.78 4 6 0 97 271.324 2 ↓

Parameters Provided:

ring.id = 519598
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 = 519598 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=519598&filter.purchasability=annotated

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