UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[[(3S)-3-amino-3H-pyrazolo[3,4-b]pyridin-6-yl]methyl]-2-[(2S)-5-(benzylsulfonylamino)-2-methyl-6-o N-[[(3S)-3-amino-3H-pyrazolo[3,4…

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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) 1.07 0.87 -59.31 5 11 1 161 484.562 8 ↓
Mid Mid (pH 6-8) 1.07 1.27 -121.61 6 11 2 162 485.57 8 ↓
Mid Mid (pH 6-8) 1.07 1.19 -155.36 6 11 2 162 485.57 8 ↓

Analogs

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Popular Name: N-[[5-[(3S)-3-(5-fluoro-1H-benzimidazol-2-yl)-3H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridyl]methyl]ethan N-[[5-[(3S)-3-(5-fluoro-1H-benzi…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CDK1-1-E Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CDK1_HUMAN P06493 Cyclin-dependent Kinase 1, Human 0.7 0.44 Binding ≤ 1μM
CDK1_HUMAN P06493 Cyclin-dependent Kinase 1, Human 0.7 0.44 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) 3.14 5.96 -54.4 3 7 1 96 388.43 5 ↓

Analogs

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Popular Name: N-[[5-[(3R)-3-(5-fluoro-1H-benzimidazol-2-yl)-3H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridyl]methyl]ethan N-[[5-[(3R)-3-(5-fluoro-1H-benzi…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CDK1-1-E Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CDK1_HUMAN P06493 Cyclin-dependent Kinase 1, Human 0.7 0.44 Binding ≤ 1μM
CDK1_HUMAN P06493 Cyclin-dependent Kinase 1, Human 0.7 0.44 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) 3.14 5.76 -59.02 3 7 1 96 388.43 5 ↓

Parameters Provided:

ring.id = 256384
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 = 256384 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=256384&filter.purchasability=annotated

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