UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2,6-difluoro-N-[3-[3-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrazolo[5,1-f]pyridazin-2-yl]phenyl 2,6-difluoro-N-[3-[3-[2-(3,4,5-t…

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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) 5.38 13.33 -36.41 2 11 0 125 609.593 9 ↓

Analogs

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Popular Name: 2,6-difluoro-N-[3-[3-[2-(4-morpholinoanilino)pyrimidin-4-yl]pyrazolo[5,1-f]pyridazin-2-yl]phenyl]ben 2,6-difluoro-N-[3-[3-[2-(4-morph…

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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) 5.69 14.1 -33.7 2 10 0 110 604.621 7 ↓

Analogs

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Popular Name: N-(2-diethylaminoethyl)-3-[(4-pyrazolo[5,1-f]pyridazin-3-ylpyrimidin-2-yl)amino]benzamide N-(2-diethylaminoethyl)-3-[(4-py…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CDK2-2-E Cyclin-dependent Kinase 2 (cluster #2 Of 5), Eukaryotic Eukaryotes 40 0.32 Binding ≤ 10μM
CDK4-2-E Cyclin-dependent Kinase 4 (cluster #2 Of 3), Eukaryotic Eukaryotes 8 0.35 Binding ≤ 10μM
GSK3B-1-E Glycogen Synthase Kinase-3 Beta (cluster #1 Of 7), Eukaryotic Eukaryotes 20 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 40 0.32 Binding ≤ 1μM
CDK4_HUMAN P11802 Cyclin-dependent Kinase 4, Human 8 0.35 Binding ≤ 1μM
GSK3B_HUMAN P49841 Glycogen Synthase Kinase-3 Beta, Human 20 0.34 Binding ≤ 1μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 40 0.32 Binding ≤ 10μM
CDK4_HUMAN P11802 Cyclin-dependent Kinase 4, Human 8 0.35 Binding ≤ 10μM
GSK3B_HUMAN P49841 Glycogen Synthase Kinase-3 Beta, Human 20 0.34 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) 2.93 10.69 -55.65 3 9 1 102 431.524 9 ↓

Parameters Provided:

ring.id = 8873
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 = 8873 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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