UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methyl-4-piperidyl]-2-(1-piperidyl)chromen-4-one 5,7-dihydroxy-8-[(3S,4R)-3-hydro…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNE1-1-E G1/S-specific Cyclin E1 (cluster #1 Of 2), Eukaryotic Eukaryotes 9690 0.26 Binding ≤ 10μM
CCNE2-1-E G1/S-specific Cyclin E2 (cluster #1 Of 2), Eukaryotic Eukaryotes 9690 0.26 Binding ≤ 10μM
CDK2-1-E Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 9690 0.26 Binding ≤ 10μM
Z104295-1-O Cyclin-dependent Kinase 4/cyclin D1 (cluster #1 Of 2), Other Other 3700 0.28 Binding ≤ 10μM
Z104296-1-O Cyclin-dependent Kinase 1/cyclin B1 (cluster #1 Of 2), Other Other 2500 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104296 Z104296 Cyclin-dependent Kinase 1/cyclin B1 2500 0.29 Binding ≤ 10μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 9690 0.26 Binding ≤ 10μM
Z104295 Z104295 Cyclin-dependent Kinase 4/cyclin D1 3700 0.28 Binding ≤ 10μM
CCNE1_HUMAN P24864 G1/S-specific Cyclin E1, Human 9690 0.26 Binding ≤ 10μM
CCNE2_HUMAN O96020 G1/S-specific Cyclin E2, Human 9690 0.26 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) -1.55 2.6 -86.71 5 7 2 101 376.453 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5,7-dihydroxy-8-[(3S,4S)-3-hydroxy-1-methyl-4-piperidyl]-2-(1-piperidyl)chromen-4-one 5,7-dihydroxy-8-[(3S,4S)-3-hydro…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNE1-1-E G1/S-specific Cyclin E1 (cluster #1 Of 2), Eukaryotic Eukaryotes 9690 0.26 Binding ≤ 10μM
CCNE2-1-E G1/S-specific Cyclin E2 (cluster #1 Of 2), Eukaryotic Eukaryotes 9690 0.26 Binding ≤ 10μM
CDK2-1-E Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 9690 0.26 Binding ≤ 10μM
Z104295-1-O Cyclin-dependent Kinase 4/cyclin D1 (cluster #1 Of 2), Other Other 3700 0.28 Binding ≤ 10μM
Z104296-1-O Cyclin-dependent Kinase 1/cyclin B1 (cluster #1 Of 2), Other Other 2500 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104296 Z104296 Cyclin-dependent Kinase 1/cyclin B1 2500 0.29 Binding ≤ 10μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 9690 0.26 Binding ≤ 10μM
Z104295 Z104295 Cyclin-dependent Kinase 4/cyclin D1 3700 0.28 Binding ≤ 10μM
CCNE1_HUMAN P24864 G1/S-specific Cyclin E1, Human 9690 0.26 Binding ≤ 10μM
CCNE2_HUMAN O96020 G1/S-specific Cyclin E2, Human 9690 0.26 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) -1.55 1.6 -81.22 5 7 2 101 376.453 1 ↓
Hi High (pH 8-9.5) 2.04 3.48 -55.41 4 7 1 99 375.445 2 ↓

Parameters Provided:

ring.id = 60777
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 = 60777 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=60777&filter.purchasability=annotated

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