UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3E)-3-[[4-methoxy-3-[(1R,2R,4S)-norbornan-2-yl]oxy-phenyl]methylene]-1-methyl-5-nitro-indolin-2-one (3E)-3-[[4-methoxy-3-[(1R,2R,4S)…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PDE4A-1-E Phosphodiesterase 4A (cluster #1 Of 3), Eukaryotic Eukaryotes 7100 0.23 Binding ≤ 10μM
PDE4B-1-E Phosphodiesterase 4B (cluster #1 Of 2), Eukaryotic Eukaryotes 7100 0.23 Binding ≤ 10μM
PDE4C-1-E Phosphodiesterase 4C (cluster #1 Of 2), Eukaryotic Eukaryotes 7100 0.23 Binding ≤ 10μM
PDE4D-1-E Phosphodiesterase 4D (cluster #1 Of 2), Eukaryotic Eukaryotes 7100 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PDE4A_HUMAN P27815 Phosphodiesterase 4A, Human 7100 0.23 Binding ≤ 10μM
PDE4B_HUMAN Q07343 Phosphodiesterase 4B, Human 7100 0.23 Binding ≤ 10μM
PDE4C_HUMAN Q08493 Phosphodiesterase 4C, Human 7100 0.23 Binding ≤ 10μM
PDE4D_HUMAN Q08499 Phosphodiesterase 4D, Human 7100 0.23 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) 4.31 12.56 -12.61 0 7 0 86 420.465 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3E)-3-[[4-methoxy-3-[(1R,2S,4S)-norbornan-2-yl]oxy-phenyl]methylene]-1-methyl-5-nitro-indolin-2-one (3E)-3-[[4-methoxy-3-[(1R,2S,4S)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PDE4A-1-E Phosphodiesterase 4A (cluster #1 Of 3), Eukaryotic Eukaryotes 7100 0.23 Binding ≤ 10μM
PDE4B-1-E Phosphodiesterase 4B (cluster #1 Of 2), Eukaryotic Eukaryotes 7100 0.23 Binding ≤ 10μM
PDE4C-1-E Phosphodiesterase 4C (cluster #1 Of 2), Eukaryotic Eukaryotes 7100 0.23 Binding ≤ 10μM
PDE4D-1-E Phosphodiesterase 4D (cluster #1 Of 2), Eukaryotic Eukaryotes 7100 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PDE4A_HUMAN P27815 Phosphodiesterase 4A, Human 7100 0.23 Binding ≤ 10μM
PDE4B_HUMAN Q07343 Phosphodiesterase 4B, Human 7100 0.23 Binding ≤ 10μM
PDE4C_HUMAN Q08493 Phosphodiesterase 4C, Human 7100 0.23 Binding ≤ 10μM
PDE4D_HUMAN Q08499 Phosphodiesterase 4D, Human 7100 0.23 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) 4.31 12.65 -12.72 0 7 0 86 420.465 5 ↓

Parameters Provided:

ring.id = 148573
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 = 148573 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=148573&filter.purchasability=annotated

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