UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[4-[(2S)-2-(imidazol-1-ylmethyl)morpholin-4-yl]sulfonylphenyl]ethanone 1-[4-[(2S)-2-(imidazol-1-ylmethy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 67 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 66.5 0.42 Binding ≤ 1μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 66.5 0.42 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) 0.66 5.83 -18.47 0 7 0 82 349.412 5 ↓
Mid Mid (pH 6-8) 0.66 6.42 -42.88 1 7 1 83 350.42 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[(2R)-2-(imidazol-1-ylmethyl)morpholin-4-yl]sulfonylphenyl]ethanone 1-[4-[(2R)-2-(imidazol-1-ylmethy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 67 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 66.5 0.42 Binding ≤ 1μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 66.5 0.42 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) 0.66 5.82 -18.04 0 7 0 82 349.412 5 ↓
Mid Mid (pH 6-8) 0.66 6.42 -44.17 1 7 1 83 350.42 5 ↓

Parameters Provided:

ring.id = 93427
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 = 93427 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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