UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-[(E)-2-(1,3-benzodioxol-5-yl)vinyl]aniline 3-[(E)-2-(1,3-benzodioxol-5-yl)v…

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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) 3.44 5.88 -7.01 2 3 0 44 239.274 2 ↓

Analogs

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Popular Name: 4-[(E)-2-(1,3-benzodioxol-5-yl)vinyl]aniline 4-[(E)-2-(1,3-benzodioxol-5-yl)v…

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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 8490 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 8490 0.39 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) 3.46 5.88 -7.11 2 3 0 44 239.274 2 ↓

Analogs

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Popular Name: 4-chloro-6-[(E)-2-nitro-2-phenyl-vinyl]-1,3-benzodioxole 4-chloro-6-[(E)-2-nitro-2-phenyl…

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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) 4.27 8.87 -8.51 0 5 0 64 303.701 3 ↓

Analogs

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Popular Name: 5-[(E)-2-nitro-2-phenyl-vinyl]-1,3-benzodioxole 5-[(E)-2-nitro-2-phenyl-vinyl]-1…

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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) 3.66 8.34 -7.96 0 5 0 64 269.256 3 ↓

Analogs

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Popular Name: 4-bromo-6-[(E)-2-nitro-2-phenyl-vinyl]-1,3-benzodioxole 4-bromo-6-[(E)-2-nitro-2-phenyl-…

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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) 4.40 8.96 -8.34 0 5 0 64 348.152 3 ↓

Analogs

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Popular Name: 6-[(E)-styryl]-1,3-benzodioxole-5-carboxamide 6-[(E)-styryl]-1,3-benzodioxole-…

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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) 2.95 4.76 -9.74 2 4 0 62 267.284 3 ↓

Parameters Provided:

ring.id = 40866
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 = 40866 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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