UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 7-[(E)-3-methyl-5-[(1R,4S,5R)-4,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-5-yl]pent-2-enoxy]chromen-2- 7-[(E)-3-methyl-5-[(1R,4S,5R)-4,…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SQHC-1-B Squalene-hopene Cyclase (cluster #1 Of 2), Bacterial Bacteria 7000 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) 5.85 12.15 -15.73 0 4 0 49 382.5 6 ↓

Analogs

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Popular Name: R048-8071 R048-8071

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAS1-1-E Cycloartenol Synthase (cluster #1 Of 1), Eukaryotic Eukaryotes 1750 0.29 Binding ≤ 10μM
ERG7-1-E Lanosterol Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 7 0.41 Binding ≤ 10μM
SQHC-2-B Squalene-hopene Cyclase (cluster #2 Of 2), Bacterial Bacteria 60 0.36 Binding ≤ 10μM
ERG7-1-F Lanosterol Synthase (cluster #1 Of 2), Fungal Fungi 210 0.33 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) 6.58 14.52 -40.4 1 3 1 31 449.384 12 ↓
Hi High (pH 8-9.5) 6.58 12.19 -6.86 0 3 0 30 448.376 12 ↓

Analogs

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Popular Name: BIBB515 BIBB515

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAS1-1-E Cycloartenol Synthase (cluster #1 Of 1), Eukaryotic Eukaryotes 2500 0.29 Binding ≤ 10μM
ERG7-1-E Lanosterol Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 36 0.39 Binding ≤ 10μM
SQHC-2-B Squalene-hopene Cyclase (cluster #2 Of 2), Bacterial Bacteria 2800 0.29 Binding ≤ 10μM
ERG7-1-F Lanosterol Synthase (cluster #1 Of 2), Fungal Fungi 670 0.32 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) 4.01 -3.31 -10.2 0 4 0 41 380.875 3 ↓

Parameters Provided:

annotation.name = SQHC_ALIAD
anotation.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'SQHC\\_ALIAD' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?annotation.name=SQHC_ALIAD&filter.purchasability=purchasable

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