UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: R-115866 R-115866

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP26A-1-E Cytochrome P450 26A1 (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.43 Binding ≤ 10μM
Z102178-1-O Liver Microsomes (cluster #1 Of 2), Other Other 9000 0.26 Functional ≤ 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) 5.72 13.94 -13.39 1 5 0 56 377.517 7 ↓

Analogs

11687637
11687637

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Popular Name: R-75251 R-75251

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 5 0.53 Binding ≤ 10μM
CP26A-1-E Cytochrome P450 26A1 (cluster #1 Of 1), Eukaryotic Eukaryotes 7000 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) 3.29 11.77 -45.2 2 4 1 48 309.78 3 ↓

Analogs

5425356
5425356

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Popular Name: R-75251 R-75251

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 5 0.53 Binding ≤ 10μM
CP26A-1-E Cytochrome P450 26A1 (cluster #1 Of 1), Eukaryotic Eukaryotes 7000 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) 3.29 11.75 -42.76 2 4 1 48 309.78 3 ↓
Mid Mid (pH 6-8) 3.29 10.8 -13.36 1 4 0 47 308.772 3 ↓
Lo Low (pH 4.5-6) 3.29 12.23 -90.04 3 4 2 49 310.788 3 ↓

Parameters Provided:

annotation.name = CP26A_HUMAN
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 'CP26A\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?annotation.name=CP26A_HUMAN&filter.purchasability=purchasable

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