UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: Bergamotine Bergamotine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2B1-1-E Cytochrome P450 2B1 (cluster #1 Of 2), Eukaryotic Eukaryotes 2400 0.31 ADME/T ≤ 10μM
CP2B4-1-E Cytochrome P450 2B4 (cluster #1 Of 1), Eukaryotic Eukaryotes 2800 0.31 ADME/T ≤ 10μM
CP2B6-1-E Cytochrome P450 2B6 (cluster #1 Of 4), Eukaryotic Eukaryotes 5200 0.30 ADME/T ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 7700 0.29 ADME/T ≤ 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) 5.80 12.27 -9.52 0 4 0 53 338.403 6 ↓

Analogs

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Popular Name: 4-((4-Hydroxyphenyl)amino)-4-oxobutanoic acid 4-((4-Hydroxyphenyl)amino)-4-oxo…

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And 13 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP1A1-1-E Cytochrome P450 1A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 2250 0.53 ADME/T ≤ 10μM
CP2B1-2-E Cytochrome P450 2B1 (cluster #2 Of 2), Eukaryotic Eukaryotes 1120 0.56 ADME/T ≤ 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) 0.42 1.12 -49.46 2 5 -1 89 208.193 4 ↓

Parameters Provided:

annotation.name = CP2B1_RAT
anotation.type = A10
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 'CP2B1\\_RAT' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?annotation.name=CP2B1_RAT&filter.purchasability=purchasable

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