UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

1530818
1530818

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Popular Name: pyrene pyrene

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP1A1-2-E Cytochrome P450 1A1 (cluster #2 Of 3), Eukaryotic Eukaryotes 41 0.65 ADME/T ≤ 10μM
CP1A2-2-E Cytochrome P450 1A2 (cluster #2 Of 3), Eukaryotic Eukaryotes 7 0.71 ADME/T ≤ 10μM
CP1B1-2-E Cytochrome P450 1B1 (cluster #2 Of 3), Eukaryotic Eukaryotes 2 0.76 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) 4.88 9.9 -7.64 0 0 0 0 202.256 0 ↓

Parameters Provided:

target.name = CP1B1-2-E
target.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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'CP1B1-2-E' AND t.atype_fk = 4 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=CP1B1-2-E&target.type=A10&filter.purchasability=purchasable

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