UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: DDMS DDMS

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP4AA-2-E Cytochrome P450 4A1 (cluster #2 Of 2), Eukaryotic Eukaryotes 2000 0.40 Binding ≤ 10μM
CP4AE-2-E Cytochrome P450 4A3 (cluster #2 Of 2), Eukaryotic Eukaryotes 2000 0.40 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) 5.00 6.48 -38.9 0 4 -1 70 432.198 11 ↓
Lo Low (pH 4.5-6) 4.82 7.06 -16.5 1 4 0 63 433.206 11 ↓

Parameters Provided:

target.name = CP4AE-2-E
target.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 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 'CP4AE-2-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?target.name=CP4AE-2-E&target.type=B10&filter.purchasability=purchasable

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