UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

364354
364354

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Popular Name: Triadimefon Triadimefon

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP3A4-3-E Cytochrome P450 3A4 (cluster #3 Of 4), Eukaryotic Eukaryotes 9290 0.35 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 9289.66387 0.35 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) 2.67 8.83 -7.67 0 5 0 57 293.754 5 ↓

Analogs

495199
495199

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Popular Name: (2S)-2-[(R)-(4-chlorophenoxy)-(1,2,4-triazol-1-yl)methyl]-3-methyl-butyronitrile (2S)-2-[(R)-(4-chlorophenoxy)-(1…

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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) 3.83 3.11 -17.79 0 5 0 63 290.754 5 ↓

Parameters Provided:

ring.id = 529
filter.purchasability = annotated
page.format = targets
page.num = 1

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 hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 529 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=529&filter.purchasability=annotated

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