UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

14951431
14951431

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Popular Name: (5S)-N-[(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxyphenyl)sulfonyl-[[(2S)-tetrahydrofuran-2-yl]methyl]a (5S)-N-[(1S,2R)-1-benzyl-2-hydro…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral Viruses 42 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 42 0.23 Binding ≤ 1μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 42 0.23 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) 3.34 7.93 -30.97 2 11 0 135 623.728 13 ↓

Analogs

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Popular Name: (5S)-N-[(1S,2R)-1-benzyl-2-hydroxy-3-[(4-methoxyphenyl)sulfonyl-[[(2R)-tetrahydrofuran-2-yl]methyl]a (5S)-N-[(1S,2R)-1-benzyl-2-hydro…

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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) 3.36 8.77 -33.83 2 11 0 135 623.728 13 ↓

Parameters Provided:

ring.id = 67154
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 = 67154 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=67154&filter.purchasability=annotated

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