UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4-chlorophenyl)-bis-sulfanyl-BLAHdiol (4-chlorophenyl)-bis-sulfanyl-BL…

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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) 2.24 2.2 -77.47 2 7 -2 113 390.833 1 ↓
Mid Mid (pH 6-8) 1.78 3.23 -33.99 3 7 -1 110 391.841 1 ↓
Lo Low (pH 4.5-6) 1.32 4.28 -22.11 4 7 0 107 392.849 1 ↓

Analogs

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Popular Name: V-165 V-165

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 8900 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 8900 0.26 Functional ≤ 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) 1.52 0.41 -73.36 2 10 -2 159 401.385 2 ↓
Mid Mid (pH 6-8) 1.06 1.45 -36.34 3 10 -1 155 402.393 2 ↓
Lo Low (pH 4.5-6) 0.60 2.51 -31.33 4 10 0 152 403.401 2 ↓

Parameters Provided:

ring.id = 228665
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 = 228665 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=228665&filter.purchasability=annotated

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