UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

836426
836426
3824412
3824412
3917255
3917255
3923492
3923492
3923493
3923493

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S,4R,5S)-2-[5,6-dichloro-2-(isopropylamino)benzimidazol-1-yl]-5-methylol-tetrahydrofuran-3,4-di (2R,3S,4R,5S)-2-[5,6-dichloro-2-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50530-1-O Human Herpesvirus 5 (cluster #1 Of 5), Other Other 100 0.41 Functional ≤ 10μM
Z80954-1-O HFF (Foreskin Fibroblasts) (cluster #1 Of 4), Other Other 450 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80954 Z80954 HFF (Foreskin Fibroblasts) 330 0.38 Functional ≤ 10μM
Z50530 Z50530 Human Herpesvirus 5 100 0.41 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) 2.45 1.06 -13.03 4 7 0 100 376.24 4 ↓
Mid Mid (pH 6-8) 2.45 1.4 -34.23 5 7 1 101 377.248 4 ↓

Analogs

1728336
1728336
3797914
3797914
3941807
3941807
5086460
5086460
5086461
5086461

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R,4S,5S)-2-methylol-5-(2,5,6-trichlorobenzimidazol-1-yl)tetrahydrofuran-3,4-diol (2S,3R,4S,5S)-2-methylol-5-(2,5,…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50530-1-O Human Herpesvirus 5 (cluster #1 Of 5), Other Other 2900 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50530 Z50530 Human Herpesvirus 5 2900 0.37 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) 2.60 -1.48 -13.04 3 6 0 88 353.589 2 ↓

Analogs

32138371
32138371
5890071
5890071

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R,4S,5S)-2-(5,6-dichloro-2-methylsulfanyl-benzimidazol-1-yl)-5-(hydroxymethyl)tetrahydrofuran-3 (2S,3R,4S,5S)-2-(5,6-dichloro-2-…

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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) 2.52 -0.42 -13.54 3 6 0 88 365.238 3 ↓

Parameters Provided:

ring.id = 221010
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 = 221010 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=221010&filter.purchasability=annotated

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