UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

33816304
33816304
40743345
40743345
40743347
40743347
13911656
13911656

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Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50518-3-O Human Herpesvirus 4 (cluster #3 Of 5), Other Other 3000 0.23 Functional ≤ 10μM
Z50530-1-O Human Herpesvirus 5 (cluster #1 Of 5), Other Other 3000 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50518 Z50518 Human Herpesvirus 4 3000 0.23 Functional ≤ 10μM
Z50530 Z50530 Human Herpesvirus 5 3000 0.23 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) 0.72 9.43 -23.6 4 12 0 164 488.441 11 ↓
Mid Mid (pH 6-8) 0.72 9.35 -54.42 5 12 1 168 489.449 11 ↓
Mid Mid (pH 6-8) 0.72 9.34 -54.09 5 12 1 168 489.449 11 ↓

Analogs

40743345
40743345
40743347
40743347
33816303
33816303

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50518-3-O Human Herpesvirus 4 (cluster #3 Of 5), Other Other 3000 0.23 Functional ≤ 10μM
Z50530-1-O Human Herpesvirus 5 (cluster #1 Of 5), Other Other 3000 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50518 Z50518 Human Herpesvirus 4 3000 0.23 Functional ≤ 10μM
Z50530 Z50530 Human Herpesvirus 5 3000 0.23 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) 0.72 9.25 -24.92 4 12 0 164 488.441 11 ↓
Mid Mid (pH 6-8) 0.72 9.11 -55.29 5 12 1 168 489.449 11 ↓
Mid Mid (pH 6-8) 0.72 8.83 -50.44 5 12 1 168 489.449 11 ↓

Parameters Provided:

ring.id = 13697
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 = 13697 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=13697&filter.purchasability=annotated

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