UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

35877241
35877241

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Popular Name: methyl methyl

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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) 2.67 10.38 -41.29 0 7 -1 101 400.451 5 ↓
Hi High (pH 8-9.5) 3.25 10.03 -115.25 0 7 -2 107 399.443 5 ↓
Hi High (pH 8-9.5) 4.00 10.99 -63.43 1 7 -1 101 400.451 6 ↓

Analogs

35877241
35877241

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 10.38 -41.46 0 7 -1 101 400.451 5 ↓
Hi High (pH 8-9.5) 3.25 10.06 -113.93 0 7 -2 107 399.443 5 ↓
Hi High (pH 8-9.5) 4.00 9.9 -60.08 1 7 -1 101 400.451 6 ↓

Analogs

35877241
35877241

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 10.6 -41.23 0 7 -1 101 400.451 5 ↓
Hi High (pH 8-9.5) 3.25 9.85 -114.31 0 7 -2 107 399.443 5 ↓
Hi High (pH 8-9.5) 4.00 10.81 -63.34 1 7 -1 101 400.451 6 ↓

Analogs

35877241
35877241

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 10.6 -41.6 0 7 -1 101 400.451 5 ↓
Hi High (pH 8-9.5) 3.25 9.87 -113.02 0 7 -2 107 399.443 5 ↓
Hi High (pH 8-9.5) 4.00 10.84 -62.38 1 7 -1 101 400.451 6 ↓

Parameters Provided:

ring.id = 196293
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 = 196293 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=196293&filter.purchasability=annotated

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