UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: cyclopropylmethyl-dihydroxy-methylene-BLAHone cyclopropylmethyl-dihydroxy-meth…

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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) 1.17 5.12 -59.43 3 6 1 80 396.463 2 ↓
Hi High (pH 8-9.5) 1.17 3.57 -17.68 2 6 0 79 395.455 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: cyclopropylmethyl-dihydroxy-methylene-BLAHone cyclopropylmethyl-dihydroxy-meth…

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) 1.17 4.88 -68.75 3 6 1 80 396.463 2 ↓
Hi High (pH 8-9.5) 1.17 3.54 -17.69 2 6 0 79 395.455 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: cyclopropylmethyl-dihydroxy-methylene-BLAHone cyclopropylmethyl-dihydroxy-meth…

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) 1.17 6.45 -54.66 3 6 1 80 396.463 2 ↓
Hi High (pH 8-9.5) 1.17 4.74 -19.4 2 6 0 79 395.455 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: cyclopropylmethyl-dihydroxy-methylene-BLAHone cyclopropylmethyl-dihydroxy-meth…

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) 1.17 6.37 -67.95 3 6 1 80 396.463 2 ↓
Hi High (pH 8-9.5) 1.17 4.93 -19.5 2 6 0 79 395.455 2 ↓

Parameters Provided:

ring.id = 163323
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 = 163323 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=163323&filter.purchasability=annotated

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