UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: ethyl ethyl

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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) 3.21 10.63 -8.74 0 4 0 47 377.481 7 ↓
Hi High (pH 8-9.5) 3.21 11.15 -48.28 0 4 -1 47 376.473 7 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 3.21 10.66 -6.53 0 4 0 47 377.481 7 ↓
Hi High (pH 8-9.5) 3.21 11.18 -47.46 0 4 -1 47 376.473 7 ↓

Analogs

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Popular Name: (2E)-2-[(4S)-1-[(1R)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxo-ethyl]-4-sulfanyl-3-piperidylidene]aceti (2E)-2-[(4S)-1-[(1R)-2-cycloprop…

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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) 2.22 9.82 -47.77 0 4 -1 60 348.419 5 ↓
Lo Low (pH 4.5-6) 2.22 11.3 -40.96 1 4 0 62 349.427 5 ↓

Parameters Provided:

ring.id = 14149
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 = 14149 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=14149&filter.purchasability=annotated

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