UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-1-[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methanami N-(5,6-dihydro-4H-cyclopenta[b]t…

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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) 3.38 9.13 -39.15 2 3 1 34 290.456 6 ↓
Hi High (pH 8-9.5) 3.38 7.76 -7.68 1 3 0 30 289.448 6 ↓

Analogs

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Popular Name: N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-1-[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methanami N-(5,6-dihydro-4H-cyclopenta[b]t…

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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) 3.38 9.11 -39.28 2 3 1 34 290.456 6 ↓
Hi High (pH 8-9.5) 3.38 7.74 -7.63 1 3 0 30 289.448 6 ↓

Analogs

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Popular Name: N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-1-[1-(1-ethylpropyl)pyrazol-3-yl]methanamine N-(5,6-dihydro-4H-cyclopenta[b]t…

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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) 3.88 9.84 -38.88 2 3 1 34 304.483 7 ↓
Hi High (pH 8-9.5) 3.88 8.72 -7.18 1 3 0 30 303.475 7 ↓

Parameters Provided:

ring.id = 514514
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 = 514514 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=514514&filter.purchasability=annotated

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