UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

44687225
44687225
44687228
44687228
44687231
44687231
44687233
44687233

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Popular Name: (1S)-N-(2-pyrrolidin-1-ylethyl)-1,2-bis(2-thienyl)ethanamine (1S)-N-(2-pyrrolidin-1-ylethyl)-…

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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) 3.72 9.19 -32.47 2 2 1 16 307.508 7 ↓
Hi High (pH 8-9.5) 3.72 6.73 -2.7 1 2 0 15 306.5 7 ↓
Lo Low (pH 4.5-6) 3.72 10.31 -107.89 3 2 2 21 308.516 7 ↓

Analogs

44687225
44687225
44687228
44687228
44687231
44687231
44687233
44687233
45693378
45693378

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Popular Name: (1R)-N-(2-pyrrolidin-1-ylethyl)-1,2-bis(2-thienyl)ethanamine (1R)-N-(2-pyrrolidin-1-ylethyl)-…

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) 3.72 9.13 -31.71 2 2 1 16 307.508 7 ↓
Hi High (pH 8-9.5) 3.72 6.67 -3.21 1 2 0 15 306.5 7 ↓
Lo Low (pH 4.5-6) 3.72 10.32 -104.02 3 2 2 21 308.516 7 ↓

Parameters Provided:

ring.id = 549913
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 = 549913 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=549913&filter.purchasability=annotated

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