UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4R)-N-[(4R)-thiochroman-4-yl]isothiochroman-4-amine (4R)-N-[(4R)-thiochroman-4-yl]is…

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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) 3.19 10.38 -44.36 2 1 1 17 314.499 2 ↓
Mid Mid (pH 6-8) 3.19 9.7 -4.39 1 1 0 12 313.491 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(4R)-thiochroman-4-yl]isothiochroman-4-amine (4S)-N-[(4R)-thiochroman-4-yl]is…

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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) 3.19 11.04 -42.07 2 1 1 17 314.499 2 ↓
Mid Mid (pH 6-8) 3.19 10.3 -4.41 1 1 0 12 313.491 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(4S)-thiochroman-4-yl]isothiochroman-4-amine (4R)-N-[(4S)-thiochroman-4-yl]is…

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) 3.19 11.05 -42.08 2 1 1 17 314.499 2 ↓
Mid Mid (pH 6-8) 3.19 10.25 -4.21 1 1 0 12 313.491 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(4S)-thiochroman-4-yl]isothiochroman-4-amine (4S)-N-[(4S)-thiochroman-4-yl]is…

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) 3.19 10.4 -44.25 2 1 1 17 314.499 2 ↓
Mid Mid (pH 6-8) 3.19 10.14 -4.89 1 1 0 12 313.491 2 ↓

Parameters Provided:

ring.id = 563465
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 = 563465 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=563465&filter.purchasability=annotated

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