UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4S)-N-[(R)-cyclopropyl(phenyl)methyl]isothiochroman-4-amine (4S)-N-[(R)-cyclopropyl(phenyl)m…

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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) 4.44 11.52 -37.61 2 1 1 17 296.459 4 ↓
Hi High (pH 8-9.5) 4.44 10.53 -3.23 1 1 0 12 295.451 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(S)-cyclopropyl(phenyl)methyl]isothiochroman-4-amine (4S)-N-[(S)-cyclopropyl(phenyl)m…

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) 4.44 11.46 -37.5 2 1 1 17 296.459 4 ↓
Hi High (pH 8-9.5) 4.44 10.62 -2.58 1 1 0 12 295.451 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(R)-cyclopropyl(phenyl)methyl]isothiochroman-4-amine (4R)-N-[(R)-cyclopropyl(phenyl)m…

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) 4.44 10.93 -37.87 2 1 1 17 296.459 4 ↓
Hi High (pH 8-9.5) 4.44 10.92 -3.18 1 1 0 12 295.451 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(S)-cyclopropyl(phenyl)methyl]isothiochroman-4-amine (4R)-N-[(S)-cyclopropyl(phenyl)m…

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) 4.44 11.7 -37.43 2 1 1 17 296.459 4 ↓
Hi High (pH 8-9.5) 4.44 11.18 -2.56 1 1 0 12 295.451 4 ↓

Parameters Provided:

ring.id = 560864
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 = 560864 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=560864&filter.purchasability=annotated

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