UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-(2-pyridylmethyl)isothiochroman-4-amine (4R)-N-(2-pyridylmethyl)isothioc…

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) 2.22 7.88 -39.15 2 2 1 29 257.382 3 ↓
Hi High (pH 8-9.5) 2.22 6.65 -4.52 1 2 0 25 256.374 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-(2-pyridylmethyl)isothiochroman-4-amine (4S)-N-(2-pyridylmethyl)isothioc…

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) 2.22 7.88 -39.93 2 2 1 29 257.382 3 ↓
Hi High (pH 8-9.5) 2.22 7.04 -4.72 1 2 0 25 256.374 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(1S)-1-(2-pyridyl)ethyl]isothiochroman-4-amine (4S)-N-[(1S)-1-(2-pyridyl)ethyl]…

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) 2.78 7.91 -33.85 2 2 1 29 271.409 3 ↓
Hi High (pH 8-9.5) 2.78 7.55 -5.41 1 2 0 25 270.401 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(1R)-1-(2-pyridyl)ethyl]isothiochroman-4-amine (4S)-N-[(1R)-1-(2-pyridyl)ethyl]…

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) 2.78 8.62 -34.11 2 2 1 29 271.409 3 ↓
Hi High (pH 8-9.5) 2.78 7.53 -5.39 1 2 0 25 270.401 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1S)-1-(2-pyridyl)ethyl]isothiochroman-4-amine (4R)-N-[(1S)-1-(2-pyridyl)ethyl]…

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) 2.78 8.62 -34.11 2 2 1 29 271.409 3 ↓
Hi High (pH 8-9.5) 2.78 7.96 -4.68 1 2 0 25 270.401 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1R)-1-(2-pyridyl)ethyl]isothiochroman-4-amine (4R)-N-[(1R)-1-(2-pyridyl)ethyl]…

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) 2.78 7.93 -33.86 2 2 1 29 271.409 3 ↓
Hi High (pH 8-9.5) 2.78 8.1 -5.37 1 2 0 25 270.401 3 ↓

Parameters Provided:

ring.id = 548139
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 = 548139 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=548139&filter.purchasability=annotated

Embed Link to Results