UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4R)-6-bromo-N-(2-pyrrolidin-1-ylethyl)chroman-4-amine (4R)-6-bromo-N-(2-pyrrolidin-1-y…

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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) 2.14 5.69 -41.88 2 3 1 29 326.258 4 ↓
Mid Mid (pH 6-8) 2.14 7.12 -37.43 2 3 1 26 326.258 4 ↓
Lo Low (pH 4.5-6) 2.14 8.06 -123.68 3 3 2 30 327.266 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-6-bromo-N-(2-pyrrolidin-1-ylethyl)chroman-4-amine (4S)-6-bromo-N-(2-pyrrolidin-1-y…

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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) 2.14 5.69 -41.91 2 3 1 29 326.258 4 ↓
Mid Mid (pH 6-8) 2.14 6.85 -36.88 2 3 1 26 326.258 4 ↓
Lo Low (pH 4.5-6) 2.14 8.06 -123.72 3 3 2 30 327.266 4 ↓

Analogs

44687128
44687128
44687131
44687131
44687134
44687134
44687137
44687137

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Popular Name: (4R)-6-methoxy-N-(2-pyrrolidin-1-ylethyl)chroman-4-amine (4R)-6-methoxy-N-(2-pyrrolidin-1…

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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) 1.38 6.72 -121.96 3 4 2 40 278.396 5 ↓
Mid Mid (pH 6-8) 1.38 5.78 -37.83 2 4 1 35 277.388 5 ↓

Analogs

44687128
44687128
44687131
44687131
44687134
44687134
44687137
44687137

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-6-methoxy-N-(2-pyrrolidin-1-ylethyl)chroman-4-amine (4S)-6-methoxy-N-(2-pyrrolidin-1…

Find On: PubMed — Wikipedia — Google

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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) 1.38 6.72 -122.03 3 4 2 40 278.396 5 ↓
Mid Mid (pH 6-8) 1.38 5.52 -37.26 2 4 1 35 277.388 5 ↓

Analogs

44687164
44687164
44687166
44687166
44687168
44687168
44687170
44687170

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-6,8-dichloro-N-(2-pyrrolidin-1-ylethyl)chroman-4-amine (4R)-6,8-dichloro-N-(2-pyrrolidi…

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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) 2.61 6.1 -46.27 2 3 1 29 316.252 4 ↓
Hi High (pH 8-9.5) 2.61 5.14 -3.11 1 3 0 24 315.244 4 ↓
Mid Mid (pH 6-8) 2.61 7.6 -39.41 2 3 1 26 316.252 4 ↓

Analogs

44687164
44687164
44687166
44687166
44687168
44687168
44687170
44687170

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-6,8-dichloro-N-(2-pyrrolidin-1-ylethyl)chroman-4-amine (4S)-6,8-dichloro-N-(2-pyrrolidi…

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) 2.61 6.15 -46.21 2 3 1 29 316.252 4 ↓
Hi High (pH 8-9.5) 2.61 4.91 -3.23 1 3 0 24 315.244 4 ↓
Mid Mid (pH 6-8) 2.61 7.29 -39.34 2 3 1 26 316.252 4 ↓

Parameters Provided:

ring.id = 24794
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 = 24794 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=24794&filter.purchasability=annotated

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