UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-(1H-indol-3-yl)propan-1-one 1-[(3R)-3-(dimethylamino)pyrroli…

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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) 2.29 8.67 -43.9 2 4 1 41 286.399 4 ↓
Hi High (pH 8-9.5) 2.29 6.27 -10.23 1 4 0 39 285.391 4 ↓

Analogs

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Popular Name: 1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-(1H-indol-3-yl)propan-1-one 1-[(3S)-3-(dimethylamino)pyrroli…

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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) 2.29 8.67 -43.98 2 4 1 41 286.399 4 ↓
Hi High (pH 8-9.5) 2.29 6.26 -10.31 1 4 0 39 285.391 4 ↓

Analogs

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Popular Name: methyl methyl

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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) 1.47 5.57 -17.3 2 6 0 83 316.357 5 ↓

Analogs

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Popular Name: (2S,4S)-4-amino-1-[3-(1H-indol-3-yl)propanoyl]-N-isopropyl-pyrrolidine-2-carboxamide (2S,4S)-4-amino-1-[3-(1H-indol-3…

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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) 0.90 4.78 -66.63 5 6 1 93 343.451 5 ↓
Hi High (pH 8-9.5) 0.90 4.5 -16.22 4 6 0 91 342.443 5 ↓

Parameters Provided:

ring.id = 53220
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 = 53220 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=53220&filter.purchasability=annotated

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