UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-pyrrolidin-1-yl-3-[[(4R)-thiochroman-4-yl]amino]propan-1-one 1-pyrrolidin-1-yl-3-[[(4R)-thioc…

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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) 1.32 7.91 -57.7 2 3 1 37 291.44 4 ↓
Hi High (pH 8-9.5) 1.32 6.54 -11.66 1 3 0 32 290.432 4 ↓

Analogs

37128013
37128013
37128018
37128018
37128019
37128019
37128020
37128020
37128021
37128021

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Popular Name: 1-pyrrolidin-1-yl-3-[[(4S)-thiochroman-4-yl]amino]propan-1-one 1-pyrrolidin-1-yl-3-[[(4S)-thioc…

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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) 1.32 8.2 -50.18 2 3 1 37 291.44 4 ↓
Hi High (pH 8-9.5) 1.32 6.89 -9.91 1 3 0 32 290.432 4 ↓

Analogs

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Popular Name: 3-[[(4S)-8-fluorothiochroman-4-yl]amino]-1-pyrrolidin-1-yl-propan-1-one 3-[[(4S)-8-fluorothiochroman-4-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) 1.44 8.2 -55.37 2 3 1 37 309.43 4 ↓
Hi High (pH 8-9.5) 1.44 7.03 -13.66 1 3 0 32 308.422 4 ↓

Analogs

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Popular Name: 3-[[(4R)-8-fluorothiochroman-4-yl]amino]-1-pyrrolidin-1-yl-propan-1-one 3-[[(4R)-8-fluorothiochroman-4-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) 1.44 8.2 -55.38 2 3 1 37 309.43 4 ↓
Hi High (pH 8-9.5) 1.44 7.38 -10.53 1 3 0 32 308.422 4 ↓

Analogs

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Popular Name: 3-[[(4R)-6-chlorothiochroman-4-yl]amino]-1-pyrrolidin-1-yl-propan-1-one 3-[[(4R)-6-chlorothiochroman-4-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) 1.97 8.67 -48.14 2 3 1 37 325.885 4 ↓
Hi High (pH 8-9.5) 1.97 7.86 -7.89 1 3 0 32 324.877 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(4S)-6-chlorothiochroman-4-yl]amino]-1-pyrrolidin-1-yl-propan-1-one 3-[[(4S)-6-chlorothiochroman-4-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) 1.97 8.68 -48.14 2 3 1 37 325.885 4 ↓
Hi High (pH 8-9.5) 1.97 7.49 -10.39 1 3 0 32 324.877 4 ↓

Parameters Provided:

ring.id = 24958
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 = 24958 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=24958&filter.purchasability=annotated

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