UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

43167574
43167574
43167575
43167575

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Popular Name: 1-(2-methoxyethyl)-N-[(4R)-thiochroman-4-yl]pyrazol-4-amine 1-(2-methoxyethyl)-N-[(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) 2.26 5.84 -6.63 1 4 0 39 289.404 5 ↓

Analogs

43167574
43167574
43167575
43167575

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Popular Name: 1-(2-methoxyethyl)-N-[(4S)-thiochroman-4-yl]pyrazol-4-amine 1-(2-methoxyethyl)-N-[(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) 2.26 5.84 -6.62 1 4 0 39 289.404 5 ↓

Analogs

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Popular Name: N-[(4R)-8-fluorothiochroman-4-yl]-1,3,5-trimethyl-pyrazol-4-amine N-[(4R)-8-fluorothiochroman-4-yl…

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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) 2.83 6.74 -8.39 1 3 0 30 291.395 2 ↓
Lo Low (pH 4.5-6) 2.83 6.87 -34.53 2 3 1 31 292.403 2 ↓

Analogs

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Popular Name: N-[(4S)-8-fluorothiochroman-4-yl]-1,3,5-trimethyl-pyrazol-4-amine N-[(4S)-8-fluorothiochroman-4-yl…

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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) 2.83 7.57 -8.87 1 3 0 30 291.395 2 ↓
Lo Low (pH 4.5-6) 2.83 7.7 -35.37 2 3 1 31 292.403 2 ↓

Analogs

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Popular Name: N-[(4R)-6-chlorothiochroman-4-yl]-1,3,5-trimethyl-pyrazol-4-amine N-[(4R)-6-chlorothiochroman-4-yl…

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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) 3.37 7.21 -7.49 1 3 0 30 307.85 2 ↓
Lo Low (pH 4.5-6) 3.37 7.33 -29.59 2 3 1 31 308.858 2 ↓

Analogs

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Popular Name: N-[(4S)-6-chlorothiochroman-4-yl]-1,3,5-trimethyl-pyrazol-4-amine N-[(4S)-6-chlorothiochroman-4-yl…

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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) 3.37 8.05 -7.35 1 3 0 30 307.85 2 ↓
Lo Low (pH 4.5-6) 3.37 8.17 -30.8 2 3 1 31 308.858 2 ↓

Analogs

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Popular Name: 2-[4-[[(4S)-8-fluorothiochroman-4-yl]amino]pyrazol-1-yl]acetamide 2-[4-[[(4S)-8-fluorothiochroman-…

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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) 1.12 3.15 -17.16 3 5 0 73 306.366 4 ↓

Analogs

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Popular Name: 2-[4-[[(4R)-8-fluorothiochroman-4-yl]amino]pyrazol-1-yl]acetamide 2-[4-[[(4R)-8-fluorothiochroman-…

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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) 1.12 3.16 -16.96 3 5 0 73 306.366 4 ↓

Analogs

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Popular Name: 2-[4-[[(4R)-6-chlorothiochroman-4-yl]amino]pyrazol-1-yl]acetamide 2-[4-[[(4R)-6-chlorothiochroman-…

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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) 1.66 3.61 -16.68 3 5 0 73 322.821 4 ↓

Analogs

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Popular Name: 2-[4-[[(4S)-6-chlorothiochroman-4-yl]amino]pyrazol-1-yl]acetamide 2-[4-[[(4S)-6-chlorothiochroman-…

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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) 1.66 3.61 -15.7 3 5 0 73 322.821 4 ↓

Analogs

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Popular Name: N-[(4R)-8-fluorothiochroman-4-yl]-1-(2-methoxyethyl)pyrazol-4-amine N-[(4R)-8-fluorothiochroman-4-yl…

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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) 2.37 5.88 -8.04 1 4 0 39 307.394 5 ↓

Analogs

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Popular Name: N-[(4S)-8-fluorothiochroman-4-yl]-1-(2-methoxyethyl)pyrazol-4-amine N-[(4S)-8-fluorothiochroman-4-yl…

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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) 2.37 5.88 -8.07 1 4 0 39 307.394 5 ↓

Analogs

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Popular Name: N-[(4R)-6-chlorothiochroman-4-yl]-1-(2-methoxyethyl)pyrazol-4-amine N-[(4R)-6-chlorothiochroman-4-yl…

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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) 2.91 6.36 -6.75 1 4 0 39 323.849 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4S)-6-chlorothiochroman-4-yl]-1-(2-methoxyethyl)pyrazol-4-amine N-[(4S)-6-chlorothiochroman-4-yl…

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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) 2.91 6.36 -6.94 1 4 0 39 323.849 5 ↓

Parameters Provided:

ring.id = 143579
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 = 143579 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=143579&filter.purchasability=annotated

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