UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

44910639
44910639
44910642
44910642

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Popular Name: 1-[[(2R)-2-ethyl-1-piperidyl]sulfonyl]-1,4-diazepane 1-[[(2R)-2-ethyl-1-piperidyl]sul…

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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) 1.06 2.95 -46.41 2 5 1 57 276.426 3 ↓
Hi High (pH 8-9.5) 1.06 1.78 -7.24 1 5 0 53 275.418 3 ↓

Analogs

44910639
44910639
44910642
44910642

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Popular Name: 1-[[(2S)-2-ethyl-1-piperidyl]sulfonyl]-1,4-diazepane 1-[[(2S)-2-ethyl-1-piperidyl]sul…

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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) 1.06 3.11 -46.56 2 5 1 57 276.426 3 ↓
Hi High (pH 8-9.5) 1.06 1.95 -7.87 1 5 0 53 275.418 3 ↓

Analogs

42446969
42446969

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Popular Name: 1-[(4-ethyl-4-methyl-1-piperidyl)sulfonyl]-1,4-diazepane 1-[(4-ethyl-4-methyl-1-piperidyl…

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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) 1.18 3.25 -46.88 2 5 1 57 290.453 3 ↓
Hi High (pH 8-9.5) 1.18 2.07 -7.35 1 5 0 53 289.445 3 ↓

Analogs

42446969
42446969

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Popular Name: 1-[(4,4-diethyl-1-piperidyl)sulfonyl]-1,4-diazepane 1-[(4,4-diethyl-1-piperidyl)sulf…

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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) 1.52 3.75 -46.93 2 5 1 57 304.48 4 ↓
Hi High (pH 8-9.5) 1.52 2.58 -7.91 1 5 0 53 303.472 4 ↓

Analogs

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Popular Name: 1-(1,4-diazepan-1-ylsulfonyl)-N-methyl-piperidine-4-carboxamide 1-(1,4-diazepan-1-ylsulfonyl)-N-…

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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) -0.83 0.09 -56.69 3 7 1 86 305.424 3 ↓
Hi High (pH 8-9.5) -0.83 -1.08 -16.67 2 7 0 82 304.416 3 ↓

Analogs

42429604
42429604
42429606
42429606
42429608
42429608

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Popular Name: (3S,6R)-1-(1,4-diazepan-1-ylsulfonyl)-6-methyl-piperidine-3-carboxamide (3S,6R)-1-(1,4-diazepan-1-ylsulf…

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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) -0.88 -0.93 -49.01 4 7 1 100 305.424 3 ↓
Hi High (pH 8-9.5) -0.88 -2.11 -12.45 3 7 0 96 304.416 3 ↓

Analogs

42429606
42429606
42429608
42429608
42429602
42429602

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Popular Name: (3S,6S)-1-(1,4-diazepan-1-ylsulfonyl)-6-methyl-piperidine-3-carboxamide (3S,6S)-1-(1,4-diazepan-1-ylsulf…

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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) -0.88 -0.82 -48.17 4 7 1 100 305.424 3 ↓
Hi High (pH 8-9.5) -0.88 -1.98 -12.08 3 7 0 96 304.416 3 ↓

Analogs

42429608
42429608
42429602
42429602
42429604
42429604

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6R)-1-(1,4-diazepan-1-ylsulfonyl)-6-methyl-piperidine-3-carboxamide (3R,6R)-1-(1,4-diazepan-1-ylsulf…

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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) -0.88 -0.94 -50.26 4 7 1 100 305.424 3 ↓
Hi High (pH 8-9.5) -0.88 -2.14 -13.02 3 7 0 96 304.416 3 ↓

Analogs

42429602
42429602
42429604
42429604
42429606
42429606

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6S)-1-(1,4-diazepan-1-ylsulfonyl)-6-methyl-piperidine-3-carboxamide (3R,6S)-1-(1,4-diazepan-1-ylsulf…

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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) -0.88 0.29 -54.26 4 7 1 100 305.424 3 ↓
Hi High (pH 8-9.5) -0.88 -0.89 -18.83 3 7 0 96 304.416 3 ↓

Analogs

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Popular Name: 2-[1-(1,4-diazepan-1-ylsulfonyl)-4-piperidyl]acetamide 2-[1-(1,4-diazepan-1-ylsulfonyl)…

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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) -0.75 -0.66 -54.55 4 7 1 100 305.424 4 ↓
Hi High (pH 8-9.5) -0.75 -1.82 -12.44 3 7 0 96 304.416 4 ↓

Analogs

62954614
62954614
62954616
62954616

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Popular Name: 1-[(4-ethyl-1-piperidyl)sulfonyl]-1,4-diazepane 1-[(4-ethyl-1-piperidyl)sulfonyl…

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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 3.17 -47 2 5 1 57 276.426 3 ↓
Hi High (pH 8-9.5) 1.12 2 -8.27 1 5 0 53 275.418 3 ↓

Parameters Provided:

ring.id = 139444
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 = 139444 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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