UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36977401
36977401
36977403
36977403

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Popular Name: (3R)-3-[[(1R)-1-(2,5-dimethylthiazol-4-yl)ethyl]amino]azepan-2-one (3R)-3-[[(1R)-1-(2,5-dimethylthi…

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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) 1.16 4.13 -35.18 3 4 1 59 268.406 3 ↓
Hi High (pH 8-9.5) 1.16 3.94 -7.61 2 4 0 54 267.398 3 ↓

Analogs

36977401
36977401
36977403
36977403

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[[(1S)-1-(2,5-dimethylthiazol-4-yl)ethyl]amino]azepan-2-one (3R)-3-[[(1S)-1-(2,5-dimethylthi…

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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) 1.16 3.93 -33.92 3 4 1 59 268.406 3 ↓
Hi High (pH 8-9.5) 1.16 3.59 -7.44 2 4 0 54 267.398 3 ↓

Analogs

36977401
36977401
36977403
36977403

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[[(1R)-1-(2,5-dimethylthiazol-4-yl)ethyl]amino]azepan-2-one (3S)-3-[[(1R)-1-(2,5-dimethylthi…

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) 1.16 3.85 -34.2 3 4 1 59 268.406 3 ↓
Hi High (pH 8-9.5) 1.16 3.85 -7.37 2 4 0 54 267.398 3 ↓

Analogs

36977401
36977401
36977403
36977403

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[[(1S)-1-(2,5-dimethylthiazol-4-yl)ethyl]amino]azepan-2-one (3S)-3-[[(1S)-1-(2,5-dimethylthi…

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) 1.16 4.14 -35.09 3 4 1 59 268.406 3 ↓
Hi High (pH 8-9.5) 1.16 3.63 -7.73 2 4 0 54 267.398 3 ↓

Analogs

36977403
36977403
36977532
36977532
36977534
36977534
36977538
36977538
36976547
36976547

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Popular Name: (3R)-3-[(2-methylthiazol-4-yl)methylamino]azepan-2-one (3R)-3-[(2-methylthiazol-4-yl)me…

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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) 0.38 2.79 -38.17 3 4 1 59 240.352 3 ↓
Mid Mid (pH 6-8) 0.38 2.53 -7.59 2 4 0 54 239.344 3 ↓

Analogs

36977532
36977532
36977534
36977534
36977538
36977538
36976547
36976547
36976549
36976549

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[(2-methylthiazol-4-yl)methylamino]azepan-2-one (3S)-3-[(2-methylthiazol-4-yl)me…

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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) 0.38 2.79 -40.72 3 4 1 59 240.352 3 ↓
Mid Mid (pH 6-8) 0.38 2.43 -10.16 2 4 0 54 239.344 3 ↓

Analogs

42480591
42480591
42480593
42480593

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Popular Name: N-ethyl-N-[4-[[[(3R)-2-oxoazepan-3-yl]amino]methyl]thiazol-2-yl]acetamide N-ethyl-N-[4-[[[(3R)-2-oxoazepan…

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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) 0.63 4.9 -40.97 3 6 1 79 311.431 5 ↓
Mid Mid (pH 6-8) 0.63 4.64 -15.7 2 6 0 74 310.423 5 ↓

Analogs

42480591
42480591
42480593
42480593

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-N-[4-[[[(3S)-2-oxoazepan-3-yl]amino]methyl]thiazol-2-yl]acetamide N-ethyl-N-[4-[[[(3S)-2-oxoazepan…

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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) 0.63 4.9 -45.86 3 6 1 79 311.431 5 ↓
Mid Mid (pH 6-8) 0.63 4.47 -20.02 2 6 0 74 310.423 5 ↓

Analogs

36977401
36977401
36977403
36977403

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[[(1R)-1-(2-methylthiazol-4-yl)ethyl]amino]azepan-2-one (3R)-3-[[(1R)-1-(2-methylthiazol…

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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) 0.94 3.49 -34.66 3 4 1 59 254.379 3 ↓
Hi High (pH 8-9.5) 0.94 3.32 -7.15 2 4 0 54 253.371 3 ↓

Analogs

36977401
36977401
36977403
36977403

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[[(1S)-1-(2-methylthiazol-4-yl)ethyl]amino]azepan-2-one (3R)-3-[[(1S)-1-(2-methylthiazol…

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) 0.94 3.29 -34.16 3 4 1 59 254.379 3 ↓
Hi High (pH 8-9.5) 0.94 3.03 -7.51 2 4 0 54 253.371 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[[(1R)-1-(2-methylthiazol-4-yl)ethyl]amino]azepan-2-one (3S)-3-[[(1R)-1-(2-methylthiazol…

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) 0.94 3.22 -34.32 3 4 1 59 254.379 3 ↓
Hi High (pH 8-9.5) 0.94 3.23 -7.72 2 4 0 54 253.371 3 ↓

Analogs

36977401
36977401
36977403
36977403

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[[(1S)-1-(2-methylthiazol-4-yl)ethyl]amino]azepan-2-one (3S)-3-[[(1S)-1-(2-methylthiazol…

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) 0.94 3.5 -34.64 3 4 1 59 254.379 3 ↓
Hi High (pH 8-9.5) 0.94 3.08 -7.46 2 4 0 54 253.371 3 ↓

Parameters Provided:

ring.id = 129056
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 = 129056 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=129056&filter.purchasability=annotated

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