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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone 2-[methyl-[[(2S)-tetrahydrofuran…

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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) 0.91 5.7 -35.5 1 7 0 91 267.285 6 ↓
Mid Mid (pH 6-8) 0.91 3.89 -17.23 1 7 0 91 267.285 6 ↓
Mid Mid (pH 6-8) 0.91 3.44 -33.13 0 7 -1 89 266.277 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[methyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone 2-[methyl-[[(2R)-tetrahydrofuran…

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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) 0.91 5.71 -35.57 1 7 0 91 267.285 6 ↓
Mid Mid (pH 6-8) 0.91 3.83 -17.55 1 7 0 91 267.285 6 ↓
Mid Mid (pH 6-8) 0.91 3.37 -32.96 0 7 -1 89 266.277 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[ethyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone 2-[ethyl-[[(2S)-tetrahydrofuran-…

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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) 1.28 6.39 -34.03 1 7 0 91 281.312 7 ↓
Hi High (pH 8-9.5) 1.28 4.35 -31.98 0 7 -1 89 280.304 7 ↓
Mid Mid (pH 6-8) 1.28 4.81 -16.87 1 7 0 91 281.312 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[ethyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone 2-[ethyl-[[(2R)-tetrahydrofuran-…

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) 1.28 6.09 -33.58 1 7 0 91 281.312 7 ↓
Hi High (pH 8-9.5) 1.28 4.25 -34.12 0 7 -1 89 280.304 7 ↓
Mid Mid (pH 6-8) 1.28 4.7 -17.57 1 7 0 91 281.312 7 ↓

Analogs

35252577
35252577
35252579
35252579

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[ethyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]-1-(1-methylpyrrol-2-yl)ethanone 2-[ethyl-[[(2S)-tetrahydrofuran-…

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) 1.46 7.75 -34.71 1 4 1 36 251.35 6 ↓
Mid Mid (pH 6-8) 1.46 5.69 -8.61 0 4 0 34 250.342 6 ↓

Analogs

35252577
35252577
35252579
35252579

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[ethyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]-1-(1-methylpyrrol-2-yl)ethanone 2-[ethyl-[[(2R)-tetrahydrofuran-…

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) 1.46 7.45 -34.57 1 4 1 36 251.35 6 ↓
Mid Mid (pH 6-8) 1.46 5.59 -9.56 0 4 0 34 250.342 6 ↓

Analogs

35252581
35252581
35252583
35252583

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[ethyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]-1-(1H-pyrrol-2-yl)ethanone 2-[ethyl-[[(2S)-tetrahydrofuran-…

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) 1.40 6.01 -35.03 2 4 1 47 237.323 6 ↓
Mid Mid (pH 6-8) 1.40 3.96 -8.93 1 4 0 45 236.315 6 ↓

Analogs

35252581
35252581
35252583
35252583

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[ethyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]-1-(1H-pyrrol-2-yl)ethanone 2-[ethyl-[[(2R)-tetrahydrofuran-…

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) 1.40 5.71 -34.85 2 4 1 47 237.323 6 ↓
Mid Mid (pH 6-8) 1.40 3.86 -9.85 1 4 0 45 236.315 6 ↓

Parameters Provided:

ring.id = 541658
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 = 541658 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=541658&filter.purchasability=annotated

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