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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenyl-ethyl] [(1S)-2-(methylcarbamoylamino)-2…

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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) 0.24 4.29 -38.93 3 10 0 143 430.442 7 ↓
Mid Mid (pH 6-8) 0.24 3.35 -65.19 2 10 -1 145 429.434 7 ↓

Analogs

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Popular Name: [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenyl-ethyl] [(1R)-2-(methylcarbamoylamino)-2…

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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) 0.24 4.25 -39.46 3 10 0 143 430.442 7 ↓
Mid Mid (pH 6-8) 0.24 3.3 -65.76 2 10 -1 145 429.434 7 ↓

Analogs

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Popular Name: [(1S)-1-(2,5-difluorophenyl)ethyl] [(1S)-1-(2,5-difluorophenyl)ethyl]

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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) 2.44 7.11 -17.53 1 6 0 85 394.399 6 ↓
Hi High (pH 8-9.5) 2.44 6.19 -43.35 0 6 -1 87 393.391 6 ↓

Analogs

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Popular Name: [(1R)-1-(2,5-difluorophenyl)ethyl] [(1R)-1-(2,5-difluorophenyl)ethyl]

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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) 2.44 7.11 -17.17 1 6 0 85 394.399 6 ↓
Hi High (pH 8-9.5) 2.44 6.19 -43.3 0 6 -1 87 393.391 6 ↓

Analogs

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Popular Name: [(1S)-1-(3-fluorophenyl)ethyl] [(1S)-1-(3-fluorophenyl)ethyl]

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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) 2.33 7.09 -17.79 1 6 0 85 376.409 6 ↓
Hi High (pH 8-9.5) 2.33 6.16 -42.17 0 6 -1 87 375.401 6 ↓

Analogs

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Popular Name: [(1R)-1-(3-fluorophenyl)ethyl] [(1R)-1-(3-fluorophenyl)ethyl]

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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) 2.33 7.08 -17.33 1 6 0 85 376.409 6 ↓
Hi High (pH 8-9.5) 2.33 6.16 -42.18 0 6 -1 87 375.401 6 ↓

Analogs

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Popular Name: [(1S)-1-(4-chlorophenyl)ethyl] [(1S)-1-(4-chlorophenyl)ethyl]

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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) 2.87 7.54 -17.21 1 6 0 85 392.864 6 ↓
Hi High (pH 8-9.5) 2.87 6.62 -41.63 0 6 -1 87 391.856 6 ↓

Analogs

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Popular Name: [(1R)-1-(4-chlorophenyl)ethyl] [(1R)-1-(4-chlorophenyl)ethyl]

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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) 2.87 7.54 -16.88 1 6 0 85 392.864 6 ↓
Hi High (pH 8-9.5) 2.87 6.61 -41.51 0 6 -1 87 391.856 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S)-1-(4-chlorophenyl)ethyl] [(1S)-1-(4-chlorophenyl)ethyl]

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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) 2.87 7.54 -16.86 1 6 0 85 392.864 6 ↓
Hi High (pH 8-9.5) 2.87 6.61 -41.52 0 6 -1 87 391.856 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R)-1-(4-chlorophenyl)ethyl] [(1R)-1-(4-chlorophenyl)ethyl]

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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) 2.87 7.54 -17.24 1 6 0 85 392.864 6 ↓
Hi High (pH 8-9.5) 2.87 6.61 -41.57 0 6 -1 87 391.856 6 ↓

Analogs

41790711
41790711
41790715
41790715
41790719
41790719

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Popular Name: [(1R)-1-(p-tolyl)ethyl] [(1R)-1-(p-tolyl)ethyl]

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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) 2.64 7.69 -16.7 1 6 0 85 372.446 6 ↓
Hi High (pH 8-9.5) 2.64 6.77 -43.32 0 6 -1 87 371.438 6 ↓

Analogs

41790715
41790715
41790719
41790719
41790707
41790707

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S)-1-(p-tolyl)ethyl] [(1S)-1-(p-tolyl)ethyl]

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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) 2.64 7.7 -17.06 1 6 0 85 372.446 6 ↓
Hi High (pH 8-9.5) 2.64 6.77 -43.42 0 6 -1 87 371.438 6 ↓

Analogs

41790719
41790719
41790707
41790707
41790711
41790711

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R)-1-(p-tolyl)ethyl] [(1R)-1-(p-tolyl)ethyl]

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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) 2.64 7.69 -17.1 1 6 0 85 372.446 6 ↓
Hi High (pH 8-9.5) 2.64 6.77 -43.42 0 6 -1 87 371.438 6 ↓

Analogs

41790707
41790707
41790711
41790711
41790715
41790715

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S)-1-(p-tolyl)ethyl] [(1S)-1-(p-tolyl)ethyl]

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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) 2.64 7.7 -16.73 1 6 0 85 372.446 6 ↓
Hi High (pH 8-9.5) 2.64 6.77 -43.32 0 6 -1 87 371.438 6 ↓

Parameters Provided:

ring.id = 144119
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 = 144119 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=144119&filter.purchasability=annotated

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