UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [(2S)-2-[[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxo-ethyl]pent-4-enoyl]amino]-3,3-dimethyl-butyl [(2S)-2-[[(2S)-2-[2-[benzyl(2-hy…

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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) 5.90 15.71 -16.54 2 7 0 96 580.741 19 ↓

Analogs

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Popular Name: [(2R)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxo-ethyl]pent-4-enoyl]amino]propyl] [(2R)-2-[[(2R)-2-[2-[benzyl(2-hy…

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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) 5.04 13.92 -14.06 2 7 0 96 552.687 19 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2-[[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxo-ethyl]pent-4-enoyl]amino]-3,3-dimethyl-butyl [(2S)-2-[[(2S)-2-[2-[benzyl(2-hy…

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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) 6.41 16.47 -16.15 2 7 0 96 594.768 20 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxo-ethyl]pent-4-enoyl]amino]propyl] [(2R)-2-[[(2R)-2-[2-[benzyl(2-hy…

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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) 4.54 13.05 -14.12 2 7 0 96 538.66 18 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxo-ethyl]pent-4-enoyl]amino]-3,3-dimethyl-butyl [(2S)-2-[[(2R)-2-[2-[benzyl(2-hy…

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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) 5.90 15.37 -13.38 2 7 0 96 580.741 19 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-2-[[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxo-ethyl]pent-4-enoyl]amino]propyl] [(2R)-2-[[(2S)-2-[2-[benzyl(2-hy…

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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) 4.54 13.6 -17.19 2 7 0 96 538.66 18 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxo-ethyl]pent-4-enoyl]amino]propyl] [(2R)-2-[[(2R)-2-[2-[benzyl(2-hy…

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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) 5.04 14.19 -12.5 2 7 0 96 552.687 19 ↓

Analogs

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Popular Name: 2-[[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxo-ethyl]pent-4-enoyl]amino]ethyl 2-[[(2S)-2-[2-[benzyl(2-hydroxye…

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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) 4.71 13.28 -17.28 2 7 0 96 538.66 19 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2-[[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxo-ethyl]pent-4-enoyl]amino]propyl] [(2S)-2-[[(2S)-2-[2-[benzyl(2-hy…

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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) 4.54 13.62 -17.35 2 7 0 96 538.66 18 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxo-ethyl]pent-4-enoyl]amino]propyl] [(2S)-2-[[(2R)-2-[2-[benzyl(2-hy…

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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) 5.04 13.92 -15.3 2 7 0 96 552.687 19 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxo-ethyl]pent-4-enoyl]amino]propyl] [(2S)-2-[[(2R)-2-[2-[benzyl(2-hy…

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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) 5.04 13.8 -14.37 2 7 0 96 552.687 19 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxo-ethyl]pent-4-enoyl]amino]propyl] [(2S)-2-[[(2R)-2-[2-[benzyl(2-hy…

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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) 4.54 13.3 -14 2 7 0 96 538.66 18 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2-[[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxo-ethyl]pent-4-enoyl]amino]propyl] [(2S)-2-[[(2S)-2-[2-[benzyl(2-hy…

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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) 5.04 14.09 -18.7 2 7 0 96 552.687 19 ↓

Parameters Provided:

ring.id = 471499
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 = 471499 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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