UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [(2S)-2-[[(2S)-2-[2-[[(1S)-1-benzyl-2-hydroxy-ethyl]amino]-2-oxo-ethyl]pent-4-enoyl]amino]-3,3-dimet [(2S)-2-[[(2S)-2-[2-[[(1S)-1-ben…

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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) 6.04 14.43 -14.84 3 7 0 105 580.741 19 ↓

Analogs

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Popular Name: [(2S)-2-[[(2S)-2-[2-[[(1R)-1-benzyl-2-hydroxy-ethyl]amino]-2-oxo-ethyl]pent-4-enoyl]amino]-3,3-dimet [(2S)-2-[[(2S)-2-[2-[[(1R)-1-ben…

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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) 6.04 14.43 -15.19 3 7 0 105 580.741 19 ↓

Analogs

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Popular Name: [(2S)-2-[[(2S)-2-[2-[[(1R)-1-benzyl-2-hydroxy-ethyl]amino]-2-oxo-ethyl]pent-4-enoyl]amino]propyl] [(2S)-2-[[(2S)-2-[2-[[(1R)-1-ben…

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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) 5.19 12.8 -17.38 3 7 0 105 552.687 19 ↓

Analogs

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Popular Name: 2-[[(2S)-2-[2-[[(1S)-1-benzyl-2-hydroxy-ethyl]amino]-2-oxo-ethyl]pent-4-enoyl]amino]ethyl 2-[[(2S)-2-[2-[[(1S)-1-benzyl-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) 4.36 11.73 -15.9 3 7 0 105 524.633 18 ↓

Analogs

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Popular Name: 2-[[(2S)-2-[2-[[(1S)-1-benzyl-2-hydroxy-ethyl]amino]-2-oxo-ethyl]pent-4-enoyl]amino]ethyl 2-[[(2S)-2-[2-[[(1S)-1-benzyl-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) 4.86 11.96 -15.8 3 7 0 105 538.66 19 ↓

Analogs

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Popular Name: [(2R)-2-[[(2S)-2-[2-[[(1S)-1-benzyl-2-hydroxy-ethyl]amino]-2-oxo-ethyl]pent-4-enoyl]amino]propyl] [(2R)-2-[[(2S)-2-[2-[[(1S)-1-ben…

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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) 5.19 12.79 -15.72 3 7 0 105 552.687 19 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2-[[(2S)-2-[2-[[(1R)-1-benzyl-2-hydroxy-ethyl]amino]-2-oxo-ethyl]pent-4-enoyl]amino]-3,3-dimet [(2S)-2-[[(2S)-2-[2-[[(1R)-1-ben…

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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) 6.55 15.26 -15.13 3 7 0 105 594.768 20 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2-[[(2S)-2-[2-[[(1S)-1-benzyl-2-hydroxy-ethyl]amino]-2-oxo-ethyl]pent-4-enoyl]amino]propyl] [(2S)-2-[[(2S)-2-[2-[[(1S)-1-ben…

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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) 4.68 12.34 -15.69 3 7 0 105 538.66 18 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-2-[[(2S)-2-[2-[[(1S)-1-benzyl-2-hydroxy-ethyl]amino]-2-oxo-ethyl]pent-4-enoyl]amino]propyl] [(2R)-2-[[(2S)-2-[2-[[(1S)-1-ben…

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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) 5.19 13.7 -15.53 3 7 0 105 552.687 19 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2-[[(2S)-2-[2-[[(1S)-1-benzyl-2-hydroxy-ethyl]amino]-2-oxo-ethyl]pent-4-enoyl]amino]-3,3-dimet [(2S)-2-[[(2S)-2-[2-[[(1S)-1-ben…

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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) 6.55 15.25 -14.58 3 7 0 105 594.768 20 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2-[[(2S)-2-[2-[[(1R)-1-benzyl-2-hydroxy-ethyl]amino]-2-oxo-ethyl]pent-4-enoyl]amino]-3,3-dimet [(2S)-2-[[(2S)-2-[2-[[(1R)-1-ben…

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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) 6.55 15.56 -16.96 3 7 0 105 594.768 20 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2-[[(2S)-2-[2-[[(1S)-1-benzyl-2-hydroxy-ethyl]amino]-2-oxo-ethyl]pent-4-enoyl]amino]-3,3-dimet [(2S)-2-[[(2S)-2-[2-[[(1S)-1-ben…

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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) 6.55 15.56 -16.39 3 7 0 105 594.768 20 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2-[[(2S)-2-[2-[[(1S)-1-benzyl-2-hydroxy-ethyl]amino]-2-oxo-ethyl]pent-4-enoyl]amino]propyl] [(2S)-2-[[(2S)-2-[2-[[(1S)-1-ben…

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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) 5.19 13.49 -16.03 3 7 0 105 552.687 19 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-2-[[(2S)-2-[2-[[(1S)-1-benzyl-2-hydroxy-ethyl]amino]-2-oxo-ethyl]pent-4-enoyl]amino]propyl] [(2R)-2-[[(2S)-2-[2-[[(1S)-1-ben…

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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) 4.68 12.31 -15.64 3 7 0 105 538.66 18 ↓

Parameters Provided:

ring.id = 471814
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 = 471814 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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