UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [(2R)-1-[(2S)-2-[2-[[(1S)-1-benzyl-2-hydroxy-ethyl]amino]-2-oxo-ethyl]pent-4-enoyl]pyrrolidin-2-yl]m [(2R)-1-[(2S)-2-[2-[[(1S)-1-benz…

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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) 5.50 14.83 -19.82 2 7 0 96 578.725 18 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-1-[(2S)-2-[2-[[(1S)-1-benzyl-2-hydroxy-ethyl]amino]-2-oxo-ethyl]pent-4-enoyl]pyrrolidin-2-yl]m [(2S)-1-[(2S)-2-[2-[[(1S)-1-benz…

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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) 4.99 13.99 -13.77 2 7 0 96 564.698 17 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-1-[(2S)-2-[2-[[(1R)-1-benzyl-2-hydroxy-ethyl]amino]-2-oxo-ethyl]pent-4-enoyl]pyrrolidin-2-yl]m [(2S)-1-[(2S)-2-[2-[[(1R)-1-benz…

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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) 5.50 14.72 -14.66 2 7 0 96 578.725 18 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-1-[(2R)-2-[2-[[(1S)-1-benzyl-2-hydroxy-ethyl]amino]-2-oxo-ethyl]pent-4-enoyl]pyrrolidin-2-yl]m [(2S)-1-[(2R)-2-[2-[[(1S)-1-benz…

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) 4.99 13.82 -16.1 2 7 0 96 564.698 17 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-1-[(2R)-2-[2-[[(1S)-1-benzyl-2-hydroxy-ethyl]amino]-2-oxo-ethyl]pent-4-enoyl]pyrrolidin-2-yl]m [(2S)-1-[(2R)-2-[2-[[(1S)-1-benz…

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) 5.50 14.84 -16.91 2 7 0 96 578.725 18 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-1-[(2S)-2-[2-[[(1S)-1-benzyl-2-hydroxy-ethyl]amino]-2-oxo-ethyl]pent-4-enoyl]pyrrolidin-2-yl]m [(2R)-1-[(2S)-2-[2-[[(1S)-1-benz…

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) 4.99 14.23 -18.31 2 7 0 96 564.698 17 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-1-[(2S)-2-[2-[[(1R)-1-benzyl-2-hydroxy-ethyl]amino]-2-oxo-ethyl]pent-4-enoyl]pyrrolidin-2-yl]m [(2R)-1-[(2S)-2-[2-[[(1R)-1-benz…

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) 4.99 14.24 -18.94 2 7 0 96 564.698 17 ↓

Parameters Provided:

ring.id = 471732
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 = 471732 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=471732&filter.purchasability=annotated

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