UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (5R)-1-[[(2S)-1-[(2R)-2-[(4R)-4-benzyl-3-(3-cyclopentylpropyl)-2-imino-imidazolidin-1-yl]-3-methyl-b (5R)-1-[[(2S)-1-[(2R)-2-[(4R)-4-…

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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) 6.40 20.5 -197.14 6 7 3 80 580.93 14 ↓
Hi High (pH 8-9.5) 6.40 20.96 -77.47 5 7 2 79 579.922 14 ↓

Analogs

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Popular Name: (5R)-1-[[(2S)-1-[(2S)-2-[(4R)-4-benzyl-3-(3-cyclopentylpropyl)-2-imino-imidazolidin-1-yl]pentyl]pyrr (5R)-1-[[(2S)-1-[(2S)-2-[(4R)-4-…

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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) 6.18 22.74 -194.46 6 7 3 80 566.903 14 ↓
Hi High (pH 8-9.5) 6.18 19.98 -80.19 5 7 2 79 565.895 14 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-1-[[(2S)-1-[(2S)-2-[(4R)-4-benzyl-3-(3-cyclopentylpropyl)-2-imino-imidazolidin-1-yl]pentyl]pyrr (5R)-1-[[(2S)-1-[(2S)-2-[(4R)-4-…

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) 6.71 22.13 -199.04 6 7 3 80 580.93 15 ↓
Hi High (pH 8-9.5) 6.71 20.04 -80.83 5 7 2 79 579.922 15 ↓

Parameters Provided:

ring.id = 472146
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 = 472146 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=472146&filter.purchasability=annotated

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