UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (5R)-1-[[(2S)-1-[(2S)-2-[(4R)-3-[2-(3,4-dichlorophenyl)ethyl]-2-imino-4-[(1R)-1-methylpropyl]imidazo (5R)-1-[[(2S)-1-[(2S)-2-[(4R)-3-…

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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) 6.20 19.39 -199.9 6 7 3 80 581.701 12 ↓
Mid Mid (pH 6-8) 6.20 17.96 -88.54 5 7 2 79 580.693 12 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-1-[[(2S)-1-[(2R)-2-[(4R)-3-[2-(3,4-dichlorophenyl)ethyl]-2-imino-4-[(1R)-1-methylpropyl]imidazo (5R)-1-[[(2S)-1-[(2R)-2-[(4R)-3-…

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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) 6.98 21.75 -198.4 6 7 3 80 609.755 13 ↓
Hi High (pH 8-9.5) 6.98 20.4 -86.95 5 7 2 79 608.747 13 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-1-[[(2S)-1-[(2R)-2-[(4R)-3-[2-(3,4-dichlorophenyl)ethyl]-2-imino-4-[(1R)-1-methylpropyl]imidazo (5R)-1-[[(2S)-1-[(2R)-2-[(4R)-3-…

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) 6.45 21.43 -199.23 6 7 3 80 595.728 12 ↓
Hi High (pH 8-9.5) 6.45 18.92 -85.76 5 7 2 79 594.72 12 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-1-[[(2S)-1-[(2S)-2-[(4R)-3-[2-(3,4-dichlorophenyl)ethyl]-2-imino-4-[(1R)-1-methylpropyl]imidazo (5R)-1-[[(2S)-1-[(2S)-2-[(4R)-3-…

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) 5.67 18.84 -199.59 6 7 3 80 567.674 11 ↓
Mid Mid (pH 6-8) 5.67 17.83 -89.01 5 7 2 79 566.666 11 ↓

Parameters Provided:

ring.id = 471642
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 = 471642 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=471642&filter.purchasability=annotated

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