UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (5R)-1-[[(2S)-1-[(2R)-2-[(4R)-3-(3-cyclopentylpropyl)-2-imino-4-[(1R)-1-methylpropyl]imidazolidin-1- (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) 5.69 20.11 -179.81 6 7 3 80 532.886 13 ↓
Hi High (pH 8-9.5) 5.69 18.34 -76.26 5 7 2 79 531.878 13 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-1-[[(2S)-1-[(2R)-2-[(4R)-3-(3-cyclopentylpropyl)-2-imino-4-[(1R)-1-methylpropyl]imidazolidin-1- (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) 6.22 21.15 -185.91 6 7 3 80 546.913 14 ↓
Hi High (pH 8-9.5) 6.22 19.21 -76.97 5 7 2 79 545.905 14 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-1-[[(2S)-1-[(2S)-2-[(4R)-3-(3-cyclopentylpropyl)-2-imino-4-[(1R)-1-methylpropyl]imidazolidin-1- (5R)-1-[[(2S)-1-[(2S)-2-[(4R)-3-…

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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) 6.00 20.06 -191.23 6 7 3 80 532.886 14 ↓
Hi High (pH 8-9.5) 6.00 19.04 -80.35 5 7 2 79 531.878 14 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-1-[[(2S)-1-[(2S)-2-[(4R)-3-(3-cyclopentylpropyl)-2-imino-4-[(1R)-1-methylpropyl]imidazolidin-1- (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) 6.53 21.33 -187.2 6 7 3 80 546.913 15 ↓
Hi High (pH 8-9.5) 6.53 18.93 -78.06 5 7 2 79 545.905 15 ↓

Parameters Provided:

ring.id = 472157
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 = 472157 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=472157&filter.purchasability=annotated

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