UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-(1,1-dioxidotetrahydrothien-3-yl)-N-(3-(1H-imidazol-1-yl)propyl)amine N-(1,1-dioxidotetrahydrothien-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) -0.43 3.53 -72.79 2 5 1 69 244.34 5 ↓
Hi High (pH 8-9.5) -0.43 2.21 -17.63 1 5 0 64 243.332 5 ↓
Mid Mid (pH 6-8) -0.43 4.01 -121.92 3 5 2 70 245.348 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1,1-dioxidotetrahydrothien-3-yl)-N-(3-(1H-imidazol-1-yl)propyl)amine N-(1,1-dioxidotetrahydrothien-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) -0.43 3.49 -72.69 2 5 1 69 244.34 5 ↓
Hi High (pH 8-9.5) -0.43 2.21 -18.02 1 5 0 64 243.332 5 ↓
Mid Mid (pH 6-8) -0.43 3.97 -122.06 3 5 2 70 245.348 5 ↓

Analogs

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Popular Name: 2-[[(3R)-1,1-dioxothiolan-3-yl]-(3-imidazol-1-ylpropyl)amino]acetic 2-[[(3R)-1,1-dioxothiolan-3-yl]-…

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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) -1.85 6.22 -84.28 2 7 1 98 302.376 7 ↓
Hi High (pH 8-9.5) -1.85 3.44 -52.6 0 7 -1 95 300.36 7 ↓
Mid Mid (pH 6-8) -1.85 5.7 -54.45 1 7 0 97 301.368 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(3S)-1,1-dioxothiolan-3-yl]-(3-imidazol-1-ylpropyl)amino]acetic 2-[[(3S)-1,1-dioxothiolan-3-yl]-…

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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) -1.85 6.27 -82.15 2 7 1 98 302.376 7 ↓
Hi High (pH 8-9.5) -1.85 3.86 -54.93 0 7 -1 95 300.36 7 ↓
Mid Mid (pH 6-8) -1.85 5.76 -51.7 1 7 0 97 301.368 7 ↓

Parameters Provided:

ring.id = 72950
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 = 72950 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=72950&filter.purchasability=annotated

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