UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2R)-1-[[(2R)-2-(1-piperidyl)propyl]amino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol (2R)-1-[[(2R)-2-(1-piperidyl)pro…

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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) 0.77 -0.28 -32.77 3 6 1 72 301.436 8 ↓
Mid Mid (pH 6-8) 0.77 -0.86 -43.27 3 6 1 75 301.436 8 ↓
Lo Low (pH 4.5-6) 0.77 1.01 -121 4 6 2 76 302.444 8 ↓

Analogs

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Popular Name: (2R)-1-[2-(1-piperidyl)ethylamino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol (2R)-1-[2-(1-piperidyl)ethylamin…

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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) 0.44 0.41 -120.59 4 6 2 76 288.417 8 ↓
Hi High (pH 8-9.5) 0.44 -0.95 -36.32 3 6 1 72 287.409 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[2-(1-piperidyl)ethylamino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol (2S)-1-[2-(1-piperidyl)ethylamin…

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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) 0.44 0.44 -120.46 4 6 2 76 288.417 8 ↓
Hi High (pH 8-9.5) 0.44 -0.96 -36.49 3 6 1 72 287.409 8 ↓

Parameters Provided:

ring.id = 13393
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 = 13393 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=13393&filter.purchasability=annotated

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