UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: ethyl ethyl

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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) 3.75 8.19 -7.69 1 4 0 42 288.391 4 ↓

Analogs

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Popular Name: 1-[4-(indan-5-ylamino)-1-piperidyl]ethanone 1-[4-(indan-5-ylamino)-1-piperid…

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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) 2.66 7.38 -9.87 1 3 0 32 258.365 2 ↓

Analogs

37877670
37877670
37877671
37877671
37877677
37877677
37877678
37877678

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Popular Name: N-indan-5-yl-1-prop-2-ynyl-piperidin-4-amine N-indan-5-yl-1-prop-2-ynyl-piper…

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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) 3.46 9.65 -38.14 2 2 1 16 255.385 3 ↓
Mid Mid (pH 6-8) 3.46 7.36 -3.94 1 2 0 15 254.377 3 ↓

Analogs

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Popular Name: N-indan-5-yl-1-(3-methylbut-2-enyl)piperidin-4-amine N-indan-5-yl-1-(3-methylbut-2-en…

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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) 4.98 11.14 -36.64 2 2 1 16 285.455 4 ↓

Analogs

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Popular Name: 4-(indan-5-ylamino)piperidine-1-carboxamide 4-(indan-5-ylamino)piperidine-1-…

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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) 2.58 4.86 -10.29 3 4 0 58 259.353 2 ↓

Analogs

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Popular Name: N-indan-5-yl-1-(2,2,2-trifluoroethyl)piperidin-4-amine N-indan-5-yl-1-(2,2,2-trifluoroe…

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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) 4.23 7.39 -4.8 1 2 0 15 298.352 4 ↓
Mid Mid (pH 6-8) 4.23 9.49 -43.14 2 2 1 16 299.36 4 ↓

Parameters Provided:

ring.id = 546749
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 = 546749 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=546749&filter.purchasability=annotated

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