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) 3.21 9.62 -37.51 1 4 1 34 321.485 6 ↓
Hi High (pH 8-9.5) 3.21 8.13 -4.07 0 4 0 33 320.477 6 ↓

Analogs

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Popular Name: 2-piperazin-1-yladamantane-2-carbonitrile 2-piperazin-1-yladamantane-2-car…

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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) 2.27 5.29 -44.51 2 3 1 44 246.378 1 ↓
Hi High (pH 8-9.5) 2.27 3.95 -4.56 1 3 0 39 245.37 1 ↓

Analogs

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Popular Name: 2-piperazin-1-yladamantane-2-carboxamide 2-piperazin-1-yladamantane-2-car…

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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) 1.21 2.25 -46.64 4 4 1 63 264.393 2 ↓
Hi High (pH 8-9.5) 1.21 0.9 -6.5 3 4 0 58 263.385 2 ↓

Analogs

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Popular Name: 2-piperazin-1-yladamantane-2-carboxylic 2-piperazin-1-yladamantane-2-car…

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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) -0.25 5.71 -27.4 2 4 0 57 264.369 2 ↓
Mid Mid (pH 6-8) -0.25 5.67 -52.81 2 4 0 60 264.369 2 ↓
Lo Low (pH 4.5-6) -0.25 7.04 -82.25 3 4 1 61 265.377 2 ↓

Analogs

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Popular Name: methyl methyl

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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) 2.34 5.9 -44.71 2 4 1 46 279.404 3 ↓
Hi High (pH 8-9.5) 2.34 4.55 -4.21 1 4 0 42 278.396 3 ↓

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) 2.72 6.83 -44.83 2 4 1 46 293.431 4 ↓
Hi High (pH 8-9.5) 2.72 5.49 -4.07 1 4 0 42 292.423 4 ↓

Parameters Provided:

ring.id = 23966
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 = 23966 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=23966&filter.purchasability=annotated

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