UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

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) 2.84 8.11 -15.88 0 7 0 82 383.4 6 ↓
Lo Low (pH 4.5-6) 2.84 10.95 -49 1 7 1 83 384.408 6 ↓

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 8.99 -15.62 0 7 0 82 397.427 7 ↓
Lo Low (pH 4.5-6) 3.21 11.86 -48.64 1 7 1 83 398.435 7 ↓

Analogs

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Popular Name: isopropyl isopropyl

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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) 3.58 9.75 -15.67 0 7 0 82 411.454 7 ↓
Lo Low (pH 4.5-6) 3.58 12.58 -48.49 1 7 1 83 412.462 7 ↓

Analogs

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Popular Name: propyl propyl

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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) 3.72 9.79 -15.42 0 7 0 82 411.454 8 ↓
Lo Low (pH 4.5-6) 3.72 12.66 -48.45 1 7 1 83 412.462 8 ↓

Analogs

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Popular Name: 2-methoxyethyl 2-methoxyethyl

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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) 2.63 8.26 -16.76 0 8 0 91 427.453 9 ↓
Lo Low (pH 4.5-6) 2.63 11.11 -50.03 1 8 1 93 428.461 9 ↓

Analogs

12442451
12442451
12442453
12442453

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Popular Name: 3-acetyl-9-(2-furylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one 3-acetyl-9-(2-furylmethyl)-8,10-…

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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) 2.11 5.56 -11.28 0 6 0 73 325.32 3 ↓
Lo Low (pH 4.5-6) 2.11 8.36 -46.7 1 6 1 74 326.328 3 ↓

Parameters Provided:

ring.id = 565178
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 = 565178 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=565178&filter.purchasability=annotated

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