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) 2.47 7.7 -46.32 1 6 1 56 379.502 9 ↓
Mid Mid (pH 6-8) 2.47 5.98 -10.38 0 6 0 55 378.494 9 ↓
Lo Low (pH 4.5-6) 2.47 9.97 -132.82 2 6 2 58 380.51 9 ↓

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) 2.24 7.38 -46.56 1 6 1 56 365.475 9 ↓
Mid Mid (pH 6-8) 2.24 5.28 -8.45 0 6 0 55 364.467 9 ↓
Lo Low (pH 4.5-6) 2.24 9.65 -130.61 2 6 2 58 366.483 9 ↓

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) 2.62 6.98 -45.9 1 6 1 56 379.502 9 ↓
Mid Mid (pH 6-8) 2.62 5.46 -10.14 0 6 0 55 378.494 9 ↓
Lo Low (pH 4.5-6) 2.62 9.28 -131.03 2 6 2 58 380.51 9 ↓

Analogs

36203609
36203609

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Popular Name: 5-[5-[[2-morpholinoethyl(2-thienylmethyl)amino]methyl]-2-furyl]nona-1,8-dien-5-ol 5-[5-[[2-morpholinoethyl(2-thien…

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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) 4.65 9.59 -39.89 2 5 1 50 445.649 14 ↓
Hi High (pH 8-9.5) 4.65 7.58 -5.78 1 5 0 49 444.641 14 ↓
Lo Low (pH 4.5-6) 4.65 11.87 -122.03 3 5 2 51 446.657 14 ↓

Analogs

43698595
43698595
43698597
43698597

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Popular Name: 3-[5-[[2-furylmethyl(2-morpholinoethyl)amino]methyl]-3-thienyl]prop-2-yn-1-ol 3-[5-[[2-furylmethyl(2-morpholin…

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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) 1.67 5.37 -44.05 2 5 1 50 361.487 7 ↓
Hi High (pH 8-9.5) 1.67 3.22 -10.89 1 5 0 49 360.479 7 ↓
Lo Low (pH 4.5-6) 1.67 5.51 -47.14 2 5 1 50 361.487 7 ↓

Parameters Provided:

ring.id = 72746
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 = 72746 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=72746&filter.purchasability=annotated

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