UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36145478
36145478
36150635
36150635
36150638
36150638
42464569
42464569
42464571
42464571

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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) 2.10 6.03 -7.91 0 6 0 65 319.357 8 ↓
Mid Mid (pH 6-8) 2.10 8.42 -41.06 1 6 1 66 320.365 8 ↓

Analogs

36150635
36150635
36150638
36150638
42464569
42464569
42464571
42464571
42469172
42469172

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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) 2.10 6.04 -8.45 0 6 0 65 319.357 8 ↓
Mid Mid (pH 6-8) 2.10 8.69 -37.29 1 6 1 66 320.365 8 ↓

Analogs

36148687
36148687

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Popular Name: 2-[5-[[2-furylmethyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]methyl]-2-furyl]propan-2-ol 2-[5-[[2-furylmethyl-[[(2S)-tetr…

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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) 2.42 6.53 -36.14 2 5 1 60 320.409 7 ↓
Mid Mid (pH 6-8) 2.42 4.52 -9.53 1 5 0 59 319.401 7 ↓

Analogs

36148682
36148682

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Popular Name: 2-[5-[[2-furylmethyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]methyl]-2-furyl]propan-2-ol 2-[5-[[2-furylmethyl-[[(2R)-tetr…

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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) 2.42 6.84 -32.68 2 5 1 60 320.409 7 ↓
Mid Mid (pH 6-8) 2.42 4.7 -7.34 1 5 0 59 319.401 7 ↓

Analogs

36150638
36150638
42464569
42464569
42464571
42464571
42469172
42469172
42469175
42469175

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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) 2.32 7.13 -10.94 0 6 0 65 333.384 8 ↓
Mid Mid (pH 6-8) 2.32 9.22 -39.74 1 6 1 66 334.392 8 ↓

Analogs

36145477
36145477
36145478
36145478
36150635
36150635

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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) 2.32 6.84 -9.32 0 6 0 65 333.384 8 ↓
Mid Mid (pH 6-8) 2.32 9.1 -41.66 1 6 1 66 334.392 8 ↓

Analogs

36157233
36157233

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Popular Name: 4-[5-[[2-furylmethyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]methyl]-2-furyl]hepta-1,6-dien-4-ol 4-[5-[[2-furylmethyl-[[(2S)-tetr…

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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) 3.49 9.25 -35.61 2 5 1 60 372.485 11 ↓
Mid Mid (pH 6-8) 3.49 7.14 -7.91 1 5 0 59 371.477 11 ↓

Analogs

36157229
36157229

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Popular Name: 4-[5-[[2-furylmethyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]methyl]-2-furyl]hepta-1,6-dien-4-ol 4-[5-[[2-furylmethyl-[[(2R)-tetr…

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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) 3.49 9.56 -32.3 2 5 1 60 372.485 11 ↓
Mid Mid (pH 6-8) 3.49 7.31 -5.86 1 5 0 59 371.477 11 ↓

Parameters Provided:

ring.id = 69479
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 = 69479 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=69479&filter.purchasability=annotated

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