UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 7-hydroxy-8-(morpholinomethyl)chromen-2-one 7-hydroxy-8-(morpholinomethyl)ch…

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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) 1.56 2.37 -14.91 1 5 0 63 261.277 2 ↓
Hi High (pH 8-9.5) 1.56 3 -42.65 0 5 -1 66 260.269 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) 1.90 5.05 -16.51 1 7 0 89 361.394 6 ↓
Lo Low (pH 4.5-6) 1.90 7.31 -44.33 2 7 1 90 362.402 6 ↓

Analogs

41513290
41513290

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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) 2.28 5.98 -16.32 1 7 0 89 375.421 7 ↓
Lo Low (pH 4.5-6) 2.28 8.24 -44.05 2 7 1 90 376.429 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) 2.64 6.68 -16.26 1 7 0 89 389.448 7 ↓
Lo Low (pH 4.5-6) 2.64 8.94 -43.85 2 7 1 90 390.456 7 ↓

Analogs

41513283
41513283

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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) 2.78 6.78 -16.1 1 7 0 89 389.448 8 ↓
Lo Low (pH 4.5-6) 2.78 9.04 -43.89 2 7 1 90 390.456 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) 1.70 5.2 -17.55 1 8 0 98 405.447 9 ↓
Lo Low (pH 4.5-6) 1.70 7.46 -45.33 2 8 1 100 406.455 9 ↓

Analogs

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Popular Name: 3-acetyl-7-hydroxy-8-(morpholinomethyl)chromen-2-one 3-acetyl-7-hydroxy-8-(morpholino…

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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) 1.38 2.84 -11.43 1 6 0 80 303.314 3 ↓
Hi High (pH 8-9.5) 1.38 3.46 -34.98 0 6 -1 83 302.306 3 ↓
Lo Low (pH 4.5-6) 1.38 5.17 -41.83 2 6 1 81 304.322 3 ↓

Parameters Provided:

ring.id = 52484
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 = 52484 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=52484&filter.purchasability=annotated

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