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) 1.64 7.16 -15.74 1 8 0 82 430.549 8 ↓
Lo Low (pH 4.5-6) 1.64 9.36 -44.19 2 8 1 83 431.557 8 ↓

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) 1.64 7.16 -15.95 1 8 0 82 430.549 8 ↓
Lo Low (pH 4.5-6) 1.64 9.36 -44.95 2 8 1 83 431.557 8 ↓

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) 1.64 7.16 -15.78 1 8 0 82 430.549 8 ↓
Lo Low (pH 4.5-6) 1.64 9.38 -44.62 2 8 1 83 431.557 8 ↓

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) 1.64 7.17 -15.82 1 8 0 82 430.549 8 ↓
Lo Low (pH 4.5-6) 1.64 9.38 -44.57 2 8 1 83 431.557 8 ↓

Analogs

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Popular Name: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-methoxyethyl)piperazin-1-yl]ethanone 1-(3,4-dihydro-1H-isoquinolin-2-…

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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) 0.96 6.62 -36.31 1 5 1 37 318.441 5 ↓
Mid Mid (pH 6-8) 0.96 4.26 -9.53 0 5 0 36 317.433 5 ↓

Analogs

60042431
60042431
60042530
60042530
22784859
22784859
2633431
2633431

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Popular Name: 1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-piperazin-1-yl-ethanone 1-(7-hydroxy-3,4-dihydro-1H-isoq…

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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) -0.12 1.71 -44.64 3 5 1 60 276.36 2 ↓
Hi High (pH 8-9.5) -0.12 0.34 -9.76 2 5 0 56 275.352 2 ↓

Parameters Provided:

ring.id = 59909
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 = 59909 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=59909&filter.purchasability=annotated

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