UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[[[(1R)-indan-1-yl]-methyl-amino]methyl]-[1,2,4]triazolo[5,4-b][1,3]benzothiazole-1-thione 2-[[[(1R)-indan-1-yl]-methyl-ami…

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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) 3.92 14.83 -35.28 1 4 1 27 367.523 3 ↓

Analogs

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Popular Name: 2-[[[(1S)-indan-1-yl]-methyl-amino]methyl]-[1,2,4]triazolo[5,4-b][1,3]benzothiazole-1-thione 2-[[[(1S)-indan-1-yl]-methyl-ami…

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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) 3.92 14.79 -34.9 1 4 1 27 367.523 3 ↓

Analogs

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Popular Name: 6-amino-1-butyl-5-[2-methoxyethyl-[(1-thioxo-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-2-yl)methyl]ami 6-amino-1-butyl-5-[2-methoxyethy…

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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) 2.18 10.5 -21.19 3 10 0 116 475.6 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) 2.80 13.24 -36.9 1 6 1 53 377.515 5 ↓
Mid Mid (pH 6-8) 2.80 10.95 -12.05 0 6 0 52 376.507 5 ↓

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) 2.80 12.89 -38.01 1 6 1 53 377.515 5 ↓
Mid Mid (pH 6-8) 2.80 10.78 -13.33 0 6 0 52 376.507 5 ↓

Analogs

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Popular Name: N-methyl-4-[[methyl-[(1-thioxo-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-2-yl)methyl]amino]methyl]benz N-methyl-4-[[methyl-[(1-thioxo-[…

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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) 2.67 12.14 -50.8 2 6 1 56 398.537 5 ↓
Mid Mid (pH 6-8) 2.67 9.67 -18.06 1 6 0 55 397.529 5 ↓

Analogs

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Popular Name: 2-[[2-methoxyethyl(methyl)amino]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione 2-[[2-methoxyethyl(methyl)amino]…

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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) 2.06 10.12 -37.63 1 5 1 36 309.44 5 ↓

Analogs

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Popular Name: 2-[[isobutyl(methyl)amino]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione 2-[[isobutyl(methyl)amino]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) 3.20 12.39 -36.28 1 4 1 27 307.468 4 ↓
Hi High (pH 8-9.5) 3.20 10.26 -11.6 0 4 0 25 306.46 4 ↓

Parameters Provided:

ring.id = 123445
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 = 123445 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=123445&filter.purchasability=annotated

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