UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [4-[(2-thioxo-1,3,4-thiadiazol-3-yl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone [4-[(2-thioxo-1,3,4-thiadiazol-3…

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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) 1.73 6.57 -20.27 0 5 0 41 388.44 4 ↓

Analogs

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Popular Name: (2,3-dichlorophenyl)-[4-[(2-thioxo-1,3,4-thiadiazol-3-yl)methyl]piperazin-1-yl]methanone (2,3-dichlorophenyl)-[4-[(2-thio…

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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) 2.12 6.81 -18.38 0 5 0 41 389.333 3 ↓

Analogs

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Popular Name: [4-[[5-(dimethylamino)-2-thioxo-1,3,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-phenyl-methanone [4-[[5-(dimethylamino)-2-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) 1.08 7.4 -16.4 0 6 0 45 363.512 4 ↓
Lo Low (pH 4.5-6) 1.08 7.47 -42.68 1 6 1 46 364.52 4 ↓

Analogs

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Popular Name: [4-[[5-(dimethylamino)-2-thioxo-1,3,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-(p-tolyl)methanone [4-[[5-(dimethylamino)-2-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) 1.53 7.99 -16.49 0 6 0 45 377.539 4 ↓
Lo Low (pH 4.5-6) 1.53 8.14 -43.07 1 6 1 46 378.547 4 ↓

Analogs

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Popular Name: (2,6-dichlorophenyl)-[4-[(2-thioxo-1,3,4-thiadiazol-3-yl)methyl]piperazin-1-yl]methanone (2,6-dichlorophenyl)-[4-[(2-thio…

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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) 2.12 6.85 -16.46 0 5 0 41 389.333 3 ↓

Parameters Provided:

ring.id = 167650
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 = 167650 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=167650&filter.purchasability=annotated

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