UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]urea 1-[5-(difluoromethyl)-1,3,4-thia…

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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) -0.54 3.41 -22.46 2 8 0 98 289.271 4 ↓

Analogs

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Popular Name: 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea 1-[5-(difluoromethyl)-1,3,4-thia…

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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) 0.02 4.08 -19.54 2 8 0 98 303.298 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea 1-[5-(difluoromethyl)-1,3,4-thia…

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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) 0.02 4.08 -19.66 2 8 0 98 303.298 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea 1-[5-(difluoromethyl)-1,3,4-thia…

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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) -0.16 4.3 -21.88 2 8 0 98 303.298 5 ↓

Parameters Provided:

ring.id = 163050
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 = 163050 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=163050&filter.purchasability=annotated

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