UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 5-chloro-4-[(4-chloro-3-nitro-pyrazol-1-yl)methyl]thiadiazole 5-chloro-4-[(4-chloro-3-nitro-py…

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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) 2.30 5.11 -14.31 0 7 0 89 280.096 3 ↓

Analogs

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Popular Name: 4-[(4-chloro-3-nitro-pyrazol-1-yl)methyl]thiadiazol-5-amine 4-[(4-chloro-3-nitro-pyrazol-1-y…

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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) 1.11 2.51 -21.92 2 8 0 115 260.666 3 ↓

Analogs

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Popular Name: [4-[(4-chloro-3-nitro-pyrazol-1-yl)methyl]thiadiazol-5-yl]hydrazine [4-[(4-chloro-3-nitro-pyrazol-1-…

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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) 0.87 2.31 -22.6 3 9 0 127 275.681 4 ↓
Lo Low (pH 4.5-6) 0.87 2.13 -78.17 4 9 1 129 276.689 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-4-[(4-methyl-3-nitro-pyrazol-1-yl)methyl]thiadiazole 5-chloro-4-[(4-methyl-3-nitro-py…

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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) 2.07 5.22 -15.66 0 7 0 89 259.678 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4-methyl-3-nitro-pyrazol-1-yl)methyl]thiadiazol-5-amine 4-[(4-methyl-3-nitro-pyrazol-1-y…

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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) 0.88 2.63 -23.51 2 8 0 115 240.248 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(4-methyl-3-nitro-pyrazol-1-yl)methyl]thiadiazol-5-yl]hydrazine [4-[(4-methyl-3-nitro-pyrazol-1-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.64 2.42 -23.55 3 9 0 127 255.263 4 ↓
Lo Low (pH 4.5-6) 0.64 2.25 -79.1 4 9 1 129 256.271 4 ↓

Parameters Provided:

ring.id = 444853
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 = 444853 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=444853&filter.purchasability=annotated

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