UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12030134
12030134

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Popular Name: N-isopropyl-N-(2-methoxyethyl)-5-methyl-1-BLAHyl-pyrazole-4-carboxamide N-isopropyl-N-(2-methoxyethyl)-5…

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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) 2.84 1.41 -15.15 0 7 0 73 419.529 6 ↓

Analogs

12030006
12030006

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Popular Name: N-(2-hydroxyethyl)-N-isopropyl-5-methyl-1-BLAHyl-pyrazole-4-carboxamide N-(2-hydroxyethyl)-N-isopropyl-5…

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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) 2.23 -0.81 -15.95 1 7 0 84 405.502 5 ↓

Analogs

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Popular Name: N-(2-acetamidoethyl)-5-(methoxymethyl)-1-BLAHyl-pyrazole-4-carboxamide N-(2-acetamidoethyl)-5-(methoxym…

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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 -3.21 -22.86 2 9 0 111 434.5 7 ↓

Analogs

11970372
11970372
11881870
11881870

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Popular Name: N-(2-methoxyethyl)-5-(methoxymethyl)-N-methyl-1-BLAHyl-pyrazole-4-carboxamide N-(2-methoxyethyl)-5-(methoxymet…

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) 2.14 0.34 -17.55 0 8 0 82 421.501 7 ↓

Parameters Provided:

ring.id = 79994
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 = 79994 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=79994&filter.purchasability=annotated

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