UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[(1-ethyl-3,5-dimethyl-pyrazol-4-yl)methyl]-N-(1H-indol-3-ylmethyl)-2-methoxy-ethanamine N-[(1-ethyl-3,5-dimethyl-pyrazol…

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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) 2.47 9.41 -40.94 2 5 1 47 341.479 8 ↓

Analogs

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Popular Name: 3-[[isobutyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]-5-methyl-1H-indole-2-carboxylic 3-[[isobutyl-[(1-methylpyrazol-4…

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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) 3.02 10.7 -34.56 2 6 0 78 354.454 7 ↓

Analogs

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Popular Name: 2-[3-[[(3,5-dimethyl-1-propyl-pyrazol-4-yl)methylamino]methyl]-2-methyl-indol-1-yl]acetamide 2-[3-[[(3,5-dimethyl-1-propyl-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) 1.76 7.93 -51.55 4 6 1 82 368.505 8 ↓
Hi High (pH 8-9.5) 1.76 6.56 -19.18 3 6 0 78 367.497 8 ↓

Analogs

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Popular Name: N-[(1-ethylpyrazol-4-yl)methyl]-N-(1H-indol-3-ylmethyl)-2-methyl-propan-1-amine N-[(1-ethylpyrazol-4-yl)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) 3.17 10.76 -39.41 2 4 1 38 311.453 7 ↓

Parameters Provided:

ring.id = 398370
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 = 398370 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=398370&filter.purchasability=annotated

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