UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4Z)-4-[[[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]methylene]isoquinoline-1,3-dione (4Z)-4-[[[(2R)-2-(dimethylamino)…

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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) 2.64 8.2 -71.37 3 5 1 66 354.405 5 ↓
Hi High (pH 8-9.5) 2.64 5.45 -15.68 2 5 0 65 353.397 5 ↓

Analogs

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Popular Name: (4Z)-4-[[[(2S)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]methylene]isoquinoline-1,3-dione (4Z)-4-[[[(2S)-2-(dimethylamino)…

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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) 2.64 8.22 -71.91 3 5 1 66 354.405 5 ↓
Hi High (pH 8-9.5) 2.64 5.74 -15.35 2 5 0 65 353.397 5 ↓

Analogs

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Popular Name: (4Z)-4-[[[(2S)-2-(dimethylamino)-2-(p-tolyl)ethyl]amino]methylene]isoquinoline-1,3-dione (4Z)-4-[[[(2S)-2-(dimethylamino)…

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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) 2.92 8.61 -59.01 3 5 1 66 350.442 5 ↓
Hi High (pH 8-9.5) 2.92 7.19 -13.03 2 5 0 65 349.434 5 ↓

Analogs

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Popular Name: (4Z)-4-[[[(2R)-2-(dimethylamino)-2-(p-tolyl)ethyl]amino]methylene]isoquinoline-1,3-dione (4Z)-4-[[[(2R)-2-(dimethylamino)…

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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) 2.92 8.61 -58.89 3 5 1 66 350.442 5 ↓
Hi High (pH 8-9.5) 2.92 6.71 -13.22 2 5 0 65 349.434 5 ↓

Analogs

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Popular Name: (2R)-2-[[(Z)-(1,3-dioxo-4-isoquinolylidene)methyl]amino]-N,N-dimethyl-3-phenyl-propanamide (2R)-2-[[(Z)-(1,3-dioxo-4-isoqui…

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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) 1.56 7.14 -22.4 2 6 0 82 363.417 5 ↓

Analogs

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Popular Name: (2S)-2-[[(Z)-(1,3-dioxo-4-isoquinolylidene)methyl]amino]-N,N-dimethyl-3-phenyl-propanamide (2S)-2-[[(Z)-(1,3-dioxo-4-isoqui…

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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) 1.56 7.07 -20.15 2 6 0 82 363.417 5 ↓

Parameters Provided:

ring.id = 381535
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 = 381535 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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