UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholinoethyl)-5-(pivaloylamino)benzamide 2-(3,4-dihydro-1H-isoquinolin-2-…

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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) 3.31 7.74 -17.04 2 7 0 74 464.61 7 ↓
Mid Mid (pH 6-8) 3.31 10.09 -45.96 3 7 1 75 465.618 7 ↓

Analogs

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Popular Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(isobutyrylamino)-N-(2-morpholinoethyl)benzamide 2-(3,4-dihydro-1H-isoquinolin-2-…

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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) 2.73 8.14 -14.56 2 7 0 74 450.583 7 ↓
Mid Mid (pH 6-8) 2.73 10.41 -53.14 3 7 1 75 451.591 7 ↓

Analogs

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Popular Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(3,3-dimethylbutanoylamino)-N-(2-morpholinoethyl)benzamide 2-(3,4-dihydro-1H-isoquinolin-2-…

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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) 3.58 8.36 -18.7 2 7 0 74 478.637 8 ↓
Mid Mid (pH 6-8) 3.58 10.71 -56.59 3 7 1 75 479.645 8 ↓

Analogs

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Popular Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholinoethyl)-5-[[(3R)-3,5,5-trimethylhexanoyl]amino]ben 2-(3,4-dihydro-1H-isoquinolin-2-…

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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) 4.60 11.08 -14.06 2 7 0 74 520.718 10 ↓
Mid Mid (pH 6-8) 4.60 13.36 -52.32 3 7 1 75 521.726 10 ↓

Analogs

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Popular Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholinoethyl)-5-[[(3S)-3,5,5-trimethylhexanoyl]amino]ben 2-(3,4-dihydro-1H-isoquinolin-2-…

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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) 4.60 11.02 -14.08 2 7 0 74 520.718 10 ↓
Mid Mid (pH 6-8) 4.60 13.29 -52.38 3 7 1 75 521.726 10 ↓

Analogs

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Popular Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(isovalerylamino)-N-(2-morpholinoethyl)benzamide 2-(3,4-dihydro-1H-isoquinolin-2-…

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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) 3.26 7.87 -19.78 2 7 0 74 464.61 8 ↓
Mid Mid (pH 6-8) 3.26 10.22 -58.29 3 7 1 75 465.618 8 ↓

Analogs

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Popular Name: 5-[[(2S)-2-chloropropanoyl]amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholinoethyl)benzamide 5-[[(2S)-2-chloropropanoyl]amino…

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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) 2.58 7.97 -15.12 2 7 0 74 471.001 7 ↓
Mid Mid (pH 6-8) 2.58 10.23 -54.47 3 7 1 75 472.009 7 ↓

Analogs

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Popular Name: 5-[[(2R)-2-chloropropanoyl]amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholinoethyl)benzamide 5-[[(2R)-2-chloropropanoyl]amino…

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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) 2.58 7.96 -14.87 2 7 0 74 471.001 7 ↓
Mid Mid (pH 6-8) 2.58 10.23 -53.07 3 7 1 75 472.009 7 ↓

Parameters Provided:

ring.id = 680
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 = 680 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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