UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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

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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) 3.32 9.79 -15.51 2 7 0 74 484.6 7 ↓
Mid Mid (pH 6-8) 3.32 12.06 -54.52 3 7 1 75 485.608 7 ↓

Analogs

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Popular Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-fluorobenzoyl)amino]-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) 3.48 9.84 -15.43 2 7 0 74 502.59 7 ↓
Mid Mid (pH 6-8) 3.48 12.1 -55.15 3 7 1 75 503.598 7 ↓

Analogs

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

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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) 3.95 9.31 -22.18 2 7 0 74 519.045 7 ↓
Mid Mid (pH 6-8) 3.95 11.66 -61.17 3 7 1 75 520.053 7 ↓

Analogs

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

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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) 4.00 10.3 -14.99 2 7 0 74 519.045 7 ↓
Mid Mid (pH 6-8) 4.00 12.57 -54.6 3 7 1 75 520.053 7 ↓

Analogs

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Popular Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholinoethyl)-5-[(3-nitrobenzoyl)amino]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) 3.25 9.5 -25.97 2 10 0 120 529.597 8 ↓
Mid Mid (pH 6-8) 3.25 11.84 -52.99 3 10 1 121 530.605 8 ↓

Analogs

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Popular Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholinoethyl)-5-(p-toluoylamino)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) 3.77 9.48 -17.11 2 7 0 74 498.627 7 ↓
Mid Mid (pH 6-8) 3.77 11.83 -45.16 3 7 1 75 499.635 7 ↓

Analogs

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Popular Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholinoethyl)-5-(o-toluoylamino)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) 3.72 9.5 -19.33 2 7 0 74 498.627 7 ↓
Mid Mid (pH 6-8) 3.72 11.84 -57.92 3 7 1 75 499.635 7 ↓

Analogs

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Popular Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(3-fluorobenzoyl)amino]-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) 3.46 8.88 -16.24 2 7 0 74 502.59 7 ↓
Mid Mid (pH 6-8) 3.46 11.23 -46.16 3 7 1 75 503.598 7 ↓

Analogs

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Popular Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(m-anisoylamino)-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) 3.35 8.12 -20.8 2 8 0 83 514.626 8 ↓
Mid Mid (pH 6-8) 3.35 10.47 -48.19 3 8 1 84 515.634 8 ↓

Analogs

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Popular Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-ethylbenzoyl)amino]-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) 4.23 10.26 -16.92 2 7 0 74 512.654 8 ↓
Mid Mid (pH 6-8) 4.23 12.6 -45.01 3 7 1 75 513.662 8 ↓

Analogs

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Popular Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholinoethyl)-5-(o-anisoylamino)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) 3.88 9.28 -23.13 2 8 0 83 514.626 8 ↓
Mid Mid (pH 6-8) 3.88 11.63 -61.53 3 8 1 84 515.634 8 ↓

Parameters Provided:

ring.id = 681
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 = 681 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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