UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3S)-1-(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)-3-methyl-pyrrolidine-3-carboxylic (3S)-1-(3-cyano-5,6,7,8-tetrahyd…

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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 8.95 -52.6 0 5 -1 80 284.339 2 ↓
Mid Mid (pH 6-8) 2.23 9.88 -41.23 1 5 0 81 285.347 2 ↓

Analogs

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Popular Name: (3R)-1-(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)-3-methyl-pyrrolidine-3-carboxylic (3R)-1-(3-cyano-5,6,7,8-tetrahyd…

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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 8.96 -46.83 0 5 -1 80 284.339 2 ↓
Mid Mid (pH 6-8) 2.23 9.85 -42.15 1 5 0 81 285.347 2 ↓

Analogs

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Popular Name: (3R)-1-[3-(aminomethyl)-5,6,7,8-tetrahydroquinolin-2-yl]-N,N-dimethyl-pyrrolidin-3-amine (3R)-1-[3-(aminomethyl)-5,6,7,8-…

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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) 1.82 7.79 -186.06 5 4 3 49 277.436 3 ↓
Hi High (pH 8-9.5) 1.82 5.01 -21.95 3 4 1 47 275.42 3 ↓
Hi High (pH 8-9.5) 1.82 4.98 -48.89 3 4 1 47 275.42 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[3-(aminomethyl)-5,6,7,8-tetrahydroquinolin-2-yl]-N,N-dimethyl-pyrrolidin-3-amine (3S)-1-[3-(aminomethyl)-5,6,7,8-…

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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) 1.82 7.78 -179.33 5 4 3 49 277.436 3 ↓
Hi High (pH 8-9.5) 1.82 5.07 -21.67 3 4 1 47 275.42 3 ↓
Hi High (pH 8-9.5) 1.82 4.97 -48.85 3 4 1 47 275.42 3 ↓

Analogs

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Popular Name: 2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carboxamidine 2-[(3R)-3-(dimethylamino)pyrroli…

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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) 1.02 6.04 -87.06 5 5 2 72 289.427 3 ↓
Hi High (pH 8-9.5) 1.02 5.63 -7.2 3 5 0 69 287.411 3 ↓
Mid Mid (pH 6-8) 1.02 8.03 -34.15 4 5 1 70 288.419 3 ↓

Analogs

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Popular Name: 2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carboxamidine 2-[(3S)-3-(dimethylamino)pyrroli…

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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) 1.02 7.05 -88.01 5 5 2 72 289.427 3 ↓
Hi High (pH 8-9.5) 1.02 5.66 -7.52 3 5 0 69 287.411 3 ↓
Mid Mid (pH 6-8) 1.02 8.04 -33.71 4 5 1 70 288.419 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carboxylic 2-[(3R)-3-(dimethylamino)pyrroli…

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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) 2.21 10.64 -68.27 2 5 1 62 290.387 3 ↓
Mid Mid (pH 6-8) 2.21 8.24 -39.46 1 5 0 61 289.379 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carboxylic 2-[(3S)-3-(dimethylamino)pyrroli…

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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) 2.21 10.63 -70.9 2 5 1 62 290.387 3 ↓
Mid Mid (pH 6-8) 2.21 8.24 -37.38 1 5 0 61 289.379 3 ↓

Parameters Provided:

ring.id = 310192
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 = 310192 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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