UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

11836560
11836560
25083184
25083184
25083189
25083189

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Popular Name: 6-methyl-N-(4-methylsulfanylphenyl)-2,3-dihydrobenzothiophene-2-carboxamide 6-methyl-N-(4-methylsulfanylphen…

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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) 4.01 -0.92 -10.69 1 2 0 29 315.463 3 ↓

Analogs

25083184
25083184
25083189
25083189
11836559
11836559

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Popular Name: 6-methyl-N-(4-methylsulfanylphenyl)-2,3-dihydrobenzothiophene-2-carboxamide 6-methyl-N-(4-methylsulfanylphen…

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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) 4.01 -0.92 -10.97 1 2 0 29 315.463 3 ↓

Analogs

13014969
13014969

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Popular Name: (2S)-N-[2-(2-amino-2-oxo-ethyl)sulfanylphenyl]-6-methyl-2,3-dihydrobenzothiophene-2-carboxamide (2S)-N-[2-(2-amino-2-oxo-ethyl)s…

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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) 2.70 6.78 -15.55 3 4 0 72 358.488 5 ↓

Analogs

13014966
13014966

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Popular Name: (2R)-N-[2-(2-amino-2-oxo-ethyl)sulfanylphenyl]-6-methyl-2,3-dihydrobenzothiophene-2-carboxamide (2R)-N-[2-(2-amino-2-oxo-ethyl)s…

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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) 2.70 6.8 -16.16 3 4 0 72 358.488 5 ↓

Analogs

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Popular Name: 4-[[(2R)-2,3-dihydrobenzothiophene-2-carbonyl]amino]benzoic 4-[[(2R)-2,3-dihydrobenzothiophe…

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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) 3.07 8.58 -55.18 1 4 -1 69 298.343 3 ↓

Analogs

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Popular Name: 4-[[(2S)-2,3-dihydrobenzothiophene-2-carbonyl]amino]benzoic 4-[[(2S)-2,3-dihydrobenzothiophe…

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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) 3.07 8.57 -56.44 1 4 -1 69 298.343 3 ↓

Analogs

14231450
14231450
25442959
25442959
25442963
25442963

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Popular Name: (2S)-N-[3-(dimethylsulfamoyl)phenyl]-2,3-dihydrobenzothiophene-2-carboxamide (2S)-N-[3-(dimethylsulfamoyl)phe…

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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) 2.44 6.01 -19.74 1 5 0 66 362.476 4 ↓

Analogs

25442959
25442959
25442963
25442963
14231447
14231447

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Popular Name: (2R)-N-[3-(dimethylsulfamoyl)phenyl]-2,3-dihydrobenzothiophene-2-carboxamide (2R)-N-[3-(dimethylsulfamoyl)phe…

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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) 2.44 6.06 -19.94 1 5 0 66 362.476 4 ↓

Analogs

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Popular Name: (2R)-N-[4-(hydroxymethyl)phenyl]-2,3-dihydrobenzothiophene-2-carboxamide (2R)-N-[4-(hydroxymethyl)phenyl]…

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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) 2.49 5.37 -11.9 2 3 0 49 285.368 3 ↓

Analogs

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Popular Name: (2S)-N-[4-(hydroxymethyl)phenyl]-2,3-dihydrobenzothiophene-2-carboxamide (2S)-N-[4-(hydroxymethyl)phenyl]…

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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) 2.49 5.35 -13.19 2 3 0 49 285.368 3 ↓

Analogs

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Popular Name: (2R)-N-[2-(hydroxymethyl)phenyl]-2,3-dihydrobenzothiophene-2-carboxamide (2R)-N-[2-(hydroxymethyl)phenyl]…

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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) 2.44 5.66 -11.08 2 3 0 49 285.368 3 ↓

Analogs

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Popular Name: (2S)-N-[2-(hydroxymethyl)phenyl]-2,3-dihydrobenzothiophene-2-carboxamide (2S)-N-[2-(hydroxymethyl)phenyl]…

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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) 2.44 5.64 -11.97 2 3 0 49 285.368 3 ↓

Analogs

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Popular Name: (2S)-N-[2-[(1S)-1-hydroxyethyl]phenyl]-2,3-dihydrobenzothiophene-2-carboxamide (2S)-N-[2-[(1S)-1-hydroxyethyl]p…

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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) 2.67 6.43 -10.6 2 3 0 49 299.395 3 ↓

Analogs

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Popular Name: (2S)-N-[2-[(1R)-1-hydroxyethyl]phenyl]-2,3-dihydrobenzothiophene-2-carboxamide (2S)-N-[2-[(1R)-1-hydroxyethyl]p…

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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) 2.67 6.49 -10.7 2 3 0 49 299.395 3 ↓

Analogs

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Popular Name: (2R)-N-[2-[(1S)-1-hydroxyethyl]phenyl]-2,3-dihydrobenzothiophene-2-carboxamide (2R)-N-[2-[(1S)-1-hydroxyethyl]p…

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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) 2.67 6.42 -11.27 2 3 0 49 299.395 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[2-[(1R)-1-hydroxyethyl]phenyl]-2,3-dihydrobenzothiophene-2-carboxamide (2R)-N-[2-[(1R)-1-hydroxyethyl]p…

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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) 2.67 6.48 -11.42 2 3 0 49 299.395 3 ↓

Parameters Provided:

ring.id = 57297
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 = 57297 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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