UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

1551372
1551372
5325057
5325057

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Popular Name: hexyl hexyl

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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) 4.16 1.67 -8.83 0 4 0 48 307.415 9 ↓

Analogs

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Popular Name: 4-chloro-N-(2-oxo-3H-benzothiazol-6-yl)-benzenesulfonamide 4-chloro-N-(2-oxo-3H-benzothiazo…

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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) 3.24 -6.25 -12.83 2 5 0 79 340.813 3 ↓
Hi High (pH 8-9.5) 3.24 -5.67 -35.81 1 5 -1 81 339.805 3 ↓

Analogs

35016838
35016838

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Popular Name: 3-(2-oxo-1,3-benzothiazol-3-yl)propyl 3-(2-oxo-1,3-benzothiazol-3-yl)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) 2.33 8.14 -37.86 1 6 -1 79 394.473 6 ↓
Mid Mid (pH 6-8) 3.08 9.24 -16.14 2 6 0 72 395.481 7 ↓

Analogs

35016836
35016836

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Popular Name: 3-(2-oxo-1,3-benzothiazol-3-yl)propyl 3-(2-oxo-1,3-benzothiazol-3-yl)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) 2.33 8.14 -38.23 1 6 -1 79 394.473 6 ↓
Mid Mid (pH 6-8) 3.08 9.24 -16.45 2 6 0 72 395.481 7 ↓

Analogs

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Popular Name: N-benzyl-N-methyl-2-oxo-3-(2-oxo-2-pyrrolidin-1-yl-ethyl)-1,3-benzothiazole-6-sulfonamide N-benzyl-N-methyl-2-oxo-3-(2-oxo…

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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) 2.33 8.41 -19.27 0 7 0 80 445.566 6 ↓

Analogs

15864393
15864393
9191826
9191826

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Popular Name: 6-indolin-1-ylsulfonyl-3-(2-oxo-2-pyrrolidin-1-yl-ethyl)-1,3-benzothiazol-2-one 6-indolin-1-ylsulfonyl-3-(2-oxo-…

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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) 2.62 8.39 -18.76 0 7 0 80 443.55 4 ↓

Analogs

15864395
15864395
15864393
15864393
15864394
15864394

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Popular Name: N-[(4-methoxyphenyl)methyl]-2-oxo-3-(2-oxo-2-pyrrolidin-1-yl-ethyl)-1,3-benzothiazole-6-sulfonamide N-[(4-methoxyphenyl)methyl]-2-ox…

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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) 2.14 5.78 -20.84 1 8 0 98 461.565 7 ↓

Analogs

4783147
4783147

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Popular Name: 3-(2-oxo-2-pyrrolidin-1-yl-ethyl)-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-one 3-(2-oxo-2-pyrrolidin-1-yl-ethyl…

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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) 1.33 5.6 -19.44 0 7 0 80 395.506 4 ↓

Analogs

15864395
15864395
12377430
12377430

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Popular Name: 6-morpholinosulfonyl-3-(2-oxo-2-pyrrolidin-1-yl-ethyl)-1,3-benzothiazol-2-one 6-morpholinosulfonyl-3-(2-oxo-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) 0.78 4.01 -20.21 0 8 0 89 411.505 4 ↓

Analogs

15864395
15864395
4783147
4783147
12377430
12377430

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Popular Name: 3-(2-morpholino-2-oxo-ethyl)-2-oxo-N-[[(2S)-tetrahydrofuran-2-yl]methyl]-1,3-benzothiazole-6-sulfona 3-(2-morpholino-2-oxo-ethyl)-2-o…

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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) 0.50 2.09 -20 1 9 0 107 441.531 6 ↓

Analogs

15864395
15864395
4783147
4783147
12377430
12377430

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Popular Name: 3-(2-morpholino-2-oxo-ethyl)-2-oxo-N-[[(2R)-tetrahydrofuran-2-yl]methyl]-1,3-benzothiazole-6-sulfona 3-(2-morpholino-2-oxo-ethyl)-2-o…

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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) 0.50 2.07 -22.02 1 9 0 107 441.531 6 ↓

Analogs

34946057
34946057

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Popular Name: 220752-37-4; C16880; S 1319 220752-37-4; C16880; S 1319

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADRB1-1-E Beta-1 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 61 0.63 Binding ≤ 10μM
ADRB2-1-E Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 51 0.64 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADRB1_HUMAN P08588 Beta-1 Adrenergic Receptor, Human 120 0.61 Binding ≤ 1μM
ADRB2_HUMAN P07550 Beta-2 Adrenergic Receptor, Human 5 0.73 Binding ≤ 1μM
ADRB1_HUMAN P08588 Beta-1 Adrenergic Receptor, Human 120 0.61 Binding ≤ 10μM
ADRB2_HUMAN P07550 Beta-2 Adrenergic Receptor, Human 5 0.73 Binding ≤ 10μM

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) 0.48 -1.73 -62.28 4 5 0 93 240.284 3 ↓
Hi High (pH 8-9.5) 0.48 -3.22 -37.7 3 5 -1 88 239.276 3 ↓

Analogs

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Popular Name: N-(2-morpholinoethyl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide N-(2-morpholinoethyl)-3-(2-oxo-1…

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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) 1.14 3.02 -12.84 1 6 0 64 335.429 6 ↓

Analogs

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Popular Name: 2-fluoro-5-nitro-N-[3-(2-oxo-1,3-benzothiazol-3-yl)propyl]benzamide 2-fluoro-5-nitro-N-[3-(2-oxo-1,3…

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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) 3.02 8.43 -15.73 1 7 0 97 375.381 6 ↓

Analogs

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Popular Name: methyl 3-(2-oxo-1,3-benzothiazol-3(2H)-yl)propanoate methyl 3-(2-oxo-1,3-benzothiazol…

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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) 1.71 6.18 -9.37 0 4 0 48 237.28 4 ↓

Analogs

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Popular Name: 6-amino-3-isopropyl-1,3-benzothiazol-2-one 6-amino-3-isopropyl-1,3-benzothi…

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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) 1.68 3.82 -8.23 2 3 0 48 208.286 1 ↓

Analogs

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Popular Name: 3-allyl-6-amino-1,3-benzothiazol-2-one 3-allyl-6-amino-1,3-benzothiazol…

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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) 1.58 3.86 -8.69 2 3 0 48 206.27 2 ↓

Analogs

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Popular Name: N-[[(3S)-1-methyl-3-piperidyl]methyl]-2-oxo-3H-1,3-benzothiazole-6-sulfonamide N-[[(3S)-1-methyl-3-piperidyl]me…

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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) 1.67 2.91 -49.12 3 6 1 83 342.466 4 ↓

Analogs

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Popular Name: N-[[(3R)-1-methyl-3-piperidyl]methyl]-2-oxo-3H-1,3-benzothiazole-6-sulfonamide N-[[(3R)-1-methyl-3-piperidyl]me…

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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) 1.67 2.92 -49.85 3 6 1 83 342.466 4 ↓

Parameters Provided:

ring.id = 3083
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 = 3083 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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