UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-(1,3-benzothiazol-2-yl)-4-hydroxy-piperidine-4-carboxylic 1-(1,3-benzothiazol-2-yl)-4-hydr…

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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 6 -47.22 1 5 -1 76 277.325 2 ↓

Analogs

36640217
36640217

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Popular Name: (3R)-N-allyl-1-(1,3-benzothiazol-2-yl)piperidine-3-carboxamide (3R)-N-allyl-1-(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) 3.12 7.45 -9.43 1 4 0 45 301.415 4 ↓

Analogs

36640216
36640216

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Popular Name: (3S)-N-allyl-1-(1,3-benzothiazol-2-yl)piperidine-3-carboxamide (3S)-N-allyl-1-(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) 3.12 7.45 -9.42 1 4 0 45 301.415 4 ↓

Analogs

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Popular Name: 1-[1-(1,3-benzothiazol-2-yl)-4-piperidyl]-N-methyl-methanamine 1-[1-(1,3-benzothiazol-2-yl)-4-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) 3.15 7.79 -48.43 2 3 1 33 262.402 3 ↓

Analogs

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Popular Name: N-[[1-(1,3-benzothiazol-2-yl)-4-piperidyl]methyl]ethanamine N-[[1-(1,3-benzothiazol-2-yl)-4-…

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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) 3.18 8.66 -47.66 2 3 1 33 276.429 4 ↓

Analogs

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Popular Name: N-[[1-(1,3-benzothiazol-2-yl)-4-piperidyl]methyl]propan-1-amine N-[[1-(1,3-benzothiazol-2-yl)-4-…

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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) 3.68 9.42 -48.72 2 3 1 33 290.456 5 ↓

Analogs

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Popular Name: N-[[1-(1,3-benzothiazol-2-yl)-4-piperidyl]methyl]propan-2-amine N-[[1-(1,3-benzothiazol-2-yl)-4-…

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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) 3.83 9.17 -46.55 2 3 1 33 290.456 4 ↓

Analogs

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Popular Name: 2-(1-piperidyl)-1,3-benzothiazol-6-amine 2-(1-piperidyl)-1,3-benzothiazol…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50417-2-O Leishmania Infantum (cluster #2 Of 4), Other Other 10000 0.44 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50417 Z50417 Leishmania Infantum 10000 0.44 Functional ≤ 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) 2.56 5.8 -7.82 2 3 0 42 233.34 1 ↓

Analogs

14235584
14235584

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Popular Name: (1-Benzothiazol-2-yl-piperidin-3-yl)-methanol (1-Benzothiazol-2-yl-piperidin-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) 2.74 3.93 -9.52 1 3 0 36 248.351 2 ↓

Analogs

14235579
14235579

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Popular Name: (1-Benzothiazol-2-yl-piperidin-3-yl)-methanol (1-Benzothiazol-2-yl-piperidin-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) 2.74 3.79 -9.56 1 3 0 36 248.351 2 ↓

Analogs

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Popular Name: tert-butyl (1-(benzo[d]thiazol-2-yl)piperidin-4-yl)carbamate tert-butyl (1-(benzo[d]thiazol-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) 5.61 7.71 -10.36 1 5 0 54 333.457 4 ↓

Analogs

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Popular Name: 1-(1,3-benzothiazol-2-yl)-4-methyl-piperidine-4-carboxylic 1-(1,3-benzothiazol-2-yl)-4-meth…

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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) 2.86 8.71 -49.21 0 4 -1 56 275.353 2 ↓

Analogs

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Popular Name: 1-(1,3-benzothiazol-2-yl)-4-ethyl-piperidine-4-carboxylic 1-(1,3-benzothiazol-2-yl)-4-ethy…

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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) 3.19 9.16 -48.28 0 4 -1 56 289.38 3 ↓

Analogs

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Popular Name: 1-(1,3-benzothiazol-2-yl)-4-propyl-piperidine-4-carboxylic 1-(1,3-benzothiazol-2-yl)-4-prop…

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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) 3.75 9.93 -48.55 0 4 -1 56 303.407 4 ↓

Analogs

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Popular Name: (3S)-1-(1,3-benzothiazol-2-yl)-3-methyl-piperidine-3-carboxylic (3S)-1-(1,3-benzothiazol-2-yl)-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) 2.86 9.1 -50.95 0 4 -1 56 275.353 2 ↓

Analogs

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Popular Name: (3R)-1-(1,3-benzothiazol-2-yl)-3-methyl-piperidine-3-carboxylic (3R)-1-(1,3-benzothiazol-2-yl)-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) 2.86 9.09 -50.92 0 4 -1 56 275.353 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(1,3-benzothiazol-2-yl)-3-ethyl-piperidine-3-carboxylic (3S)-1-(1,3-benzothiazol-2-yl)-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) 3.19 9.55 -48.71 0 4 -1 56 289.38 3 ↓

Analogs

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Popular Name: (3R)-1-(1,3-benzothiazol-2-yl)-3-ethyl-piperidine-3-carboxylic (3R)-1-(1,3-benzothiazol-2-yl)-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) 3.19 9.77 -53.9 0 4 -1 56 289.38 3 ↓

Analogs

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Popular Name: (3S)-1-(1,3-benzothiazol-2-yl)-3-propyl-piperidine-3-carboxylic (3S)-1-(1,3-benzothiazol-2-yl)-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) 3.75 10.31 -48.89 0 4 -1 56 303.407 4 ↓

Analogs

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Popular Name: (3R)-1-(1,3-benzothiazol-2-yl)-3-propyl-piperidine-3-carboxylic (3R)-1-(1,3-benzothiazol-2-yl)-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) 3.75 10.53 -54.26 0 4 -1 56 303.407 4 ↓

Analogs

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Popular Name: N-[1-(1,3-benzothiazol-2-yl)-4-piperidyl]-N-methyl-acetamide N-[1-(1,3-benzothiazol-2-yl)-4-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) 2.38 8.07 -11.93 0 4 0 36 289.404 2 ↓

Analogs

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Popular Name: (1-(benzo[d]thiazol-2-yl)piperidin-4-yl)methanol (1-(benzo[d]thiazol-2-yl)piperid…

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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) 2.74 5.2 -8.24 1 3 0 36 248.351 2 ↓

Analogs

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Popular Name: 2-[1-(1,3-benzothiazol-2-yl)-4-piperidyl]-N-methyl-ethanamine 2-[1-(1,3-benzothiazol-2-yl)-4-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) 3.61 8.4 -46.86 2 3 1 33 276.429 4 ↓

Analogs

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Popular Name: 2-[(2S)-1-(1,3-benzothiazol-2-yl)-2-piperidyl]-N-methyl-ethanamine 2-[(2S)-1-(1,3-benzothiazol-2-yl…

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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) 3.55 8.86 -40.55 2 3 1 33 276.429 4 ↓

Analogs

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Popular Name: 2-[(2R)-1-(1,3-benzothiazol-2-yl)-2-piperidyl]-N-methyl-ethanamine 2-[(2R)-1-(1,3-benzothiazol-2-yl…

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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) 3.55 8.85 -40.51 2 3 1 33 276.429 4 ↓

Analogs

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Popular Name: N-[[1-(1,3-benzothiazol-2-yl)-4-piperidyl]methyl]acetamide N-[[1-(1,3-benzothiazol-2-yl)-4-…

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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) 2.52 6.96 -14.74 1 4 0 45 289.404 3 ↓

Analogs

12812494
12812494

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Popular Name: 1-(1,3-benzothiazol-2-yl)-N,N-dimethyl-piperidine-4-carboxamide 1-(1,3-benzothiazol-2-yl)-N,N-di…

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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) 2.28 7.72 -14.32 0 4 0 36 289.404 2 ↓

Analogs

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Popular Name: 1-(1,3-benzothiazol-2-yl)-4-(hydroxymethyl)piperidin-4-ol 1-(1,3-benzothiazol-2-yl)-4-(hyd…

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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) 1.79 2.62 -8.34 2 4 0 57 264.35 2 ↓

Analogs

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Popular Name: N-[1-(1,3-benzothiazol-2-yl)-4-piperidyl]acetamide N-[1-(1,3-benzothiazol-2-yl)-4-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) 2.13 6.24 -12.71 1 4 0 45 275.377 2 ↓

Parameters Provided:

ring.id = 29239
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 = 29239 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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