UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

42393375
42393375
42393378
42393378

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Popular Name: (2S)-1-(4-amino-1,3-benzothiazol-5-yl)-N,N-dimethyl-pyrrolidine-2-carboxamide (2S)-1-(4-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) 1.16 4.56 -11.29 2 5 0 62 290.392 2 ↓

Analogs

42393375
42393375
42393378
42393378

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Popular Name: (2R)-1-(4-amino-1,3-benzothiazol-5-yl)-N,N-dimethyl-pyrrolidine-2-carboxamide (2R)-1-(4-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) 1.16 4.57 -11.17 2 5 0 62 290.392 2 ↓

Analogs

42393362
42393362
42393366
42393366

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Popular Name: (2R)-1-(6-amino-2-methyl-1,3-benzothiazol-5-yl)-N,N-dimethyl-pyrrolidine-2-carboxamide (2R)-1-(6-amino-2-methyl-1,3-ben…

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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) 0.87 5.23 -17.84 2 5 0 62 304.419 2 ↓

Analogs

42393362
42393362
42393366
42393366

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Popular Name: (2S)-1-(6-amino-2-methyl-1,3-benzothiazol-5-yl)-N,N-dimethyl-pyrrolidine-2-carboxamide (2S)-1-(6-amino-2-methyl-1,3-ben…

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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) 0.87 5.09 -17.24 2 5 0 62 304.419 2 ↓

Analogs

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Popular Name: (3S)-3-methyl-1-(4-nitro-1,3-benzothiazol-5-yl)pyrrolidine-3-carboxylic (3S)-3-methyl-1-(4-nitro-1,3-ben…

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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 7.95 -54.57 0 7 -1 102 306.323 3 ↓
Lo Low (pH 4.5-6) 2.33 8.24 -42.31 1 7 0 103 307.331 3 ↓

Analogs

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Popular Name: (3R)-3-methyl-1-(4-nitro-1,3-benzothiazol-5-yl)pyrrolidine-3-carboxylic (3R)-3-methyl-1-(4-nitro-1,3-ben…

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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 7.99 -61.91 0 7 -1 102 306.323 3 ↓
Lo Low (pH 4.5-6) 2.33 8.23 -56.1 1 7 0 103 307.331 3 ↓

Analogs

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Popular Name: 5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-1,3-benzothiazol-4-amine 5-[(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) 2.01 5.55 -40.58 3 4 1 47 263.39 2 ↓
Mid Mid (pH 6-8) 2.01 3.16 -5.03 2 4 0 45 262.382 2 ↓

Analogs

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Popular Name: 5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1,3-benzothiazol-4-amine 5-[(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) 2.01 5.56 -40.53 3 4 1 47 263.39 2 ↓
Mid Mid (pH 6-8) 2.01 3.17 -5.09 2 4 0 45 262.382 2 ↓

Analogs

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Popular Name: 5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-1,3-benzothiazol-6-amine 5-[(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) 1.72 6.2 -42.07 3 4 1 47 277.417 2 ↓
Mid Mid (pH 6-8) 1.72 3.8 -6.79 2 4 0 45 276.409 2 ↓

Analogs

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Popular Name: 5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-1,3-benzothiazol-6-amine 5-[(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) 1.72 6.21 -41.33 3 4 1 47 277.417 2 ↓
Mid Mid (pH 6-8) 1.72 3.82 -7.4 2 4 0 45 276.409 2 ↓

Analogs

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Popular Name: 5-[(3R)-3-(diethylamino)pyrrolidin-1-yl]-1,3-benzothiazol-4-amine 5-[(3R)-3-(diethylamino)pyrrolid…

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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) 2.76 6.61 -38.33 3 4 1 47 291.444 4 ↓
Mid Mid (pH 6-8) 2.76 4.49 -4.73 2 4 0 45 290.436 4 ↓

Analogs

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Popular Name: 5-[(3S)-3-(diethylamino)pyrrolidin-1-yl]-1,3-benzothiazol-4-amine 5-[(3S)-3-(diethylamino)pyrrolid…

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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) 2.76 6.61 -38.38 3 4 1 47 291.444 4 ↓
Mid Mid (pH 6-8) 2.76 4.54 -4.78 2 4 0 45 290.436 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3R)-3-(diethylamino)pyrrolidin-1-yl]-2-methyl-1,3-benzothiazol-6-amine 5-[(3R)-3-(diethylamino)pyrrolid…

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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) 2.48 7.25 -40.01 3 4 1 47 305.471 4 ↓
Mid Mid (pH 6-8) 2.48 5.13 -6.61 2 4 0 45 304.463 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3S)-3-(diethylamino)pyrrolidin-1-yl]-2-methyl-1,3-benzothiazol-6-amine 5-[(3S)-3-(diethylamino)pyrrolid…

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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) 2.48 7.25 -39.06 3 4 1 47 305.471 4 ↓
Mid Mid (pH 6-8) 2.48 5.18 -6.74 2 4 0 45 304.463 4 ↓

Analogs

42433951
42433951

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Popular Name: [(2R)-1-(6-amino-2-methyl-1,3-benzothiazol-5-yl)pyrrolidin-2-yl]methanol [(2R)-1-(6-amino-2-methyl-1,3-be…

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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 3.15 -7.61 3 4 0 62 263.366 2 ↓

Analogs

42433950
42433950

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Popular Name: [(2S)-1-(6-amino-2-methyl-1,3-benzothiazol-5-yl)pyrrolidin-2-yl]methanol [(2S)-1-(6-amino-2-methyl-1,3-be…

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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 2.52 -8.71 3 4 0 62 263.366 2 ↓

Parameters Provided:

ring.id = 64358
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 = 64358 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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