UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N5-[(1S)-2-cyclopropyl-1-methyl-ethyl]-2-methyl-1,3-benzothiazole-5,6-diamine N5-[(1S)-2-cyclopropyl-1-methyl-…

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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) 3.47 5.47 -7.92 3 3 0 51 261.394 4 ↓

Analogs

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Popular Name: N5-[(1R)-2-cyclopropyl-1-methyl-ethyl]-2-methyl-1,3-benzothiazole-5,6-diamine N5-[(1R)-2-cyclopropyl-1-methyl-…

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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) 3.47 5.54 -7.92 3 3 0 51 261.394 4 ↓

Analogs

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Popular Name: N5-[(1S)-2-cyclopropyl-1-methyl-ethyl]-1,3-benzothiazole-4,5-diamine N5-[(1S)-2-cyclopropyl-1-methyl-…

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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 4.79 -5.92 3 3 0 51 247.367 4 ↓

Analogs

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Popular Name: N5-[(1R)-2-cyclopropyl-1-methyl-ethyl]-1,3-benzothiazole-4,5-diamine N5-[(1R)-2-cyclopropyl-1-methyl-…

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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 4.87 -5.94 3 3 0 51 247.367 4 ↓

Analogs

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Popular Name: N-[(1S)-2-cyclopropyl-1-methyl-ethyl]-4-nitro-1,3-benzothiazol-5-amine N-[(1S)-2-cyclopropyl-1-methyl-e…

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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) 4.23 7.54 -14.11 1 5 0 71 277.349 5 ↓

Analogs

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Popular Name: N-[(1R)-2-cyclopropyl-1-methyl-ethyl]-4-nitro-1,3-benzothiazol-5-amine N-[(1R)-2-cyclopropyl-1-methyl-e…

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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) 4.23 7.62 -13.99 1 5 0 71 277.349 5 ↓

Analogs

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Popular Name: N-[(1S)-2-cyclopropyl-1-methyl-ethyl]-2-methyl-6-nitro-1,3-benzothiazol-5-amine N-[(1S)-2-cyclopropyl-1-methyl-e…

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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) 3.94 8.28 -6.61 1 5 0 71 291.376 5 ↓

Analogs

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Popular Name: N-[(1R)-2-cyclopropyl-1-methyl-ethyl]-2-methyl-6-nitro-1,3-benzothiazol-5-amine N-[(1R)-2-cyclopropyl-1-methyl-e…

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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) 3.94 8.36 -6.61 1 5 0 71 291.376 5 ↓

Analogs

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Popular Name: N-[(1S)-1-(cyclopropylmethyl)propyl]-4-nitro-1,3-benzothiazol-5-amine N-[(1S)-1-(cyclopropylmethyl)pro…

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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) 4.76 8.54 -14.11 1 5 0 71 291.376 6 ↓

Analogs

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Popular Name: N-[(1R)-1-(cyclopropylmethyl)propyl]-4-nitro-1,3-benzothiazol-5-amine N-[(1R)-1-(cyclopropylmethyl)pro…

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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) 4.76 8.22 -13.95 1 5 0 71 291.376 6 ↓

Analogs

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Popular Name: N-[(1S)-1-(cyclopropylmethyl)propyl]-2-methyl-6-nitro-1,3-benzothiazol-5-amine N-[(1S)-1-(cyclopropylmethyl)pro…

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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) 4.48 8.64 -6.5 1 5 0 71 305.403 6 ↓

Analogs

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Popular Name: N-[(1R)-1-(cyclopropylmethyl)propyl]-2-methyl-6-nitro-1,3-benzothiazol-5-amine N-[(1R)-1-(cyclopropylmethyl)pro…

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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) 4.48 9.24 -6.6 1 5 0 71 305.403 6 ↓

Analogs

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Popular Name: N5-[(1S)-1-(cyclopropylmethyl)propyl]-2-methyl-1,3-benzothiazole-5,6-diamine N5-[(1S)-1-(cyclopropylmethyl)pr…

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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) 4.00 5.83 -7.69 3 3 0 51 275.421 5 ↓

Analogs

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Popular Name: N5-[(1R)-1-(cyclopropylmethyl)propyl]-2-methyl-1,3-benzothiazole-5,6-diamine N5-[(1R)-1-(cyclopropylmethyl)pr…

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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) 4.00 6.48 -7.92 3 3 0 51 275.421 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N5-[(1S)-1-(cyclopropylmethyl)propyl]-1,3-benzothiazole-4,5-diamine N5-[(1S)-1-(cyclopropylmethyl)pr…

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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) 4.29 5.15 -5.95 3 3 0 51 261.394 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N5-[(1R)-1-(cyclopropylmethyl)propyl]-1,3-benzothiazole-4,5-diamine N5-[(1R)-1-(cyclopropylmethyl)pr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 4.29 5.83 -5.92 3 3 0 51 261.394 5 ↓

Parameters Provided:

ring.id = 521991
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 = 521991 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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