UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N2-(cyclopropylmethyl)-N2-ethyl-1,3-benzothiazole-2,6-diamine N2-(cyclopropylmethyl)-N2-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) 2.90 7.22 -8 2 3 0 42 247.367 4 ↓

Analogs

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Popular Name: N-[[(1S,2R)-2-methylcyclopropyl]methyl]-1,3-benzothiazol-2-amine N-[[(1S,2R)-2-methylcyclopropyl]…

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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 7.22 -6.43 1 2 0 25 218.325 3 ↓

Analogs

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Popular Name: N-[[(1S,2S)-2-methylcyclopropyl]methyl]-1,3-benzothiazol-2-amine N-[[(1S,2S)-2-methylcyclopropyl]…

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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 7.29 -6.38 1 2 0 25 218.325 3 ↓

Analogs

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Popular Name: N-[[(1R,2R)-2-methylcyclopropyl]methyl]-1,3-benzothiazol-2-amine N-[[(1R,2R)-2-methylcyclopropyl]…

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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 7.29 -6.38 1 2 0 25 218.325 3 ↓

Analogs

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Popular Name: N-[[(1R,2S)-2-methylcyclopropyl]methyl]-1,3-benzothiazol-2-amine N-[[(1R,2S)-2-methylcyclopropyl]…

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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 7.22 -6.43 1 2 0 25 218.325 3 ↓

Analogs

43411996
43411996
44659540
44659540

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Popular Name: 7-chloro-N-(cyclopropylmethyl)-1,3-benzothiazol-2-amine 7-chloro-N-(cyclopropylmethyl)-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) 3.85 7.11 -6.06 1 2 0 25 238.743 3 ↓

Analogs

43411995
43411995
44659538
44659538

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Popular Name: 5-bromo-N-(cyclopropylmethyl)-1,3-benzothiazol-2-amine 5-bromo-N-(cyclopropylmethyl)-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) 4.01 7.14 -5.33 1 2 0 25 283.194 3 ↓

Analogs

44659536
44659536

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Popular Name: N-(cyclopropylmethyl)-5-fluoro-1,3-benzothiazol-2-amine N-(cyclopropylmethyl)-5-fluoro-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) 3.36 6.6 -5.89 1 2 0 25 222.288 3 ↓

Analogs

43411993
43411993
44659534
44659534

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Popular Name: N-(cyclopropylmethyl)-5-methyl-1,3-benzothiazol-2-amine N-(cyclopropylmethyl)-5-methyl-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) 3.65 7.19 -6.55 1 2 0 25 218.325 3 ↓

Analogs

43411992
43411992
44659532
44659532

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Popular Name: 5-chloro-N-(cyclopropylmethyl)-1,3-benzothiazol-2-amine 5-chloro-N-(cyclopropylmethyl)-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) 3.88 7.04 -5.44 1 2 0 25 238.743 3 ↓

Parameters Provided:

ring.id = 324902
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 = 324902 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=324902&filter.purchasability=annotated

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