UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-(4,5-dimethylthiazol-2-yl)-N-propyl-tetrahydrothiopyran-4-amine 4-(4,5-dimethylthiazol-2-yl)-N-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) 2.66 7.11 -31.72 2 2 1 29 271.475 4 ↓
Mid Mid (pH 6-8) 2.66 6.4 -4.37 1 2 0 25 270.467 4 ↓

Analogs

41190753
41190753

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Popular Name: 4-(4-ethyl-5-methyl-thiazol-2-yl)-N-propyl-tetrahydrothiopyran-4-amine 4-(4-ethyl-5-methyl-thiazol-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) 3.24 7.72 -35.73 2 2 1 29 285.502 5 ↓
Mid Mid (pH 6-8) 3.24 7.14 -3.92 1 2 0 25 284.494 5 ↓

Analogs

41195070
41195070
41191232
41191232
41191671
41191671

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Popular Name: 4-(4-isopropylthiazol-2-yl)-N-propyl-tetrahydrothiopyran-4-amine 4-(4-isopropylthiazol-2-yl)-N-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) 3.50 7.52 -36.34 2 2 1 29 285.502 5 ↓
Mid Mid (pH 6-8) 3.50 6.93 -3.43 1 2 0 25 284.494 5 ↓

Analogs

41191232
41191232
41191671
41191671
41194674
41194674

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Popular Name: 4-(4-tert-butylthiazol-2-yl)-N-propyl-tetrahydrothiopyran-4-amine 4-(4-tert-butylthiazol-2-yl)-N-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) 4.16 8.08 -35.96 2 2 1 29 299.529 5 ↓
Mid Mid (pH 6-8) 4.16 7.49 -2.93 1 2 0 25 298.521 5 ↓

Analogs

41061152
41061152

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Popular Name: 4-(4,5-dimethylthiazol-2-yl)-N-isopropyl-tetrahydrothiopyran-4-amine 4-(4,5-dimethylthiazol-2-yl)-N-i…

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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) 2.46 6.76 -30.17 2 2 1 29 271.475 3 ↓
Mid Mid (pH 6-8) 2.46 5.48 -4.7 1 2 0 25 270.467 3 ↓

Analogs

41190753
41190753

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(4-ethyl-5-methyl-thiazol-2-yl)-N-isopropyl-tetrahydrothiopyran-4-amine 4-(4-ethyl-5-methyl-thiazol-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) 3.03 7.55 -32.87 2 2 1 29 285.502 4 ↓
Mid Mid (pH 6-8) 3.03 6.71 -4.36 1 2 0 25 284.494 4 ↓

Analogs

41197577
41197577
41191232
41191232
41191671
41191671

Draw Identity 99% 90% 80% 70%

Popular Name: N-isopropyl-4-(4-isopropylthiazol-2-yl)tetrahydrothiopyran-4-amine N-isopropyl-4-(4-isopropylthiazo…

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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) 3.29 7.34 -33.41 2 2 1 29 285.502 4 ↓
Mid Mid (pH 6-8) 3.29 6.46 -3.87 1 2 0 25 284.494 4 ↓

Analogs

41191232
41191232
41191671
41191671
41197361
41197361

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(4-tert-butylthiazol-2-yl)-N-isopropyl-tetrahydrothiopyran-4-amine 4-(4-tert-butylthiazol-2-yl)-N-i…

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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) 3.96 7.71 -33.67 2 2 1 29 299.529 4 ↓
Mid Mid (pH 6-8) 3.96 7.48 -2.18 1 2 0 25 298.521 4 ↓

Parameters Provided:

ring.id = 520711
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 = 520711 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=520711&filter.purchasability=annotated

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