UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

16690062
16690062
16690063
16690063
16690136
16690136

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Popular Name: 2-ethyl-5-[(R)-[(3S)-3-methyl-1-piperidyl]-(2-thienyl)methyl]thiazolo[2,3-e][1,2,4]triazol-6-ol 2-ethyl-5-[(R)-[(3S)-3-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) 3.94 9.22 -34.65 1 5 0 58 362.524 4 ↓
Mid Mid (pH 6-8) 3.94 7.02 -49.38 0 5 -1 56 361.516 4 ↓
Mid Mid (pH 6-8) 3.94 6.31 -6.05 1 5 0 54 362.524 4 ↓

Analogs

16690062
16690062
16690063
16690063
16690136
16690136

Draw Identity 99% 90% 80% 70%

Popular Name: 2-ethyl-5-[(S)-[(3S)-3-methyl-1-piperidyl]-(2-thienyl)methyl]thiazolo[2,3-e][1,2,4]triazol-6-ol 2-ethyl-5-[(S)-[(3S)-3-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) 3.94 9.23 -33.92 1 5 0 58 362.524 4 ↓
Mid Mid (pH 6-8) 3.94 7.03 -49.06 0 5 -1 56 361.516 4 ↓
Mid Mid (pH 6-8) 3.94 6.32 -6.02 1 5 0 54 362.524 4 ↓

Analogs

16690079
16690079

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Popular Name: ethyl 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) 3.80 7.93 -56.83 0 7 -1 83 419.552 7 ↓
Mid Mid (pH 6-8) 3.80 7.22 -10.15 1 7 0 80 420.56 7 ↓
Lo Low (pH 4.5-6) 3.80 10.14 -43.32 1 7 0 84 420.56 7 ↓

Analogs

16690062
16690062
16690063
16690063
16690136
16690136

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(S)-[(3S,5S)-3,5-dimethyl-1-piperidyl]-(2-thienyl)methyl]-2-ethyl-thiazolo[2,3-e][1,2,4]triazol-6 5-[(S)-[(3S,5S)-3,5-dimethyl-1-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) 4.41 9.81 -33.03 1 5 0 58 376.551 4 ↓
Hi High (pH 8-9.5) 4.41 7.97 -49.21 0 5 -1 56 375.543 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(R)-[(3S,5S)-3,5-dimethyl-1-piperidyl]-(2-thienyl)methyl]-2-ethyl-thiazolo[2,3-e][1,2,4]triazol-6 5-[(R)-[(3S,5S)-3,5-dimethyl-1-p…

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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) 4.41 9.82 -33.51 1 5 0 58 376.551 4 ↓
Hi High (pH 8-9.5) 4.41 7.98 -49.25 0 5 -1 56 375.543 4 ↓

Parameters Provided:

ring.id = 49272
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 = 49272 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=49272&filter.purchasability=annotated

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