UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

9303314
9303314

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Popular Name: (2R)-N-(4-ethyl-5-methyl-thiazol-2-yl)-2-[[4-ethyl-5-(morpholinomethyl)-1,2,4-triazol-3-yl]sulfanyl] (2R)-N-(4-ethyl-5-methyl-thiazol…

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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) 1.75 6.89 -13.24 1 8 0 85 424.596 8 ↓
Lo Low (pH 4.5-6) 1.75 9.14 -48.66 2 8 1 86 425.604 8 ↓

Analogs

9303314
9303314

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Popular Name: (2S)-N-(4-ethyl-5-methyl-thiazol-2-yl)-2-[[4-ethyl-5-(morpholinomethyl)-1,2,4-triazol-3-yl]sulfanyl] (2S)-N-(4-ethyl-5-methyl-thiazol…

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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) 1.75 6.89 -13.27 1 8 0 85 424.596 8 ↓
Lo Low (pH 4.5-6) 1.75 9.14 -48.76 2 8 1 86 425.604 8 ↓

Analogs

39745556
39745556
39745558
39745558
39757823
39757823
39757824
39757824
39762102
39762102

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Popular Name: (2S)-2-[[4-isobutyl-5-(morpholinomethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-thiazol-2-yl-propanamide (2S)-2-[[4-isobutyl-5-(morpholin…

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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) 1.48 6.09 -16.14 1 8 0 85 410.569 8 ↓
Lo Low (pH 4.5-6) 1.48 8.34 -52.47 2 8 1 86 411.577 8 ↓

Analogs

39745556
39745556
39745558
39745558
39757823
39757823
39757824
39757824
39762102
39762102

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[4-isobutyl-5-(morpholinomethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-thiazol-2-yl-propanamide (2R)-2-[[4-isobutyl-5-(morpholin…

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) 1.48 6.1 -16.19 1 8 0 85 410.569 8 ↓
Lo Low (pH 4.5-6) 1.48 8.35 -52.21 2 8 1 86 411.577 8 ↓

Parameters Provided:

ring.id = 1277
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 = 1277 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=1277&filter.purchasability=annotated

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