UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

10498539
10498539
10240554
10240554
10240555
10240555

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Popular Name: 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)-ethanone 2-[[5-(4-chlorophenyl)-4-phenyl-…

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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 -0.08 -11.62 0 6 0 60 428.945 5 ↓

Analogs

10240554
10240554
10240555
10240555
10498537
10498537

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)-ethanone 2-[[5-(4-chlorophenyl)-4-phenyl-…

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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 -0.08 -11.59 0 6 0 60 428.945 5 ↓

Analogs

11503370
11503370
11503373
11503373
10133276
10133276
10133282
10133282

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Popular Name: 1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]e 1-[(2S,6R)-2,6-dimethylmorpholin…

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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) 3.81 12.28 -16.03 0 6 0 60 426.517 5 ↓

Analogs

11503370
11503370
11503373
11503373
10133276
10133276
10133282
10133282

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]e 1-[(2S,6S)-2,6-dimethylmorpholin…

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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) 3.81 12.45 -15.85 0 6 0 60 426.517 5 ↓

Analogs

11503370
11503370
11503373
11503373

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]e 1-[(2R,6R)-2,6-dimethylmorpholin…

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) 3.81 12.44 -16.1 0 6 0 60 426.517 5 ↓

Parameters Provided:

ring.id = 8488
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 = 8488 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=8488&filter.purchasability=annotated

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