UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12039480
12039480
12039485
12039485
12039489
12039489

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Popular Name: 3-[2-[(3R)-3-[5-methyl-2-[[(2S)-tetrahydrofuran-2-yl]methylsulfanyl]pyrimidin-4-yl]-1-piperidyl]-2-o 3-[2-[(3R)-3-[5-methyl-2-[[(2S)-…

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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) 2.40 -4.67 -18.41 0 7 0 76 466.654 6 ↓

Analogs

12039485
12039485
12039489
12039489
12039476
12039476

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-[(3R)-3-[5-methyl-2-[[(2R)-tetrahydrofuran-2-yl]methylsulfanyl]pyrimidin-4-yl]-1-piperidyl]-2-o 3-[2-[(3R)-3-[5-methyl-2-[[(2R)-…

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) 2.40 -4.56 -18.31 0 7 0 76 466.654 6 ↓

Analogs

12039489
12039489
12039476
12039476
12039480
12039480

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-[(3S)-3-[5-methyl-2-[[(2S)-tetrahydrofuran-2-yl]methylsulfanyl]pyrimidin-4-yl]-1-piperidyl]-2-o 3-[2-[(3S)-3-[5-methyl-2-[[(2S)-…

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) 2.40 -4.69 -19.11 0 7 0 76 466.654 6 ↓

Analogs

12039476
12039476
12039480
12039480

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-[(3S)-3-[5-methyl-2-[[(2R)-tetrahydrofuran-2-yl]methylsulfanyl]pyrimidin-4-yl]-1-piperidyl]-2-o 3-[2-[(3S)-3-[5-methyl-2-[[(2R)-…

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) 2.40 -4.58 -19.76 0 7 0 76 466.654 6 ↓

Parameters Provided:

ring.id = 85139
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 = 85139 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=85139&filter.purchasability=annotated

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