UCSF
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Analogs

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Popular Name: N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-3-[4-(2,2-difluoroethyl)piperazin-1-y N-[(6R)-3-cyano-6-methyl-4,5,6,7…

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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) 3.00 8.63 -47 2 5 1 61 397.515 6 ↓
Mid Mid (pH 6-8) 3.00 6.36 -9.82 1 5 0 59 396.507 6 ↓

Analogs

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Popular Name: N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-3-[4-(2,2-difluoroethyl)piperazin-1-y N-[(6S)-3-cyano-6-methyl-4,5,6,7…

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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) 3.00 8.63 -46.95 2 5 1 61 397.515 6 ↓
Mid Mid (pH 6-8) 3.00 6.36 -9.82 1 5 0 59 396.507 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-3-[4-(2,2-difluoroethyl)piperazin-1-yl]propanamide N-(3-cyano-4,5,6,7-tetrahydroben…

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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) 2.52 8.02 -47.17 2 5 1 61 383.488 6 ↓
Mid Mid (pH 6-8) 2.52 5.75 -10.14 1 5 0 59 382.48 6 ↓

Parameters Provided:

ring.id = 123676
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 = 123676 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=123676&filter.purchasability=annotated

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