UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4R)-N-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[2-methyl-2-(4-methylpipe…

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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) 1.92 8.08 -94.19 3 3 2 24 309.523 4 ↓
Hi High (pH 8-9.5) 1.92 5.72 -37.58 2 3 1 23 308.515 4 ↓
Hi High (pH 8-9.5) 1.92 4.22 -2.11 1 3 0 19 307.507 4 ↓

Analogs

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Popular Name: (4S)-N-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[2-methyl-2-(4-methylpipe…

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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) 1.92 8.14 -96.12 3 3 2 24 309.523 4 ↓
Hi High (pH 8-9.5) 1.92 5.77 -37.16 2 3 1 23 308.515 4 ↓
Hi High (pH 8-9.5) 1.92 4.85 -2.04 1 3 0 19 307.507 4 ↓

Analogs

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Popular Name: (4R)-N-[2-(4-methylpiperazin-1-yl)ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[2-(4-methylpiperazin-1-y…

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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) 1.11 6.66 -94.41 3 3 2 24 281.469 4 ↓
Hi High (pH 8-9.5) 1.11 4.29 -40.71 2 3 1 23 280.461 4 ↓
Hi High (pH 8-9.5) 1.11 3.1 -2.96 1 3 0 19 279.453 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[2-(4-methylpiperazin-1-yl)ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[2-(4-methylpiperazin-1-y…

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) 1.11 6.67 -94.37 3 3 2 24 281.469 4 ↓
Hi High (pH 8-9.5) 1.11 4.3 -40.84 2 3 1 23 280.461 4 ↓
Hi High (pH 8-9.5) 1.11 3.22 -2.89 1 3 0 19 279.453 4 ↓

Parameters Provided:

ring.id = 210588
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 = 210588 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=210588&filter.purchasability=annotated

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