UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2Z)-2-(6,7-dihydro-5H-benzothiophen-4-ylidene)acetic (2Z)-2-(6,7-dihydro-5H-benzothio…

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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) 1.82 6.93 -54.72 0 2 -1 40 193.247 1 ↓

Analogs

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Popular Name: (2Z)-2-(6,7-dihydro-5H-benzothiophen-4-ylidene)acetonitrile (2Z)-2-(6,7-dihydro-5H-benzothio…

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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) 2.36 6.75 -8 0 1 0 24 175.256 0 ↓

Analogs

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Popular Name: (2Z)-2-(6,7-dihydro-5H-benzothiophen-4-ylidene)ethanamine (2Z)-2-(6,7-dihydro-5H-benzothio…

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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) 1.38 4.37 -44.37 3 1 1 28 180.296 1 ↓
Hi High (pH 8-9.5) 1.38 3.97 -3.03 2 1 0 26 179.288 1 ↓

Analogs

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Popular Name: (3Z)-3-(6,7-dihydro-5H-benzothiophen-4-ylidene)propan-1-amine (3Z)-3-(6,7-dihydro-5H-benzothio…

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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) 1.65 5.21 -45.46 3 1 1 28 194.323 2 ↓

Parameters Provided:

ring.id = 210639
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 = 210639 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=210639&filter.purchasability=annotated

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