UCSF
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Analogs

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Popular Name: 3-(6-methyl-1H-benzimidazol-2-yl)-4,5,6,7-tetrahydrobenzothiophen-2-amine 3-(6-methyl-1H-benzimidazol-2-yl…

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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) 3.59 7.08 -8.72 2 3 0 53 283.4 1 ↓

Analogs

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Popular Name: 3-(1-ethylbenzimidazol-2-yl)-4,5,6,7-tetrahydrobenzothiophen-2-amine 3-(1-ethylbenzimidazol-2-yl)-4,5…

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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) 3.61 8.96 -10.1 1 3 0 42 297.427 2 ↓
Mid Mid (pH 6-8) 4.36 8.84 -9.98 2 3 0 44 297.427 2 ↓
Lo Low (pH 4.5-6) 4.36 9.29 -21.65 3 3 1 45 298.435 2 ↓

Parameters Provided:

ring.id = 557357
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 = 557357 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=557357&filter.purchasability=annotated

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