UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-4,5-dihydro-3H-benzo[e]benzimidazole 2-[(4-pyrimidin-2-ylpiperazin-1-…

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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) 2.22 10.38 -34.17 2 6 1 62 347.446 3 ↓
Hi High (pH 8-9.5) 2.22 9.55 -11.45 1 6 0 61 346.438 3 ↓
Mid Mid (pH 6-8) 2.22 12.58 -117.07 3 6 2 63 348.454 3 ↓

Analogs

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Popular Name: 1-(7-methoxy-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)-N-methyl-methanamine 1-(7-methoxy-4,5-dihydro-3H-benz…

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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) 1.71 4.19 -30.05 3 4 1 51 244.318 3 ↓
Hi High (pH 8-9.5) 1.71 3.5 -7.46 2 4 0 50 243.31 3 ↓
Mid Mid (pH 6-8) 1.71 4.93 -44.57 3 4 1 55 244.318 3 ↓

Analogs

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Popular Name: N-[(7-methoxy-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)methyl]ethanamine N-[(7-methoxy-4,5-dihydro-3H-ben…

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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) 2.08 5.12 -30.3 3 4 1 51 258.345 4 ↓
Hi High (pH 8-9.5) 2.08 4.43 -7.27 2 4 0 50 257.337 4 ↓
Mid Mid (pH 6-8) 2.08 5.79 -43.66 3 4 1 55 258.345 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methoxy-N-[(7-methoxy-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)methyl]ethanamine 2-methoxy-N-[(7-methoxy-4,5-dihy…

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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) 1.69 4.26 -30.58 3 5 1 60 288.371 6 ↓
Hi High (pH 8-9.5) 1.69 3.58 -8.93 2 5 0 59 287.363 6 ↓
Mid Mid (pH 6-8) 1.69 5.64 -115.6 4 5 2 65 289.379 6 ↓

Parameters Provided:

ring.id = 14511
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 = 14511 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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