UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]butylBLAHone 4-[4-(1H-benzimidazol-2-yl)piper…

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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) 4.23 14.12 -100 4 6 2 67 431.584 6 ↓
Hi High (pH 8-9.5) 4.23 11.5 -13.73 2 6 0 64 429.568 6 ↓
Mid Mid (pH 6-8) 4.23 11.92 -30.45 3 6 1 66 430.576 6 ↓

Analogs

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Popular Name: 4-[4-(5-fluoro-1H-benzimidazol-2-yl)piperazin-1-yl]butylBLAHone 4-[4-(5-fluoro-1H-benzimidazol-2…

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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) 4.37 13.76 -52.18 3 6 1 65 448.566 6 ↓
Mid Mid (pH 6-8) 4.37 11.57 -13.83 2 6 0 64 447.558 6 ↓
Lo Low (pH 4.5-6) 4.37 14.14 -105.41 4 6 2 67 449.574 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[4-(5-fluoro-1H-benzimidazol-2-yl)piperazin-1-yl]butylBLAHone 4-[4-(5-fluoro-1H-benzimidazol-2…

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) 4.37 13.76 -52.18 3 6 1 65 448.566 6 ↓
Mid Mid (pH 6-8) 4.37 11.56 -13.82 2 6 0 64 447.558 6 ↓
Lo Low (pH 4.5-6) 4.37 14.15 -105.42 4 6 2 67 449.574 6 ↓

Analogs

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Popular Name: 4-[4-(5-methyl-1H-benzimidazol-2-yl)-1-piperidyl]butylBLAHone 4-[4-(5-methyl-1H-benzimidazol-2…

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) 4.85 13.12 -51.35 3 5 1 62 443.615 6 ↓
Lo Low (pH 4.5-6) 4.85 13.57 -99.75 4 5 2 63 444.623 6 ↓

Parameters Provided:

ring.id = 16106
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 = 16106 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=16106&filter.purchasability=annotated

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