UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[2-(methoxymethyl)benzimidazol-1-yl]ethanone 1-(3,4-dihydro-2H-quinolin-1-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) 3.12 9.56 -18.07 0 5 0 47 335.407 4 ↓
Lo Low (pH 4.5-6) 3.12 10.24 -34.42 1 5 1 49 336.415 4 ↓

Analogs

10519806
10519806

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Popular Name: 2-benzoimidazol-1-yl-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-ethanone 2-benzoimidazol-1-yl-1-(2-methyl…

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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) 3.39 1.04 -18.4 0 4 0 38 305.381 2 ↓

Analogs

10519805
10519805

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Popular Name: 2-benzoimidazol-1-yl-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-ethanone 2-benzoimidazol-1-yl-1-(2-methyl…

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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) 3.39 1.03 -18.33 0 4 0 38 305.381 2 ↓

Analogs

40183907
40183907
40184071
40184071
40184890
40184890
40185379
40185379
40188550
40188550

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Popular Name: 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone 1-(3,4-dihydro-2H-quinolin-1-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) 3.66 11.63 -17.41 0 4 0 38 351.475 4 ↓
Lo Low (pH 4.5-6) 3.66 12.07 -32.18 1 4 1 39 352.483 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-benzoimidazol-1-yl-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone 2-benzoimidazol-1-yl-1-(3,4-dihy…

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) 3.06 10.88 -18.74 0 4 0 38 291.354 2 ↓

Parameters Provided:

ring.id = 7349
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 = 7349 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=7349&filter.purchasability=annotated

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