UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-(cyclopropylamino)-4-[4-[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]cyclobut-3-e 3-(cyclopropylamino)-4-[4-[2-(tr…

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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) -0.69 4.85 -37.82 2 7 1 85 432.426 3 ↓
Mid Mid (pH 6-8) -0.69 5.63 -25.24 1 7 0 88 431.418 3 ↓

Analogs

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Popular Name: 3-(cyclopropylamino)-4-[4-[[5-(p-tolyl)benzofuran-2-yl]methyl]-1,4-diazepan-1-yl]cyclobut-3-ene-1,2- 3-(cyclopropylamino)-4-[4-[[5-(p…

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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) 1.49 10.09 -105.31 3 6 2 73 457.574 4 ↓
Mid Mid (pH 6-8) 1.49 10.86 -58.57 2 6 1 76 456.566 4 ↓

Analogs

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Popular Name: 3-(cyclopropylamino)-4-[4-[[5-(3-fluorophenyl)benzofuran-2-yl]methyl]-1,4-diazepan-1-yl]cyclobut-3-e 3-(cyclopropylamino)-4-[4-[[5-(3…

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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) 1.18 9.48 -105.67 3 6 2 73 461.537 4 ↓
Mid Mid (pH 6-8) 1.18 10.25 -60.09 2 6 1 76 460.529 4 ↓

Parameters Provided:

ring.id = 19886
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 = 19886 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=19886&filter.purchasability=annotated

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