UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: methyl 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) 8.93 19.07 -11.05 0 6 0 57 591.748 16 ↓
Mid Mid (pH 6-8) 8.93 20.96 -42.51 1 6 1 58 592.756 16 ↓

Analogs

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Popular Name: (2S)-2-[bis[(E)-3-(3-phenoxyphenyl)prop-2-enyl]amino]propanoic (2S)-2-[bis[(E)-3-(3-phenoxyphen…

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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) 6.62 19.28 -43.21 1 5 0 63 505.614 12 ↓

Analogs

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Popular Name: methyl 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) 7.72 14.73 -12.74 1 6 0 68 535.64 14 ↓
Mid Mid (pH 6-8) 7.72 16.41 -44.17 2 6 1 69 536.648 14 ↓

Analogs

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Popular Name: (2S)-2-[bis[(E)-3-(3-phenoxyphenyl)prop-2-enyl]amino]butanedioic (2S)-2-[bis[(E)-3-(3-phenoxyphen…

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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) 5.80 19.61 -58.46 1 7 -1 103 548.615 14 ↓
Lo Low (pH 4.5-6) 5.80 17.62 -38.22 2 7 0 100 549.623 14 ↓

Parameters Provided:

ring.id = 148666
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 = 148666 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=148666&filter.purchasability=annotated

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