UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2E)-2-[(2R)-2-phenylcyclohexylidene]acetic (2E)-2-[(2R)-2-phenylcyclohexyli…

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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) 3.50 9.08 -49.15 0 2 -1 40 215.272 2 ↓
Lo Low (pH 4.5-6) 3.50 7.05 -4.86 1 2 0 37 216.28 2 ↓

Analogs

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Popular Name: (2E)-2-[(2S)-2-phenylcyclohexylidene]acetic (2E)-2-[(2S)-2-phenylcyclohexyli…

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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) 3.50 9.08 -49.13 0 2 -1 40 215.272 2 ↓
Lo Low (pH 4.5-6) 3.50 7.04 -4.87 1 2 0 37 216.28 2 ↓

Analogs

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Popular Name: (2E)-2-[(2R)-2-(3-methoxyphenyl)cyclohexylidene]acetic (2E)-2-[(2R)-2-(3-methoxyphenyl)…

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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) 3.53 8.35 -50.01 0 3 -1 49 245.298 3 ↓
Lo Low (pH 4.5-6) 3.53 6.34 -6.26 1 3 0 47 246.306 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2E)-2-[(2S)-2-(3-methoxyphenyl)cyclohexylidene]acetic (2E)-2-[(2S)-2-(3-methoxyphenyl)…

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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) 3.53 8.36 -49.99 0 3 -1 49 245.298 3 ↓
Lo Low (pH 4.5-6) 3.53 6.33 -6.22 1 3 0 47 246.306 3 ↓

Parameters Provided:

ring.id = 138358
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 = 138358 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=138358&filter.purchasability=annotated

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