UCSF
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Analogs

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Popular Name: (E,2S,3R)-3-[3-(4-chlorophenyl)propanoylamino]-2-phenyl-6-(3-pyridyl)hex-5-enoic (E,2S,3R)-3-[3-(4-chlorophenyl)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) 4.92 13.6 -50.78 1 5 -1 82 447.942 10 ↓
Lo Low (pH 4.5-6) 4.92 14.08 -64.08 2 5 0 83 448.95 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E,2R,3R)-3-[3-(4-chlorophenyl)propanoylamino]-2-phenyl-6-(3-pyridyl)hex-5-enoic (E,2R,3R)-3-[3-(4-chlorophenyl)p…

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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) 4.92 14.47 -59.03 1 5 -1 82 447.942 10 ↓
Lo Low (pH 4.5-6) 4.92 14.95 -75.38 2 5 0 83 448.95 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E,2S,3S)-3-[3-(4-chlorophenyl)propanoylamino]-2-phenyl-6-(3-pyridyl)hex-5-enoic (E,2S,3S)-3-[3-(4-chlorophenyl)p…

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) 4.92 14.46 -59.68 1 5 -1 82 447.942 10 ↓
Lo Low (pH 4.5-6) 4.92 14.94 -77.44 2 5 0 83 448.95 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E,2R,3S)-3-[3-(4-chlorophenyl)propanoylamino]-2-phenyl-6-(3-pyridyl)hex-5-enoic (E,2R,3S)-3-[3-(4-chlorophenyl)p…

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) 4.92 13.59 -51.55 1 5 -1 82 447.942 10 ↓
Lo Low (pH 4.5-6) 4.92 14.08 -67.81 2 5 0 83 448.95 10 ↓

Parameters Provided:

ring.id = 197911
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 = 197911 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=197911&filter.purchasability=annotated

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