UCSF
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Analogs

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Popular Name: pentanoic acid, 5-[[[[2-[(cyclohexylamino)carbonyl]phenyl]amino]thioxomethyl]amino]-5-oxo-, 3-phenylpropyl ester pentanoic acid, 5-[[[[2-[(cycloh…

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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) 4.64 14.54 -32.29 3 7 0 97 509.672 14 ↓

Analogs

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Popular Name: pentanoic acid, 5-[[[[2-[(cyclohexylamino)carbonyl]phenyl]methylamino]thioxomethyl]amino]-5-oxo-, 3-phenylpropyl ester pentanoic acid, 5-[[[[2-[(cycloh…

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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) 5.53 16.52 -32.06 2 7 0 88 523.699 14 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: pentanoic acid, 5-[[[[2-[(cyclohexylmethylamino)carbonyl]phenyl]amino]thioxomethyl]amino]-5-oxo-, 3-phenylpropyl ester pentanoic acid, 5-[[[[2-[(cycloh…

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) 4.42 15.74 -28.94 2 7 0 88 523.699 14 ↓

Parameters Provided:

ring.id = 231949
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 = 231949 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=231949&filter.purchasability=annotated

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