UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4890493
4890493
4890498
4890498

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Popular Name: (3R)-N-(2-chlorobenzyl)-N-[2-(cyclohexylamino)-2-keto-ethyl]-5-keto-tetrahydrothiophene-3-carboxamid (3R)-N-(2-chlorobenzyl)-N-[2-(cy…

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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) 4.11 -1.43 -16.27 1 5 0 66 408.951 6 ↓

Analogs

4890493
4890493
4890498
4890498

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Popular Name: (3S)-N-(2-chlorobenzyl)-N-[2-(cyclohexylamino)-2-keto-ethyl]-5-keto-tetrahydrothiophene-3-carboxamid (3S)-N-(2-chlorobenzyl)-N-[2-(cy…

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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) 4.11 -1.36 -12.85 1 5 0 66 408.951 6 ↓

Analogs

4890493
4890493
4890498
4890498
1328306
1328306
1328309
1328309

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Popular Name: (3R)-N-[2-(cyclohexylamino)-2-keto-ethyl]-N-(4-fluorobenzyl)-5-keto-tetrahydrothiophene-3-carboxamid (3R)-N-[2-(cyclohexylamino)-2-ke…

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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) 3.64 9.3 -19.86 1 5 0 66 392.496 6 ↓

Analogs

4890493
4890493
4890498
4890498
1328306
1328306
1328309
1328309

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[2-(cyclohexylamino)-2-keto-ethyl]-N-(4-fluorobenzyl)-5-keto-tetrahydrothiophene-3-carboxamid (3S)-N-[2-(cyclohexylamino)-2-ke…

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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) 3.64 9.29 -15.84 1 5 0 66 392.496 6 ↓

Analogs

1328301
1328301
1328304
1328304

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Popular Name: N-(cyclohexylcarbamoylmethyl)-N-[(2-methoxyphenyl)methyl]-5-oxo-tetrahydrothiophene-3-carboxamide N-(cyclohexylcarbamoylmethyl)-N-…

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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) 3.49 -0.84 -14.17 1 6 0 75 404.532 7 ↓

Analogs

1328301
1328301
1328304
1328304

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclohexylcarbamoylmethyl)-N-[(2-methoxyphenyl)methyl]-5-oxo-tetrahydrothiophene-3-carboxamide N-(cyclohexylcarbamoylmethyl)-N-…

Find On: PubMed — Wikipedia — Google

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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) 3.49 -0.98 -16.88 1 6 0 75 404.532 7 ↓

Parameters Provided:

ring.id = 225220
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 = 225220 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=225220&filter.purchasability=annotated

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