UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

6402057
6402057

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Popular Name: 2-[[(3S)-1-mesylnipecotoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic-acid-ethyl-este 2-[[(3S)-1-mesylnipecotoyl]amino…

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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) 1.87 -4.46 -18.63 1 7 0 92 400.522 6 ↓

Analogs

40853110
40853110
40853113
40853113

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Popular Name: (3S)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-ethyl-piperidine-3-carboxamide (3S)-N-(3-cyano-5,6-dihydro-4H-c…

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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) 2.03 6.89 -41.69 3 4 1 69 304.439 3 ↓

Analogs

40853110
40853110
40853113
40853113

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-ethyl-piperidine-3-carboxamide (3R)-N-(3-cyano-5,6-dihydro-4H-c…

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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) 2.03 6.93 -41.94 3 4 1 69 304.439 3 ↓

Analogs

40853110
40853110
40853113
40853113

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-methyl-piperidine-3-carboxamide (3S)-N-(3-cyano-5,6-dihydro-4H-c…

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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) 1.69 6.49 -41.1 3 4 1 69 290.412 2 ↓

Analogs

40853110
40853110
40853113
40853113

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-methyl-piperidine-3-carboxamide (3R)-N-(3-cyano-5,6-dihydro-4H-c…

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) 1.69 6.49 -41.11 3 4 1 69 290.412 2 ↓

Parameters Provided:

ring.id = 241576
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 = 241576 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=241576&filter.purchasability=annotated

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