UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-(ethylcarbamoylamino)-N-[[(3S)-tetrahydrofuran-3-yl]methyl]cyclopentanecarboxamide 1-(ethylcarbamoylamino)-N-[[(3S)…

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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) 1.19 1.16 -17.75 3 6 0 79 283.372 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(ethylcarbamoylamino)-N-[[(3R)-tetrahydrofuran-3-yl]methyl]cyclopentanecarboxamide 1-(ethylcarbamoylamino)-N-[[(3R)…

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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) 1.19 1.15 -16.09 3 6 0 79 283.372 5 ↓

Analogs

48978597
48978597
48978599
48978599

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Popular Name: 1-amino-N-ethyl-N-[[(3S)-tetrahydrofuran-3-yl]methyl]cyclopentanecarboxamide 1-amino-N-ethyl-N-[[(3S)-tetrahy…

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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) 1.41 3.65 -49.52 3 4 1 57 241.355 4 ↓
Hi High (pH 8-9.5) 1.41 3.46 -9.42 2 4 0 56 240.347 4 ↓

Analogs

48978597
48978597
48978599
48978599

Draw Identity 99% 90% 80% 70%

Popular Name: 1-amino-N-ethyl-N-[[(3R)-tetrahydrofuran-3-yl]methyl]cyclopentanecarboxamide 1-amino-N-ethyl-N-[[(3R)-tetrahy…

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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) 1.41 3.52 -51.65 3 4 1 57 241.355 4 ↓
Hi High (pH 8-9.5) 1.41 3.68 -8.41 2 4 0 56 240.347 4 ↓

Analogs

41938894
41938894

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Popular Name: 1-cyano-N-[[(3S)-tetrahydrofuran-3-yl]methyl]cyclopentanecarboxamide 1-cyano-N-[[(3S)-tetrahydrofuran…

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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) 1.50 3.43 -7.8 1 4 0 62 222.288 3 ↓

Analogs

41938891
41938891

Draw Identity 99% 90% 80% 70%

Popular Name: 1-cyano-N-[[(3R)-tetrahydrofuran-3-yl]methyl]cyclopentanecarboxamide 1-cyano-N-[[(3R)-tetrahydrofuran…

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) 1.50 3.44 -8.53 1 4 0 62 222.288 3 ↓

Parameters Provided:

ring.id = 543083
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 = 543083 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=543083&filter.purchasability=annotated

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