UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-(ethylcarbamoylamino)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]cyclopentanecarboxamide 1-(ethylcarbamoylamino)-N-[[(2S)…

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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) 1.07 1.31 -16.71 3 6 0 79 283.372 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(ethylcarbamoylamino)-N-[[(2R)-tetrahydrofuran-2-yl]methyl]cyclopentanecarboxamide 1-(ethylcarbamoylamino)-N-[[(2R)…

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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) 1.07 1.33 -15.11 3 6 0 79 283.372 5 ↓

Analogs

19506550
19506550
19506552
19506552

Draw Identity 99% 90% 80% 70%

Popular Name: 1-amino-N-methyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]cyclopentanecarboxamide 1-amino-N-methyl-N-[[(2S)-tetrah…

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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) 0.92 3.47 -49.62 3 4 1 57 227.328 3 ↓
Mid Mid (pH 6-8) 0.92 3.36 -9.78 2 4 0 56 226.32 3 ↓

Analogs

19506550
19506550
19506552
19506552

Draw Identity 99% 90% 80% 70%

Popular Name: 1-amino-N-methyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]cyclopentanecarboxamide 1-amino-N-methyl-N-[[(2R)-tetrah…

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) 0.92 2.85 -47.15 3 4 1 57 227.328 3 ↓
Mid Mid (pH 6-8) 0.92 2.69 -7 2 4 0 56 226.32 3 ↓

Analogs

19506550
19506550
19506552
19506552

Draw Identity 99% 90% 80% 70%

Popular Name: 1-amino-N-ethyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]cyclopentanecarboxamide 1-amino-N-ethyl-N-[[(2S)-tetrahy…

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) 1.30 4.33 -46.24 3 4 1 57 241.355 4 ↓
Hi High (pH 8-9.5) 1.30 4.17 -8.99 2 4 0 56 240.347 4 ↓

Analogs

19506550
19506550
19506552
19506552

Draw Identity 99% 90% 80% 70%

Popular Name: 1-amino-N-ethyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]cyclopentanecarboxamide 1-amino-N-ethyl-N-[[(2R)-tetrahy…

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) 1.30 4.05 -49.4 3 4 1 57 241.355 4 ↓
Hi High (pH 8-9.5) 1.30 3.82 -8.14 2 4 0 56 240.347 4 ↓

Parameters Provided:

ring.id = 208767
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 = 208767 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=208767&filter.purchasability=annotated

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