UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[2-[[(1S)-1-cyclohexylethyl]amino]-2-oxo-ethyl]cyclopentanecarboxylic 1-[2-[[(1S)-1-cyclohexylethyl]am…

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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) 3.04 9.2 -59.91 1 4 -1 69 280.388 5 ↓
Mid Mid (pH 6-8) 3.04 6.74 -13.1 2 4 0 66 281.396 5 ↓

Analogs

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Popular Name: 1-[2-[[(1R)-1-cyclohexylethyl]amino]-2-oxo-ethyl]cyclopentanecarboxylic 1-[2-[[(1R)-1-cyclohexylethyl]am…

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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) 3.04 8.9 -58.6 1 4 -1 69 280.388 5 ↓
Mid Mid (pH 6-8) 3.04 6.43 -12.88 2 4 0 66 281.396 5 ↓

Analogs

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Popular Name: 2-[1-[2-[[(1S)-1-cyclohexylethyl]amino]-2-oxo-ethyl]cyclopentyl]acetic 2-[1-[2-[[(1S)-1-cyclohexylethyl…

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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) 3.31 8.99 -47.35 1 4 -1 69 294.415 6 ↓

Analogs

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Popular Name: 2-[1-[2-[[(1R)-1-cyclohexylethyl]amino]-2-oxo-ethyl]cyclopentyl]acetic 2-[1-[2-[[(1R)-1-cyclohexylethyl…

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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) 3.31 8.68 -47.68 1 4 -1 69 294.415 6 ↓

Analogs

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Popular Name: 1-[2-[[(1S)-1-cyclohexylpropyl]amino]-2-oxo-ethyl]cyclopentanecarboxylic 1-[2-[[(1S)-1-cyclohexylpropyl]a…

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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) 3.57 9.7 -59.01 1 4 -1 69 294.415 6 ↓
Mid Mid (pH 6-8) 3.57 7.3 -12.11 2 4 0 66 295.423 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[[(1R)-1-cyclohexylpropyl]amino]-2-oxo-ethyl]cyclopentanecarboxylic 1-[2-[[(1R)-1-cyclohexylpropyl]a…

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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) 3.57 9.6 -56.27 1 4 -1 69 294.415 6 ↓
Mid Mid (pH 6-8) 3.57 7.32 -12.25 2 4 0 66 295.423 6 ↓

Analogs

35280126
35280126
35280727
35280727
35280729
35280729
36198452
36198452
35280125
35280125

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Popular Name: 1-[2-[cyclohexylmethyl(methyl)amino]-2-oxo-ethyl]cyclopentanecarboxylic 1-[2-[cyclohexylmethyl(methyl)am…

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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) 2.95 10.31 -62.99 0 4 -1 60 280.388 5 ↓
Lo Low (pH 4.5-6) 2.95 7.84 -13.92 1 4 0 58 281.396 5 ↓

Parameters Provided:

ring.id = 221205
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 = 221205 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=221205&filter.purchasability=annotated

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