UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-benzyl-2-[[(1S)-1-cyclohexylpropyl]amino]acetamide N-benzyl-2-[[(1S)-1-cyclohexylpr…

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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) 4.26 8.21 -39.61 3 3 1 46 289.443 7 ↓
Hi High (pH 8-9.5) 4.26 7.33 -6.03 2 3 0 41 288.435 7 ↓

Analogs

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Popular Name: N-benzyl-2-[[(1R)-1-cyclohexylpropyl]amino]acetamide N-benzyl-2-[[(1R)-1-cyclohexylpr…

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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) 4.26 8.18 -39.75 3 3 1 46 289.443 7 ↓
Hi High (pH 8-9.5) 4.26 7.21 -6.05 2 3 0 41 288.435 7 ↓

Analogs

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Popular Name: (2R)-2-[[2-[allyl(cyclohexylmethyl)amino]acetyl]amino]-N-methyl-2-phenyl-acetamide (2R)-2-[[2-[allyl(cyclohexylmeth…

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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 8.86 -38.32 3 5 1 63 358.506 9 ↓
Hi High (pH 8-9.5) 3.57 7.07 -11.5 2 5 0 61 357.498 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[2-[allyl(cyclohexylmethyl)amino]acetyl]amino]-N-methyl-2-phenyl-acetamide (2S)-2-[[2-[allyl(cyclohexylmeth…

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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 8.86 -39.57 3 5 1 63 358.506 9 ↓
Hi High (pH 8-9.5) 3.57 7.07 -12.05 2 5 0 61 357.498 9 ↓

Analogs

37864257
37864257
42862348
42862348
42862351
42862351
42862354
42862354
42862357
42862357

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-2-(cyclohexylmethylamino)acetamide N-benzyl-2-(cyclohexylmethylamin…

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) 3.04 7.15 -42.92 3 3 1 46 261.389 6 ↓
Hi High (pH 8-9.5) 3.04 5.8 -6.51 2 3 0 41 260.381 6 ↓

Parameters Provided:

ring.id = 201297
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 = 201297 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=201297&filter.purchasability=annotated

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