UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: ethyl ethyl

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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) 3.28 9.19 -39.79 2 4 1 43 297.463 10 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 3.28 9.06 -44.95 2 4 1 43 297.463 10 ↓

Analogs

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Popular Name: (2S)-4-[cyclohexylmethyl(methyl)amino]-2-(cyclopropylamino)butanamide (2S)-4-[cyclohexylmethyl(methyl)…

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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) 2.33 4.84 -43.78 4 4 1 60 268.425 8 ↓
Lo Low (pH 4.5-6) 2.33 5.76 -115.87 5 4 2 64 269.433 8 ↓

Analogs

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Popular Name: (2R)-4-[cyclohexylmethyl(methyl)amino]-2-(cyclopropylamino)butanamide (2R)-4-[cyclohexylmethyl(methyl)…

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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) 2.33 4.77 -49.99 4 4 1 60 268.425 8 ↓
Lo Low (pH 4.5-6) 2.33 5.75 -115.83 5 4 2 64 269.433 8 ↓

Analogs

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Popular Name: (2S)-4-[cyclohexylmethyl(methyl)amino]-2-(cyclopropylamino)butanoic (2S)-4-[cyclohexylmethyl(methyl)…

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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) 0.83 9.67 -82.05 3 4 1 61 269.409 8 ↓
Hi High (pH 8-9.5) 0.83 7.58 -33.11 2 4 0 60 268.401 8 ↓
Mid Mid (pH 6-8) 0.83 8.7 -49.95 2 4 0 57 268.401 8 ↓

Analogs

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Popular Name: (2R)-4-[cyclohexylmethyl(methyl)amino]-2-(cyclopropylamino)butanoic (2R)-4-[cyclohexylmethyl(methyl)…

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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) 0.83 9.57 -79.64 3 4 1 61 269.409 8 ↓
Hi High (pH 8-9.5) 0.83 7.61 -32.35 2 4 0 60 268.401 8 ↓
Mid Mid (pH 6-8) 0.83 8.6 -58.66 2 4 0 57 268.401 8 ↓

Analogs

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Popular Name: methyl methyl

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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) 2.90 8.14 -45.24 2 4 1 43 283.436 9 ↓

Analogs

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Popular Name: methyl methyl

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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) 2.90 8.27 -39.99 2 4 1 43 283.436 9 ↓

Analogs

43454502
43454502
43454503
43454503

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Popular Name: (2S)-N-(cyclohexylmethyl)-N'-cyclopropyl-N,2-dimethyl-propane-1,3-diamine (2S)-N-(cyclohexylmethyl)-N'-cyc…

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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) 3.53 9.78 -99.72 3 2 2 21 240.435 7 ↓

Analogs

43454502
43454502
43454503
43454503

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Popular Name: (2R)-N-(cyclohexylmethyl)-N'-cyclopropyl-N,2-dimethyl-propane-1,3-diamine (2R)-N-(cyclohexylmethyl)-N'-cyc…

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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) 3.53 9.75 -99.6 3 2 2 21 240.435 7 ↓

Analogs

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Popular Name: (3S)-N3-(cyclohexylmethyl)-N1-cyclopropyl-N3-methyl-butane-1,3-diamine (3S)-N3-(cyclohexylmethyl)-N1-cy…

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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) 3.38 9.41 -104.1 3 2 2 21 240.435 7 ↓
Hi High (pH 8-9.5) 3.38 8.12 -32.34 2 2 1 16 239.427 7 ↓

Analogs

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Popular Name: (3R)-N3-(cyclohexylmethyl)-N1-cyclopropyl-N3-methyl-butane-1,3-diamine (3R)-N3-(cyclohexylmethyl)-N1-cy…

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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) 3.38 9.39 -104.29 3 2 2 21 240.435 7 ↓
Hi High (pH 8-9.5) 3.38 8.1 -33.54 2 2 1 16 239.427 7 ↓

Parameters Provided:

ring.id = 122852
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 = 122852 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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