UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2,2,2-trifluoro-1-[1-(5-isoquinolyl)triazol-4-yl]ethanone 2,2,2-trifluoro-1-[1-(5-isoquino…

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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) 2.09 6 -11.78 0 5 0 61 292.22 3 ↓
Lo Low (pH 4.5-6) 2.09 6.47 -44.41 1 5 1 62 293.228 3 ↓

Analogs

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Popular Name: 2-methoxyethyl 2-methoxyethyl

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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) 1.49 6.03 -15.59 0 7 0 79 312.329 6 ↓
Lo Low (pH 4.5-6) 1.49 6.5 -46.78 1 7 1 80 313.337 6 ↓

Analogs

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Popular Name: prop-2-ynyl prop-2-ynyl

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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) 1.86 7.34 -14.75 0 6 0 70 292.298 4 ↓
Lo Low (pH 4.5-6) 1.86 7.81 -46.38 1 6 1 71 293.306 4 ↓

Analogs

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Popular Name: propyl propyl

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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) 2.57 7.6 -13.11 0 6 0 70 296.33 5 ↓
Lo Low (pH 4.5-6) 2.57 8.07 -44.94 1 6 1 71 297.338 5 ↓

Analogs

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Popular Name: allyl allyl

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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) 2.34 7.38 -13.33 0 6 0 70 294.314 5 ↓
Lo Low (pH 4.5-6) 2.34 7.85 -45.09 1 6 1 71 295.322 5 ↓

Analogs

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Popular Name: 2-ethylsulfanylethyl 2-ethylsulfanylethyl

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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) 2.60 8.93 -13.32 0 6 0 70 342.424 7 ↓
Lo Low (pH 4.5-6) 2.60 9.4 -45.4 1 6 1 71 343.432 7 ↓

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) 2.07 6.8 -13.38 0 6 0 70 282.303 4 ↓
Lo Low (pH 4.5-6) 2.07 7.27 -45.13 1 6 1 71 283.311 4 ↓

Analogs

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Popular Name: but-3-ynyl but-3-ynyl

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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) 2.13 8.12 -13.77 0 6 0 70 306.325 5 ↓
Lo Low (pH 4.5-6) 2.13 8.59 -45.7 1 6 1 71 307.333 5 ↓

Analogs

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Popular Name: but-3-enyl but-3-enyl

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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) 2.61 8.17 -12.95 0 6 0 70 308.341 6 ↓
Lo Low (pH 4.5-6) 2.61 8.64 -44.86 1 6 1 71 309.349 6 ↓

Analogs

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Popular Name: (2-amino-2-oxo-ethyl) (2-amino-2-oxo-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) 0.43 3.72 -21.67 2 8 0 113 311.301 5 ↓
Lo Low (pH 4.5-6) 0.43 4.18 -52.46 3 8 1 114 312.309 5 ↓

Analogs

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Popular Name: 2,2-difluoroethyl 2,2-difluoroethyl

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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) 2.27 7.1 -17.24 0 6 0 70 318.283 5 ↓
Lo Low (pH 4.5-6) 2.27 7.57 -48.49 1 6 1 71 319.291 5 ↓

Analogs

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Popular Name: [(E)-but-2-enyl] [(E)-but-2-enyl]

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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) 2.59 8.24 -13.3 0 6 0 70 308.341 5 ↓
Lo Low (pH 4.5-6) 2.59 8.7 -45.06 1 6 1 71 309.349 5 ↓

Analogs

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Popular Name: 3-methoxypropyl 3-methoxypropyl

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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) 1.95 6.68 -14.49 0 7 0 79 326.356 7 ↓
Lo Low (pH 4.5-6) 1.95 7.14 -46.19 1 7 1 80 327.364 7 ↓

Analogs

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Popular Name: 2-isopentyloxyethyl 2-isopentyloxyethyl

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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) 3.15 9.09 -15.31 0 7 0 79 368.437 9 ↓
Lo Low (pH 4.5-6) 3.15 9.56 -46.36 1 7 1 80 369.445 9 ↓

Analogs

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Popular Name: 2-propoxyethyl 2-propoxyethyl

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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) 2.37 7.79 -15.15 0 7 0 79 340.383 8 ↓
Lo Low (pH 4.5-6) 2.37 8.26 -46.73 1 7 1 80 341.391 8 ↓

Analogs

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Popular Name: [(1S)-1-cyanoethyl] [(1S)-1-cyanoethyl]

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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) 1.84 7.22 -15.84 0 7 0 94 307.313 4 ↓
Lo Low (pH 4.5-6) 1.84 7.68 -47.42 1 7 1 95 308.321 4 ↓

Analogs

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Popular Name: [(1R)-1-cyanoethyl] [(1R)-1-cyanoethyl]

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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) 1.84 7.22 -15.54 0 7 0 94 307.313 4 ↓
Lo Low (pH 4.5-6) 1.84 7.68 -47.68 1 7 1 95 308.321 4 ↓

Analogs

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Popular Name: 2-[1-(5-isoquinolyl)triazol-4-yl]propan-2-amine 2-[1-(5-isoquinolyl)triazol-4-yl…

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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) 1.83 4.19 -56.26 3 5 1 71 254.317 2 ↓
Hi High (pH 8-9.5) 1.83 3.95 -12.31 2 5 0 70 253.309 2 ↓
Lo Low (pH 4.5-6) 1.83 4.66 -96.88 4 5 2 72 255.325 2 ↓

Parameters Provided:

ring.id = 103809
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 = 103809 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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