UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

17070660
17070660

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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) 2.81 9.13 -10.51 0 5 0 57 283.397 6 ↓
Lo Low (pH 4.5-6) 2.81 9.25 -34.63 1 5 1 58 284.405 6 ↓

Analogs

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Popular Name: 5-(cyclohexylmethyl)-4H-1,2,4-triazole-3-thiol 5-(cyclohexylmethyl)-4H-1,2,4-tr…

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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) 2.68 6.52 -42.24 1 3 -1 42 196.299 2 ↓
Mid Mid (pH 6-8) 2.68 6.21 -26.25 2 3 0 43 197.307 2 ↓
Lo Low (pH 4.5-6) 1.95 6.51 -11.04 2 3 0 44 197.307 2 ↓

Analogs

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Popular Name: 2-[1-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]cyclohexyl]acetic 2-[1-[(5-amino-1H-1,2,4-triazol-…

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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) 0.98 6.6 -49.25 3 6 -1 108 237.283 4 ↓
Lo Low (pH 4.5-6) 0.98 6.7 -52.92 4 6 0 109 238.291 4 ↓
Lo Low (pH 4.5-6) 0.98 4.16 -8.43 4 6 0 105 238.291 4 ↓

Analogs

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Popular Name: (R)-cyclohexyl-(4,5-dimethyl-1,2,4-triazol-3-yl)methanamine (R)-cyclohexyl-(4,5-dimethyl-1,2…

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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) -0.57 4.86 -48.57 3 4 1 58 209.317 2 ↓
Hi High (pH 8-9.5) -0.57 4.56 -9.71 2 4 0 57 208.309 2 ↓

Analogs

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Popular Name: (S)-cyclohexyl-(4,5-dimethyl-1,2,4-triazol-3-yl)methanamine (S)-cyclohexyl-(4,5-dimethyl-1,2…

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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) -0.57 5.3 -48.14 3 4 1 58 209.317 2 ↓
Hi High (pH 8-9.5) -0.57 4.99 -10.49 2 4 0 57 208.309 2 ↓

Analogs

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Popular Name: (R)-cyclohexyl-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methanamine (R)-cyclohexyl-(4-ethyl-5-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) -0.19 6.2 -47.27 3 4 1 58 223.344 3 ↓
Hi High (pH 8-9.5) -0.19 5.86 -10.04 2 4 0 57 222.336 3 ↓

Analogs

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Popular Name: (S)-cyclohexyl-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methanamine (S)-cyclohexyl-(4-ethyl-5-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) -0.19 6.14 -47.89 3 4 1 58 223.344 3 ↓
Hi High (pH 8-9.5) -0.19 5.85 -8.55 2 4 0 57 222.336 3 ↓

Analogs

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Popular Name: (R)-cyclohexyl-(5-methyl-4-propyl-1,2,4-triazol-3-yl)methanamine (R)-cyclohexyl-(5-methyl-4-propy…

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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) 0.31 6.45 -47.13 3 4 1 58 237.371 4 ↓
Hi High (pH 8-9.5) 0.31 6.13 -10.03 2 4 0 57 236.363 4 ↓

Analogs

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Popular Name: (S)-cyclohexyl-(5-methyl-4-propyl-1,2,4-triazol-3-yl)methanamine (S)-cyclohexyl-(5-methyl-4-propy…

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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) 0.31 6.65 -51.07 3 4 1 58 237.371 4 ↓
Hi High (pH 8-9.5) 0.31 6.41 -8.95 2 4 0 57 236.363 4 ↓

Analogs

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Popular Name: (R)-cyclohexyl-(4-isopropyl-5-methyl-1,2,4-triazol-3-yl)methanamine (R)-cyclohexyl-(4-isopropyl-5-me…

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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) 0.17 5.84 -46.97 3 4 1 58 237.371 3 ↓
Hi High (pH 8-9.5) 0.17 5.52 -10.02 2 4 0 57 236.363 3 ↓

Analogs

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Popular Name: (S)-cyclohexyl-(4-isopropyl-5-methyl-1,2,4-triazol-3-yl)methanamine (S)-cyclohexyl-(4-isopropyl-5-me…

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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) 0.17 5.96 -47.01 3 4 1 58 237.371 3 ↓
Hi High (pH 8-9.5) 0.17 5.66 -8.61 2 4 0 57 236.363 3 ↓

Analogs

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Popular Name: 1-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]cyclohexanecarboxylic 1-[(5-methyl-4-propyl-1,2,4-tria…

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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) 1.94 9.41 -66.42 0 5 -1 71 264.349 5 ↓
Lo Low (pH 4.5-6) 1.94 7.45 -10.56 1 5 0 68 265.357 5 ↓

Analogs

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Popular Name: 2-[1-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]acetic 2-[1-[(5-methyl-4-propyl-1,2,4-t…

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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) 2.22 9.79 -41.56 0 5 -1 71 278.376 6 ↓
Lo Low (pH 4.5-6) 2.22 7.8 -9.78 1 5 0 68 279.384 6 ↓

Analogs

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Popular Name: 1-[(4-isopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]cyclohexanecarboxylic 1-[(4-isopropyl-5-methyl-1,2,4-t…

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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) 1.81 8.74 -48.84 0 5 -1 71 264.349 4 ↓
Lo Low (pH 4.5-6) 1.81 6.74 -10.23 1 5 0 68 265.357 4 ↓

Analogs

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Popular Name: 2-[1-[(4-isopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]acetic 2-[1-[(4-isopropyl-5-methyl-1,2,…

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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) 2.08 9.03 -41.22 0 5 -1 71 278.376 5 ↓
Lo Low (pH 4.5-6) 2.08 6.85 -12.11 1 5 0 68 279.384 5 ↓

Analogs

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Popular Name: 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]cyclohexanecarboxylic 1-[(4,5-dimethyl-1,2,4-triazol-3…

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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 7.82 -49.65 0 5 -1 71 236.295 3 ↓
Lo Low (pH 4.5-6) 1.07 6.09 -11.62 1 5 0 68 237.303 3 ↓

Analogs

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Popular Name: 2-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]acetic 2-[1-[(4,5-dimethyl-1,2,4-triazo…

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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) 1.34 8.03 -62.83 0 5 -1 71 250.322 4 ↓
Lo Low (pH 4.5-6) 1.34 6.03 -12.57 1 5 0 68 251.33 4 ↓

Analogs

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Popular Name: 1-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]cyclohexanecarboxylic 1-[(4-ethyl-5-methyl-1,2,4-triaz…

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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) 1.44 8.65 -67.07 0 5 -1 71 250.322 4 ↓
Lo Low (pH 4.5-6) 1.44 6.68 -11.02 1 5 0 68 251.33 4 ↓

Analogs

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Popular Name: 2-[1-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]acetic 2-[1-[(4-ethyl-5-methyl-1,2,4-tr…

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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) 1.71 9.02 -41 0 5 -1 71 264.349 5 ↓
Lo Low (pH 4.5-6) 1.71 7.04 -10.15 1 5 0 68 265.357 5 ↓

Parameters Provided:

ring.id = 4472
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 = 4472 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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