UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[(1-methylpyrazol-4-yl)methyl]benzimidazol-5-amine 1-[(1-methylpyrazol-4-yl)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) 0.52 5.42 -14.8 2 5 0 62 227.271 2 ↓
Mid Mid (pH 6-8) 0.52 5.9 -38.26 3 5 1 63 228.279 2 ↓

Analogs

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Popular Name: 2-methyl-1-[(1-methylpyrazol-4-yl)methyl]benzimidazol-5-amine 2-methyl-1-[(1-methylpyrazol-4-y…

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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) 0.61 5.1 -14.91 2 5 0 62 241.298 2 ↓
Mid Mid (pH 6-8) 0.61 5.54 -31.5 3 5 1 63 242.306 2 ↓

Analogs

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Popular Name: 2-ethyl-1-[(1-methylpyrazol-4-yl)methyl]benzimidazol-5-amine 2-ethyl-1-[(1-methylpyrazol-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) 1.18 5.71 -14.43 2 5 0 62 255.325 3 ↓
Mid Mid (pH 6-8) 1.18 5.91 -30.18 3 5 1 63 256.333 3 ↓

Analogs

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Popular Name: 1-[(1-methylpyrazol-4-yl)methyl]-2-propyl-benzimidazol-5-amine 1-[(1-methylpyrazol-4-yl)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) 1.68 6.49 -14.22 2 5 0 62 269.352 4 ↓
Mid Mid (pH 6-8) 1.68 6.68 -30.13 3 5 1 63 270.36 4 ↓

Analogs

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Popular Name: 2-isopropyl-1-[(1-methylpyrazol-4-yl)methyl]benzimidazol-5-amine 2-isopropyl-1-[(1-methylpyrazol-…

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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) 1.66 6.24 -14.08 2 5 0 62 269.352 3 ↓
Mid Mid (pH 6-8) 1.66 6.5 -28.66 3 5 1 63 270.36 3 ↓

Analogs

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Popular Name: 2-tert-butyl-1-[(1-methylpyrazol-4-yl)methyl]benzimidazol-5-amine 2-tert-butyl-1-[(1-methylpyrazol…

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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 6.15 -14.81 2 5 0 62 283.379 3 ↓
Mid Mid (pH 6-8) 2.33 6.5 -27.52 3 5 1 63 284.387 3 ↓

Analogs

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Popular Name: 1-[(1-methylpyrazol-4-yl)methyl]-2-(trifluoromethyl)benzimidazol-5-amine 1-[(1-methylpyrazol-4-yl)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) 1.52 5.38 -11.92 2 5 0 62 295.268 3 ↓

Analogs

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Popular Name: (2R)-2-(2-ethylbenzimidazol-1-yl)-2-(1-methylpyrazol-4-yl)ethanamine (2R)-2-(2-ethylbenzimidazol-1-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) 0.92 5.21 -61.02 3 5 1 63 270.36 4 ↓
Hi High (pH 8-9.5) 0.92 4.84 -13.51 2 5 0 62 269.352 4 ↓
Lo Low (pH 4.5-6) 0.92 5.55 -102.32 4 5 2 65 271.368 4 ↓

Analogs

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Popular Name: (2S)-2-(2-ethylbenzimidazol-1-yl)-2-(1-methylpyrazol-4-yl)ethanamine (2S)-2-(2-ethylbenzimidazol-1-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) 0.92 5.47 -59.05 3 5 1 63 270.36 4 ↓
Hi High (pH 8-9.5) 0.92 5.26 -13.9 2 5 0 62 269.352 4 ↓
Lo Low (pH 4.5-6) 0.92 5.75 -104.28 4 5 2 65 271.368 4 ↓

Analogs

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Popular Name: (1S,2R)-1-(2-ethylbenzimidazol-1-yl)-1-(1-methylpyrazol-4-yl)propan-2-amine (1S,2R)-1-(2-ethylbenzimidazol-1…

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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) 1.32 5.93 -60.52 3 5 1 63 284.387 4 ↓
Hi High (pH 8-9.5) 1.32 5.3 -10.77 2 5 0 62 283.379 4 ↓
Lo Low (pH 4.5-6) 1.32 6.27 -101.17 4 5 2 65 285.395 4 ↓

Analogs

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Popular Name: (1R,2R)-1-(2-ethylbenzimidazol-1-yl)-1-(1-methylpyrazol-4-yl)propan-2-amine (1R,2R)-1-(2-ethylbenzimidazol-1…

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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) 1.32 6.02 -53.93 3 5 1 63 284.387 4 ↓
Hi High (pH 8-9.5) 1.32 5.68 -12.38 2 5 0 62 283.379 4 ↓
Lo Low (pH 4.5-6) 1.32 6.75 -99.74 4 5 2 65 285.395 4 ↓

Analogs

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Popular Name: (1S,2S)-1-(2-ethylbenzimidazol-1-yl)-1-(1-methylpyrazol-4-yl)propan-2-amine (1S,2S)-1-(2-ethylbenzimidazol-1…

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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) 1.32 6.27 -52.31 3 5 1 63 284.387 4 ↓
Hi High (pH 8-9.5) 1.32 6.05 -13.46 2 5 0 62 283.379 4 ↓
Lo Low (pH 4.5-6) 1.32 6.61 -100.75 4 5 2 65 285.395 4 ↓

Analogs

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Popular Name: (1R,2S)-1-(2-ethylbenzimidazol-1-yl)-1-(1-methylpyrazol-4-yl)propan-2-amine (1R,2S)-1-(2-ethylbenzimidazol-1…

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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) 1.32 6.06 -58.09 3 5 1 63 284.387 4 ↓
Hi High (pH 8-9.5) 1.32 5.82 -12.85 2 5 0 62 283.379 4 ↓
Lo Low (pH 4.5-6) 1.32 6.51 -99.35 4 5 2 65 285.395 4 ↓

Analogs

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Popular Name: 4-[(2-ethylbenzimidazol-1-yl)methyl]-2,5-dimethyl-pyrazol-3-amine 4-[(2-ethylbenzimidazol-1-yl)met…

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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) 1.96 7.11 -14.25 2 5 0 62 269.352 3 ↓
Mid Mid (pH 6-8) 1.96 7.24 -39.69 3 5 1 63 270.36 3 ↓
Lo Low (pH 4.5-6) 1.96 7.73 -78.73 4 5 2 64 271.368 3 ↓

Analogs

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Popular Name: 4-[(2-ethylbenzimidazol-1-yl)methyl]-N,2,5-trimethyl-pyrazol-3-amine 4-[(2-ethylbenzimidazol-1-yl)met…

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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 7.93 -38.09 2 5 1 49 284.387 4 ↓
Mid Mid (pH 6-8) 2.33 7.8 -14.17 1 5 0 48 283.379 4 ↓
Lo Low (pH 4.5-6) 2.33 8.78 -77.4 3 5 2 50 285.395 4 ↓

Analogs

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Popular Name: [4-[(2-ethylbenzimidazol-1-yl)methyl]-2,5-dimethyl-pyrazol-3-yl]hydrazine [4-[(2-ethylbenzimidazol-1-yl)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) 1.72 6.87 -15.05 3 6 0 74 284.367 4 ↓
Mid Mid (pH 6-8) 1.72 6.68 -62.61 4 6 1 75 285.375 4 ↓
Mid Mid (pH 6-8) 1.72 7.21 -31.06 4 6 1 75 285.375 4 ↓

Parameters Provided:

ring.id = 28439
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 = 28439 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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