UCSF
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Analogs

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Popular Name: 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-[[1-(difluoromethyl)imidazol-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) 1.53 7.03 -37.77 2 4 1 38 279.314 3 ↓
Hi High (pH 8-9.5) 1.53 5.75 -4.96 1 4 0 33 278.306 3 ↓
Lo Low (pH 4.5-6) 1.53 7.41 -97.18 3 4 2 39 280.322 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1-methylimidazol-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-[(1-methylimidazol-2-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) 0.97 7.8 -89.72 3 4 2 39 244.342 2 ↓
Hi High (pH 8-9.5) 0.97 5.98 -9.38 1 4 0 33 242.326 2 ↓
Mid Mid (pH 6-8) 0.97 7.23 -50.7 2 4 1 38 243.334 2 ↓

Analogs

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Popular Name: 1-[(5-chloro-1-methyl-imidazol-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-[(5-chloro-1-methyl-imidazol-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) 1.77 7.59 -50.6 2 4 1 38 277.779 2 ↓
Hi High (pH 8-9.5) 1.77 6.34 -7.7 1 4 0 33 276.771 2 ↓
Lo Low (pH 4.5-6) 1.77 7.72 -92.12 3 4 2 39 278.787 2 ↓

Analogs

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Popular Name: 1-[(1-ethylimidazol-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-[(1-ethylimidazol-2-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) 1.35 8.64 -89.56 3 4 2 39 258.369 3 ↓
Hi High (pH 8-9.5) 1.35 6.85 -8.86 1 4 0 33 256.353 3 ↓
Mid Mid (pH 6-8) 1.35 8.12 -50.32 2 4 1 38 257.361 3 ↓

Parameters Provided:

ring.id = 280688
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 = 280688 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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