UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-(1,4-diazepan-1-yl)-5-methyl-1,3-benzoxazole 2-(1,4-diazepan-1-yl)-5-methyl-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) 1.95 4.79 -47.11 2 4 1 46 232.307 1 ↓
Hi High (pH 8-9.5) 1.95 3.44 -8.59 1 4 0 41 231.299 1 ↓

Analogs

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Popular Name: 5-CHLORO-2-(1,4-DIAZEPAN-1-YL)BENZO[D]OXAZOLE 5-CHLORO-2-(1,4-DIAZEPAN-1-YL)BE…

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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) 2.18 4.63 -47.55 2 4 1 46 252.725 1 ↓
Hi High (pH 8-9.5) 2.18 3.28 -6.93 1 4 0 41 251.717 1 ↓

Analogs

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Popular Name: 5-tert-butyl-2-(1,4-diazepan-1-yl)-1,3-benzoxazole 5-tert-butyl-2-(1,4-diazepan-1-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) 3.20 6.45 -46.56 2 4 1 46 274.388 2 ↓
Hi High (pH 8-9.5) 3.20 5.1 -7.85 1 4 0 41 273.38 2 ↓

Analogs

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Popular Name: 2-(1,4-diazepan-1-yl)-5-(trifluoromethyl)-1,3-benzoxazole 2-(1,4-diazepan-1-yl)-5-(trifluo…

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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) 2.39 5.11 -48.38 2 4 1 46 286.277 2 ↓
Hi High (pH 8-9.5) 2.39 3.77 -6.95 1 4 0 41 285.269 2 ↓

Analogs

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Popular Name: 5,7-dichloro-2-(1,4-diazepan-1-yl)-1,3-benzoxazole 5,7-dichloro-2-(1,4-diazepan-1-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) 2.78 5.13 -46.22 2 4 1 46 287.17 1 ↓
Hi High (pH 8-9.5) 2.78 3.78 -5.46 1 4 0 41 286.162 1 ↓

Analogs

8739
8739

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Popular Name: 5-chloro-7-methyl-2-(4-methyl-1,4-diazepan-1-yl)-1,3-benzoxazole 5-chloro-7-methyl-2-(4-methyl-1,…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT3A-2-E Serotonin 3a (5-HT3a) Receptor (cluster #2 Of 5), Eukaryotic Eukaryotes 1 0.66 Binding ≤ 10μM
5HT3B-1-E Serotonin 3b (5-HT3b) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.66 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT3A_RAT P35563 Serotonin 3a (5-HT3a) Receptor, Rat 1.1 0.66 Binding ≤ 1μM
5HT3B_RAT Q9JJ16 Serotonin 3b (5-HT3b) Receptor, Rat 1.1 0.66 Binding ≤ 1μM
5HT3A_RAT P35563 Serotonin 3a (5-HT3a) Receptor, Rat 1.1 0.66 Binding ≤ 10μM
5HT3B_RAT Q9JJ16 Serotonin 3b (5-HT3b) Receptor, Rat 1.1 0.66 Binding ≤ 10μM

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 5.9 -41.71 1 4 1 34 280.779 1 ↓

Analogs

42453313
42453313

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Popular Name: 2-(4-ethyl-1,4-diazepan-1-yl)-1,3-benzoxazole 2-(4-ethyl-1,4-diazepan-1-yl)-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) 2.49 6.9 -39.27 1 4 1 34 246.334 2 ↓
Mid Mid (pH 6-8) 2.49 5.04 -7.98 0 4 0 33 245.326 2 ↓

Analogs

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Popular Name: 2-[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]acetamide 2-[4-(1,3-benzoxazol-2-yl)-1,4-d…

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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) 0.85 3.11 -43.9 3 6 1 77 275.332 3 ↓
Hi High (pH 8-9.5) 0.85 1.49 -12.69 2 6 0 76 274.324 3 ↓

Analogs

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Popular Name: 2-(4-methylsulfonyl-1,4-diazepan-1-yl)-1,3-benzoxazole 2-(4-methylsulfonyl-1,4-diazepan…

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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 2.71 -21.87 0 6 0 67 295.364 2 ↓

Parameters Provided:

ring.id = 124189
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 = 124189 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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