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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (6S)-6-(3-chlorophenyl)-6-ethyl-pyrrolo[2,1-d][1,5]benzoxazepin-7-one (6S)-6-(3-chlorophenyl)-6-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) 5.22 11.36 -8.78 0 3 0 31 337.806 2 ↓

Analogs

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Popular Name: (6R)-6-(3-chlorophenyl)-6-ethyl-pyrrolo[2,1-d][1,5]benzoxazepin-7-one (6R)-6-(3-chlorophenyl)-6-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) 5.22 11.19 -10.12 0 3 0 31 337.806 2 ↓

Analogs

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Popular Name: (6S)-6-ethyl-6-(3-iodophenyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-one (6S)-6-ethyl-6-(3-iodophenyl)pyr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 1300 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 1300 0.34 Functional ≤ 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) 5.63 11.94 -8.4 0 3 0 31 429.257 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-6-ethyl-6-(3-iodophenyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-one (6R)-6-ethyl-6-(3-iodophenyl)pyr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 1300 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 1300 0.34 Functional ≤ 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) 5.63 11.77 -9.86 0 3 0 31 429.257 2 ↓

Analogs

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Popular Name: (6S)-6-(3-azidophenyl)-6-ethyl-pyrrolo[2,1-d][1,5]benzoxazepin-7-one (6S)-6-(3-azidophenyl)-6-ethyl-p…

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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) 5.60 8.56 -11.09 0 6 0 81 344.374 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-6-(3-azidophenyl)-6-ethyl-pyrrolo[2,1-d][1,5]benzoxazepin-7-one (6R)-6-(3-azidophenyl)-6-ethyl-p…

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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) 5.60 8.32 -10.15 0 6 0 81 344.374 3 ↓

Analogs

24168
24168

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Popular Name: (6R)-6-(3-ethoxyphenyl)-6-ethyl-pyrrolo[2,1-d][1,5]benzoxazepin-7-one (6R)-6-(3-ethoxyphenyl)-6-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) 4.98 10.85 -13.03 0 4 0 40 347.414 4 ↓

Analogs

24168
24168

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-6-(3-ethoxyphenyl)-6-ethyl-pyrrolo[2,1-d][1,5]benzoxazepin-7-one (6S)-6-(3-ethoxyphenyl)-6-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) 4.98 11.07 -13.98 0 4 0 40 347.414 4 ↓

Analogs

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Popular Name: (6S)-6-(3-aminophenyl)-6-ethyl-pyrrolo[2,1-d][1,5]benzoxazepin-7-one (6S)-6-(3-aminophenyl)-6-ethyl-p…

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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) 3.62 8.73 -11.38 2 4 0 57 318.376 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-6-(3-aminophenyl)-6-ethyl-pyrrolo[2,1-d][1,5]benzoxazepin-7-one (6R)-6-(3-aminophenyl)-6-ethyl-p…

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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) 3.62 8.5 -11.79 2 4 0 57 318.376 2 ↓

Analogs

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Popular Name: (6S)-6-ethyl-6-(4-iodophenyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-one (6S)-6-ethyl-6-(4-iodophenyl)pyr…

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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) 5.65 11.95 -9.16 0 3 0 31 429.257 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-6-ethyl-6-(4-iodophenyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-one (6R)-6-ethyl-6-(4-iodophenyl)pyr…

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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) 5.65 11.79 -9.36 0 3 0 31 429.257 2 ↓

Parameters Provided:

ring.id = 222756
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 = 222756 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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