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

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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

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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

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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

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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

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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 ↓

Analogs

24169
24169

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

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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) 6.20 14.12 -12.65 0 4 0 40 409.485 5 ↓

Analogs

24169
24169

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

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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) 6.20 13.93 -12.87 0 4 0 40 409.485 5 ↓

Analogs

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

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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 83 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 2 0.39 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) 6.22 14.11 -12.81 0 4 0 40 409.485 5 ↓

Analogs

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

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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 83 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 2 0.39 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) 6.22 13.97 -12.26 0 4 0 40 409.485 5 ↓

Analogs

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

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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 750 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 750 0.28 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) 5.83 13.45 -11.34 1 4 0 43 408.501 5 ↓

Analogs

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

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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 750 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 750 0.28 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) 5.83 13.3 -11.08 1 4 0 43 408.501 5 ↓

Analogs

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Popular Name: (6S)-6-[4-[(2-chlorophenoxy)methyl]phenyl]-6-ethyl-pyrrolo[2,1-d][1,5]benzoxazepin-7-one (6S)-6-[4-[(2-chlorophenoxy)meth…

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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) 6.85 14.67 -14.36 0 4 0 40 443.93 5 ↓

Analogs

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Popular Name: (6R)-6-[4-[(2-chlorophenoxy)methyl]phenyl]-6-ethyl-pyrrolo[2,1-d][1,5]benzoxazepin-7-one (6R)-6-[4-[(2-chlorophenoxy)meth…

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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) 6.85 14.53 -13.23 0 4 0 40 443.93 5 ↓

Analogs

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Popular Name: (6S)-6-[4-[(3-chlorophenoxy)methyl]phenyl]-6-ethyl-pyrrolo[2,1-d][1,5]benzoxazepin-7-one (6S)-6-[4-[(3-chlorophenoxy)meth…

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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 8 0.35 Functional ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 44 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 150 0.30 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) 6.87 14.65 -12.36 0 4 0 40 443.93 5 ↓

Analogs

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Popular Name: (6R)-6-[4-[(3-chlorophenoxy)methyl]phenyl]-6-ethyl-pyrrolo[2,1-d][1,5]benzoxazepin-7-one (6R)-6-[4-[(3-chlorophenoxy)meth…

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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 8 0.35 Functional ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 4700 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 150 0.30 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) 6.87 14.5 -11.92 0 4 0 40 443.93 5 ↓

Analogs

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Popular Name: (6S)-6-[4-[(2-acetylphenoxy)methyl]phenyl]-6-ethyl-pyrrolo[2,1-d][1,5]benzoxazepin-7-one (6S)-6-[4-[(2-acetylphenoxy)meth…

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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) 6.07 15.86 -19.7 0 5 0 58 451.522 6 ↓

Analogs

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Popular Name: (6R)-6-[4-[(2-acetylphenoxy)methyl]phenyl]-6-ethyl-pyrrolo[2,1-d][1,5]benzoxazepin-7-one (6R)-6-[4-[(2-acetylphenoxy)meth…

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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) 6.07 15.65 -18.89 0 5 0 58 451.522 6 ↓

Analogs

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Popular Name: (6S)-6-ethyl-6-[4-[[(3-fluorophenyl)amino]methyl]phenyl]pyrrolo[2,1-d][1,5]benzoxazepin-7-one (6S)-6-ethyl-6-[4-[[(3-fluorophe…

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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) 5.97 13.51 -11.91 1 4 0 43 426.491 5 ↓

Analogs

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Popular Name: (6R)-6-ethyl-6-[4-[[(3-fluorophenyl)amino]methyl]phenyl]pyrrolo[2,1-d][1,5]benzoxazepin-7-one (6R)-6-ethyl-6-[4-[[(3-fluorophe…

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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) 5.97 13.34 -11.8 1 4 0 43 426.491 5 ↓

Analogs

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Popular Name: (6S)-6-ethyl-6-[4-(3-pyridyloxymethyl)phenyl]pyrrolo[2,1-d][1,5]benzoxazepin-7-one (6S)-6-ethyl-6-[4-(3-pyridyloxym…

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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 180 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 180 0.30 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) 5.15 12.33 -13.9 0 5 0 53 410.473 5 ↓

Analogs

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Popular Name: (6R)-6-ethyl-6-[4-(3-pyridyloxymethyl)phenyl]pyrrolo[2,1-d][1,5]benzoxazepin-7-one (6R)-6-ethyl-6-[4-(3-pyridyloxym…

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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 180 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 180 0.30 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) 5.15 12.19 -13.58 0 5 0 53 410.473 5 ↓

Analogs

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Popular Name: (6S)-6-ethyl-6-(4-styrylphenyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-one (6S)-6-ethyl-6-(4-styrylphenyl)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) 7.13 15.69 -11.91 0 3 0 31 405.497 4 ↓

Analogs

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Popular Name: (6R)-6-ethyl-6-(4-styrylphenyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-one (6R)-6-ethyl-6-(4-styrylphenyl)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) 7.13 15.54 -11.99 0 3 0 31 405.497 4 ↓

Analogs

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

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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) 6.55 16.08 -11.62 0 3 0 31 407.513 5 ↓

Analogs

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

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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) 6.55 15.93 -11.58 0 3 0 31 407.513 5 ↓

Analogs

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Popular Name: (6S)-6-ethyl-6-[4-[[4-(trifluoromethoxy)phenyl]sulfanylmethyl]phenyl]pyrrolo[2,1-d][1,5]benzoxazepin (6S)-6-ethyl-6-[4-[[4-(trifluoro…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADK-1-E Adenosine Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 6700 0.20 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADK_HUMAN P55263 Adenosine Kinase, Human 6700 0.20 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) 7.57 15.54 -12.73 0 4 0 40 509.549 7 ↓

Analogs

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Popular Name: (6R)-6-ethyl-6-[4-[[4-(trifluoromethoxy)phenyl]sulfanylmethyl]phenyl]pyrrolo[2,1-d][1,5]benzoxazepin (6R)-6-ethyl-6-[4-[[4-(trifluoro…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADK-1-E Adenosine Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 6700 0.20 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADK_HUMAN P55263 Adenosine Kinase, Human 6700 0.20 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) 7.57 15.39 -12.62 0 4 0 40 509.549 7 ↓

Analogs

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Popular Name: (6S)-6-ethyl-6-[4-[(4-methoxyphenyl)sulfanylmethyl]phenyl]pyrrolo[2,1-d][1,5]benzoxazepin-7-one (6S)-6-ethyl-6-[4-[(4-methoxyphe…

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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) 6.65 15.04 -13.3 0 4 0 40 455.579 6 ↓

Analogs

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Popular Name: (6R)-6-ethyl-6-[4-[(4-methoxyphenyl)sulfanylmethyl]phenyl]pyrrolo[2,1-d][1,5]benzoxazepin-7-one (6R)-6-ethyl-6-[4-[(4-methoxyphe…

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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) 6.65 14.89 -13.54 0 4 0 40 455.579 6 ↓

Analogs

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Popular Name: (6S)-6-ethyl-6-[4-[(4-ethynylphenyl)sulfanylmethyl]phenyl]pyrrolo[2,1-d][1,5]benzoxazepin-7-one (6S)-6-ethyl-6-[4-[(4-ethynylphe…

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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) 6.36 16.94 -13.67 0 3 0 31 449.575 5 ↓

Analogs

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Popular Name: (6R)-6-ethyl-6-[4-[(4-ethynylphenyl)sulfanylmethyl]phenyl]pyrrolo[2,1-d][1,5]benzoxazepin-7-one (6R)-6-ethyl-6-[4-[(4-ethynylphe…

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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) 6.36 16.8 -13.87 0 3 0 31 449.575 5 ↓

Analogs

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Popular Name: (6S)-6-[4-[(2-chloro-6-methyl-phenyl)sulfanylmethyl]phenyl]-6-ethyl-pyrrolo[2,1-d][1,5]benzoxazepin- (6S)-6-[4-[(2-chloro-6-methyl-ph…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADK-1-E Adenosine Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADK_HUMAN P55263 Adenosine Kinase, Human 3000 0.23 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) 7.63 16.89 -13.72 0 3 0 31 474.025 5 ↓

Analogs

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Popular Name: (6R)-6-[4-[(2-chloro-6-methyl-phenyl)sulfanylmethyl]phenyl]-6-ethyl-pyrrolo[2,1-d][1,5]benzoxazepin- (6R)-6-[4-[(2-chloro-6-methyl-ph…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADK-1-E Adenosine Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADK_HUMAN P55263 Adenosine Kinase, Human 3000 0.23 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) 7.63 16.74 -13.32 0 3 0 31 474.025 5 ↓

Analogs

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Popular Name: (6S)-6-[4-[(2,6-dichlorophenyl)sulfanylmethyl]phenyl]-6-ethyl-pyrrolo[2,1-d][1,5]benzoxazepin-7-one (6S)-6-[4-[(2,6-dichlorophenyl)s…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADK-1-E Adenosine Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 7500 0.22 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADK_HUMAN P55263 Adenosine Kinase, Human 7500 0.22 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) 7.86 16.77 -13.11 0 3 0 31 494.443 5 ↓

Analogs

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Popular Name: (6R)-6-[4-[(2,6-dichlorophenyl)sulfanylmethyl]phenyl]-6-ethyl-pyrrolo[2,1-d][1,5]benzoxazepin-7-one (6R)-6-[4-[(2,6-dichlorophenyl)s…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADK-1-E Adenosine Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 7500 0.22 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADK_HUMAN P55263 Adenosine Kinase, Human 7500 0.22 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) 7.86 16.62 -13.71 0 3 0 31 494.443 5 ↓

Analogs

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Popular Name: (6S)-6-[4-[(2-chloro-4-iodo-phenoxy)methyl]phenyl]-6-ethyl-pyrrolo[2,1-d][1,5]benzoxazepin-7-one (6S)-6-[4-[(2-chloro-4-iodo-phen…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADK-1-E Adenosine Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 1200 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADK_HUMAN P55263 Adenosine Kinase, Human 1200 0.25 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) 7.91 15.76 -13.49 0 4 0 40 569.826 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-6-[4-[(2-chloro-4-iodo-phenoxy)methyl]phenyl]-6-ethyl-pyrrolo[2,1-d][1,5]benzoxazepin-7-one (6R)-6-[4-[(2-chloro-4-iodo-phen…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADK-1-E Adenosine Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 1200 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADK_HUMAN P55263 Adenosine Kinase, Human 1200 0.25 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) 7.91 15.62 -13.75 0 4 0 40 569.826 5 ↓

Analogs

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Popular Name: (6S)-6-ethyl-6-[4-[[3-(2-hydroxyethyl)phenoxy]methyl]phenyl]pyrrolo[2,1-d][1,5]benzoxazepin-7-one (6S)-6-ethyl-6-[4-[[3-(2-hydroxy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADK-1-E Adenosine Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 8000 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADK_HUMAN P55263 Adenosine Kinase, Human 8000 0.21 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) 5.74 12.22 -14.53 1 5 0 61 453.538 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-6-ethyl-6-[4-[[3-(2-hydroxyethyl)phenoxy]methyl]phenyl]pyrrolo[2,1-d][1,5]benzoxazepin-7-one (6R)-6-ethyl-6-[4-[[3-(2-hydroxy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADK-1-E Adenosine Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 8000 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADK_HUMAN P55263 Adenosine Kinase, Human 8000 0.21 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) 5.74 12.07 -15.1 1 5 0 61 453.538 7 ↓

Analogs

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Popular Name: (6S)-6-ethyl-6-[4-[(2-fluorophenyl)sulfanylmethyl]phenyl]pyrrolo[2,1-d][1,5]benzoxazepin-7-one (6S)-6-ethyl-6-[4-[(2-fluorophen…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADK-1-E Adenosine Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 4500 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADK_HUMAN P55263 Adenosine Kinase, Human 4500 0.23 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) 6.71 15.79 -15.06 0 3 0 31 443.543 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-6-ethyl-6-[4-[(2-fluorophenyl)sulfanylmethyl]phenyl]pyrrolo[2,1-d][1,5]benzoxazepin-7-one (6R)-6-ethyl-6-[4-[(2-fluorophen…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADK-1-E Adenosine Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 4500 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADK_HUMAN P55263 Adenosine Kinase, Human 4500 0.23 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) 6.71 15.64 -15.52 0 3 0 31 443.543 5 ↓

Analogs

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Popular Name: (6S)-6-[4-[(2-chlorophenyl)sulfanylmethyl]phenyl]-6-ethyl-pyrrolo[2,1-d][1,5]benzoxazepin-7-one (6S)-6-[4-[(2-chlorophenyl)sulfa…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADK-1-E Adenosine Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADK_HUMAN P55263 Adenosine Kinase, Human 1000 0.26 Binding ≤ 1μM
ADK_HUMAN P55263 Adenosine Kinase, Human 1000 0.26 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) 7.23 16.2 -13.87 0 3 0 31 459.998 5 ↓

Analogs

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Popular Name: (6R)-6-[4-[(2-chlorophenyl)sulfanylmethyl]phenyl]-6-ethyl-pyrrolo[2,1-d][1,5]benzoxazepin-7-one (6R)-6-[4-[(2-chlorophenyl)sulfa…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADK-1-E Adenosine Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADK_HUMAN P55263 Adenosine Kinase, Human 1000 0.26 Binding ≤ 1μM
ADK_HUMAN P55263 Adenosine Kinase, Human 1000 0.26 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) 7.23 16.05 -14.25 0 3 0 31 459.998 5 ↓

Parameters Provided:

ring.id = 222758
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 = 222758 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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