UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

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-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

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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 ↓

Analogs

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

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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) 7.02 16.41 -12.5 0 3 0 31 439.58 5 ↓

Analogs

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

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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) 7.02 16.27 -12.92 0 3 0 31 439.58 5 ↓

Analogs

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Popular Name: (6S)-6-ethyl-6-[4-[(3-fluorophenyl)sulfanylmethyl]phenyl]pyrrolo[2,1-d][1,5]benzoxazepin-7-one (6S)-6-ethyl-6-[4-[(3-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 4000 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADK_HUMAN P55263 Adenosine Kinase, Human 4000 0.24 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) 6.74 15.82 -13.67 0 3 0 31 443.543 5 ↓

Analogs

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Popular Name: (6R)-6-ethyl-6-[4-[(3-fluorophenyl)sulfanylmethyl]phenyl]pyrrolo[2,1-d][1,5]benzoxazepin-7-one (6R)-6-ethyl-6-[4-[(3-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 4000 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADK_HUMAN P55263 Adenosine Kinase, Human 4000 0.24 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) 6.74 15.67 -13.8 0 3 0 31 443.543 5 ↓

Analogs

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Popular Name: (6S)-6-[4-[(3-chlorophenyl)sulfanylmethyl]phenyl]-6-ethyl-pyrrolo[2,1-d][1,5]benzoxazepin-7-one (6S)-6-[4-[(3-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 3500 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADK_HUMAN P55263 Adenosine Kinase, Human 3500 0.24 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) 7.25 16.26 -12.96 0 3 0 31 459.998 5 ↓

Analogs

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Popular Name: (6R)-6-[4-[(3-chlorophenyl)sulfanylmethyl]phenyl]-6-ethyl-pyrrolo[2,1-d][1,5]benzoxazepin-7-one (6R)-6-[4-[(3-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 3500 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADK_HUMAN P55263 Adenosine Kinase, Human 3500 0.24 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) 7.25 16.11 -13.11 0 3 0 31 459.998 5 ↓

Analogs

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Popular Name: (6S)-6-ethyl-6-[4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]pyrrolo[2,1-d][1,5]benzoxazepin- (6S)-6-ethyl-6-[4-[[3-(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 2500 0.22 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADK_HUMAN P55263 Adenosine Kinase, Human 2500 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) 7.47 16.76 -13.99 0 3 0 31 493.55 6 ↓

Analogs

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Popular Name: (6R)-6-ethyl-6-[4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]pyrrolo[2,1-d][1,5]benzoxazepin- (6R)-6-ethyl-6-[4-[[3-(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 2500 0.22 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADK_HUMAN P55263 Adenosine Kinase, Human 2500 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) 7.47 16.61 -14.03 0 3 0 31 493.55 6 ↓

Parameters Provided:

ring.id = 471274
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 = 471274 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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