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Analogs

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Popular Name: 7-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepine 7-methyl-2,3,4,5-tetrahydro-1,5-…

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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) 2.36 3.95 -4.02 1 2 0 21 163.22 0 ↓
Mid Mid (pH 6-8) 2.36 4.35 -34.06 2 2 1 26 164.228 0 ↓

Analogs

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Popular Name: 9-fluoro-2,3,4,5-tetrahydro-1,5-benzoxazepine 9-fluoro-2,3,4,5-tetrahydro-1,5-…

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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) 2.05 3.34 -5.86 1 2 0 21 167.183 0 ↓
Lo Low (pH 4.5-6) 2.05 3.76 -40.21 2 2 1 26 168.191 0 ↓

Analogs

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Popular Name: 3,3-dimethyl-4,5-dihydro-2H-1,5-benzoxazepine 3,3-dimethyl-4,5-dihydro-2H-1,5-…

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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) 2.82 4.7 -3.39 1 2 0 21 177.247 0 ↓
Mid Mid (pH 6-8) 2.82 4.99 -32.82 2 2 1 26 178.255 0 ↓

Analogs

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Popular Name: 2,2-dimethyl-4,5-dihydro-3H-1,5-benzoxazepine 2,2-dimethyl-4,5-dihydro-3H-1,5-…

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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) 2.75 4.74 -34.98 2 2 1 26 178.255 0 ↓
Mid Mid (pH 6-8) 2.75 4.3 -3.97 1 2 0 21 177.247 0 ↓

Analogs

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Popular Name: 5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-7-amine 5-methyl-3,4-dihydro-2H-1,5-benz…

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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) 1.23 3.06 -4.92 2 3 0 38 178.235 0 ↓
Mid Mid (pH 6-8) 1.23 3.36 -30.27 3 3 1 40 179.243 0 ↓

Analogs

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Popular Name: 7-chloro-2,3,4,5-tetrahydro-1,5-benzoxazepine 7-chloro-2,3,4,5-tetrahydro-1,5-…

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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) 2.59 3.78 -3.17 1 2 0 21 183.638 0 ↓
Lo Low (pH 4.5-6) 2.59 4.2 -35.68 2 2 1 26 184.646 0 ↓

Analogs

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Popular Name: 7-isopropyl-2,3,4,5-tetrahydro-1,5-benzoxazepine 7-isopropyl-2,3,4,5-tetrahydro-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) 3.42 5.2 -3.61 1 2 0 21 191.274 1 ↓
Mid Mid (pH 6-8) 3.42 5.6 -34.41 2 2 1 26 192.282 1 ↓

Analogs

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Popular Name: 9-BROMO-2,3,4,5-TETRAHYDRO-1,5-BENZOXAZEPINE 9-BROMO-2,3,4,5-TETRAHYDRO-1,5-B…

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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) 2.70 3.94 -4.33 1 2 0 21 228.089 0 ↓
Lo Low (pH 4.5-6) 2.70 4.36 -38.96 2 2 1 26 229.097 0 ↓

Analogs

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Popular Name: methyl methyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
INSR-1-E Insulin Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 550 0.25 Binding ≤ 10μM
MET-1-E Hepatocyte Growth Factor Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 46 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MET_HUMAN P08581 Hepatocyte Growth Factor Receptor, Human 32 0.30 Binding ≤ 1μM
INSR_HUMAN P06213 Insulin Receptor, Human 550 0.25 Binding ≤ 1μM
MET_HUMAN P08581 Hepatocyte Growth Factor Receptor, Human 32 0.30 Binding ≤ 10μM
INSR_HUMAN P06213 Insulin Receptor, Human 550 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) 4.59 10.9 -17.83 3 10 0 118 500.918 6 ↓

Analogs

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Popular Name: isopropyl isopropyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
INSR-1-E Insulin Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 820 0.23 Binding ≤ 10μM
MET-1-E Hepatocyte Growth Factor Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 53 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MET_HUMAN P08581 Hepatocyte Growth Factor Receptor, Human 47 0.28 Binding ≤ 1μM
INSR_HUMAN P06213 Insulin Receptor, Human 820 0.23 Binding ≤ 1μM
MET_HUMAN P08581 Hepatocyte Growth Factor Receptor, Human 47 0.28 Binding ≤ 10μM
INSR_HUMAN P06213 Insulin Receptor, Human 820 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) 5.33 12.34 -19.13 3 10 0 118 528.972 7 ↓

Parameters Provided:

ring.id = 113272
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 = 113272 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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