UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

5925535
5925535

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Popular Name: 2-chloro-N-[4-(5-oxo-4-oxa-2-azabicyclo[4.4.0]deca-2,7,9,11-tetraen-3-yl)phenyl]-benzamide 2-chloro-N-[4-(5-oxo-4-oxa-2-aza…

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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) 4.72 -0.14 -17.36 1 5 0 72 376.799 3 ↓

Analogs

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Popular Name: 5-chloro-2-(2-chlorophenyl)-3,1-benzoxazin-4-one 5-chloro-2-(2-chlorophenyl)-3,1-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ELNE-1-E Neutrophil Elastase (cluster #1 Of 3), Eukaryotic Eukaryotes 31 0.55 Binding ≤ 10μM
Z100748-1-O Neutrophils (cluster #1 Of 2), Other Other 47 0.54 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ELNE_HUMAN P08246 Leukocyte Elastase, Human 28.7 0.56 Binding ≤ 1μM
ELNE_HUMAN P08246 Leukocyte Elastase, Human 28.7 0.56 Binding ≤ 10μM
Z100748 Z100748 Neutrophils 47.1 0.54 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) 4.46 8.28 -9.82 0 3 0 43 292.121 1 ↓

Analogs

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Popular Name: 5-chloro-2-(2-fluorophenyl)-3,1-benzoxazin-4-one 5-chloro-2-(2-fluorophenyl)-3,1-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ELNE-1-E Neutrophil Elastase (cluster #1 Of 3), Eukaryotic Eukaryotes 53 0.54 Binding ≤ 10μM
Z100748-1-O Neutrophils (cluster #1 Of 2), Other Other 77 0.52 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ELNE_HUMAN P08246 Leukocyte Elastase, Human 30.8 0.55 Binding ≤ 1μM
ELNE_HUMAN P08246 Leukocyte Elastase, Human 30.8 0.55 Binding ≤ 10μM
Z100748 Z100748 Neutrophils 77.1 0.52 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) 3.95 7.43 -10.96 0 3 0 43 275.666 1 ↓

Analogs

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Popular Name: 5-chloro-2-(o-tolyl)-3,1-benzoxazin-4-one 5-chloro-2-(o-tolyl)-3,1-benzoxa…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ELNE-1-E Neutrophil Elastase (cluster #1 Of 3), Eukaryotic Eukaryotes 57 0.53 Binding ≤ 10μM
Z100748-1-O Neutrophils (cluster #1 Of 2), Other Other 48 0.54 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ELNE_HUMAN P08246 Leukocyte Elastase, Human 48.8 0.54 Binding ≤ 1μM
ELNE_HUMAN P08246 Leukocyte Elastase, Human 48.8 0.54 Binding ≤ 10μM
Z100748 Z100748 Neutrophils 47.6 0.54 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) 4.23 8.63 -9.65 0 3 0 43 271.703 1 ↓

Analogs

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Popular Name: 5-chloro-2-(2-methoxyphenyl)-3,1-benzoxazin-4-one 5-chloro-2-(2-methoxyphenyl)-3,1…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ELNE-1-E Neutrophil Elastase (cluster #1 Of 3), Eukaryotic Eukaryotes 40 0.52 Binding ≤ 10μM
Z100748-1-O Neutrophils (cluster #1 Of 2), Other Other 6476 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ELNE_HUMAN P08246 Leukocyte Elastase, Human 15.4 0.55 Binding ≤ 1μM
ELNE_HUMAN P08246 Leukocyte Elastase, Human 15.4 0.55 Binding ≤ 10μM
Z100748 Z100748 Neutrophils 64.4 0.50 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) 3.84 6.97 -11.57 0 4 0 52 287.702 2 ↓

Analogs

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Popular Name: 7-chloro-2-(2-methoxyphenyl)-3,1-benzoxazin-4-one 7-chloro-2-(2-methoxyphenyl)-3,1…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ELNE-1-E Neutrophil Elastase (cluster #1 Of 3), Eukaryotic Eukaryotes 612 0.43 Binding ≤ 10μM
Z100748-1-O Neutrophils (cluster #1 Of 2), Other Other 228 0.46 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ELNE_HUMAN P08246 Leukocyte Elastase, Human 221.5 0.47 Binding ≤ 1μM
ELNE_HUMAN P08246 Leukocyte Elastase, Human 221.5 0.47 Binding ≤ 10μM
Z100748 Z100748 Neutrophils 1206.1 0.41 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) 3.87 7.05 -8.34 0 4 0 52 287.702 2 ↓

Analogs

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Popular Name: 2-(5-bromo-2-thienyl)-7-chloro-3,1-benzoxazin-4-one 2-(5-bromo-2-thienyl)-7-chloro-3…

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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) 4.57 6.83 -4.61 0 3 0 43 342.601 1 ↓

Analogs

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Popular Name: 2-(3,5-dibromo-2-methoxy-phenyl)-3,1-benzoxazin-4-one 2-(3,5-dibromo-2-methoxy-phenyl)…

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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) 4.73 8.28 -7.75 0 4 0 52 411.049 2 ↓

Analogs

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Popular Name: [2-(5-bromo-2-methoxy-phenyl)-4-oxo-3,1-benzoxazin-6-yl] [2-(5-bromo-2-methoxy-phenyl)-4-…

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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) 4.19 9.18 -12.17 0 6 0 79 404.216 5 ↓

Analogs

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Popular Name: 3-chloro-9-(2-iodophenyl)amino-8-oxa-10-azabicyclo[4.4.0]deca-2,4,9,11-tetraen-7-one 3-chloro-9-(2-iodophenyl)amino-8…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
C1R-1-E Complement C1r (cluster #1 Of 1), Eukaryotic Eukaryotes 900 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
C1R_HUMAN P00736 Complement C1r, Human 700 0.43 Binding ≤ 1μM
C1R_HUMAN P00736 Complement C1r, Human 700 0.43 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) 5.09 -1.75 -5.01 1 4 0 55 398.587 2 ↓

Analogs

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Popular Name: 2-diethylamino-5-methyl-thieno[2,3-d][1,3]oxazin-4-one 2-diethylamino-5-methyl-thieno[2…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ELNE-1-E Neutrophil Elastase (cluster #1 Of 3), Eukaryotic Eukaryotes 5500 0.46 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ELNE_HUMAN P08246 Leukocyte Elastase, Human 450 0.56 Binding ≤ 1μM
ELNE_HUMAN P08246 Leukocyte Elastase, Human 450 0.56 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) 2.40 6.28 -9.54 0 4 0 46 238.312 3 ↓

Analogs

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Popular Name: 2-diethylamino-5-isopropyl-thieno[2,3-d][1,3]oxazin-4-one 2-diethylamino-5-isopropyl-thien…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CEL-1-E Cholesterol Esterase (cluster #1 Of 1), Eukaryotic Eukaryotes 6400 0.40 Binding ≤ 10μM
ELNE-1-E Neutrophil Elastase (cluster #1 Of 3), Eukaryotic Eukaryotes 13 0.61 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ELNE_HUMAN P08246 Leukocyte Elastase, Human 13 0.61 Binding ≤ 1μM
CEL_BOVIN P30122 Cholesterol Esterase, Bovin 6400 0.40 Binding ≤ 10μM
ELNE_HUMAN P08246 Leukocyte Elastase, Human 13 0.61 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) 2.99 7.6 -9.62 0 4 0 46 266.366 4 ↓

Analogs

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Popular Name: 2-diethylamino-5,6-dimethyl-thieno[2,3-d][1,3]oxazin-4-one 2-diethylamino-5,6-dimethyl-thie…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CEL-1-E Cholesterol Esterase (cluster #1 Of 1), Eukaryotic Eukaryotes 4300 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CEL_BOVIN P30122 Cholesterol Esterase, Bovin 4300 0.44 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) 2.62 7.06 -9.75 0 4 0 46 252.339 3 ↓

Analogs

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Popular Name: 2-diethylamino-5-methyl-4-oxo-thieno[5,4-d][1,3]oxazine-6-carboxamide 2-diethylamino-5-methyl-4-oxo-th…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ELNE-1-E Neutrophil Elastase (cluster #1 Of 3), Eukaryotic Eukaryotes 91 0.52 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ELNE_HUMAN P08246 Leukocyte Elastase, Human 620 0.46 Binding ≤ 1μM
ELNE_HUMAN P08246 Leukocyte Elastase, Human 620 0.46 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) 1.46 3.13 -12.87 2 6 0 89 281.337 4 ↓

Analogs

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Popular Name: (5R)-2-diethylamino-5-methyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d][1,3]oxazin-4-one (5R)-2-diethylamino-5-methyl-5,6…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CEL-1-E Cholesterol Esterase (cluster #1 Of 1), Eukaryotic Eukaryotes 1640 0.40 Binding ≤ 10μM
ELNE-1-E Neutrophil Elastase (cluster #1 Of 3), Eukaryotic Eukaryotes 210 0.47 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ELNE_HUMAN P08246 Leukocyte Elastase, Human 210 0.47 Binding ≤ 1μM
CEL_BOVIN P30122 Cholesterol Esterase, Bovin 1640 0.40 Binding ≤ 10μM
ELNE_HUMAN P08246 Leukocyte Elastase, Human 210 0.47 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) 3.28 8.57 -8.93 0 4 0 46 292.404 3 ↓

Analogs

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Popular Name: (5S)-2-diethylamino-5-methyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d][1,3]oxazin-4-one (5S)-2-diethylamino-5-methyl-5,6…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CEL-1-E Cholesterol Esterase (cluster #1 Of 1), Eukaryotic Eukaryotes 1640 0.40 Binding ≤ 10μM
ELNE-1-E Neutrophil Elastase (cluster #1 Of 3), Eukaryotic Eukaryotes 210 0.47 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ELNE_HUMAN P08246 Leukocyte Elastase, Human 210 0.47 Binding ≤ 1μM
CEL_BOVIN P30122 Cholesterol Esterase, Bovin 1640 0.40 Binding ≤ 10μM
ELNE_HUMAN P08246 Leukocyte Elastase, Human 210 0.47 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) 3.27 9.38 -28.4 1 4 1 48 293.412 3 ↓

Analogs

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Popular Name: diethylaminoBLAHone diethylaminoBLAHone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CEL-1-E Cholesterol Esterase (cluster #1 Of 1), Eukaryotic Eukaryotes 6000 0.37 Binding ≤ 10μM
ELNE-1-E Neutrophil Elastase (cluster #1 Of 3), Eukaryotic Eukaryotes 44 0.51 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ELNE_HUMAN P08246 Leukocyte Elastase, Human 44 0.51 Binding ≤ 1μM
CEL_BOVIN P30122 Cholesterol Esterase, Bovin 6000 0.37 Binding ≤ 10μM
ELNE_HUMAN P08246 Leukocyte Elastase, Human 44 0.51 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) 3.70 8.75 -9.51 0 4 0 46 292.404 3 ↓

Analogs

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Popular Name: 2-diethylaminobenzothiopheno[2,3-d][1,3]oxazin-4-one 2-diethylaminobenzothiopheno[2,3…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CEL-1-E Cholesterol Esterase (cluster #1 Of 1), Eukaryotic Eukaryotes 7500 0.38 Binding ≤ 10μM
ELNE-1-E Neutrophil Elastase (cluster #1 Of 3), Eukaryotic Eukaryotes 6 0.61 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ELNE_HUMAN P08246 Leukocyte Elastase, Human 5.8 0.61 Binding ≤ 1μM
CEL_BOVIN P30122 Cholesterol Esterase, Bovin 7500 0.38 Binding ≤ 10μM
ELNE_HUMAN P08246 Leukocyte Elastase, Human 5.8 0.61 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) 3.33 8.03 -11.59 0 4 0 46 274.345 3 ↓

Analogs

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Popular Name: benzyl-diethylamino-BLAHone benzyl-diethylamino-BLAHone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 2080 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 2080 0.31 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) 3.43 9.93 -32.68 1 5 1 51 370.498 5 ↓

Analogs

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Popular Name: 2-(isopropylamino)-5,6,7,8-tetrahydrobenzothiopheno[2,3-d][1,3]oxazin-4-one 2-(isopropylamino)-5,6,7,8-tetra…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ELNE-1-E Neutrophil Elastase (cluster #1 Of 3), Eukaryotic Eukaryotes 145 0.53 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ELNE_HUMAN P08246 Leukocyte Elastase, Human 145 0.53 Binding ≤ 1μM
ELNE_HUMAN P08246 Leukocyte Elastase, Human 145 0.53 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) 2.87 5.36 -8.35 1 4 0 55 264.35 2 ↓

Analogs

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Popular Name: 2-(cyclohexyl-methyl-amino)-5,6,7,8-tetrahydrobenzothiopheno[2,3-d][1,3]oxazin-4-one 2-(cyclohexyl-methyl-amino)-5,6,…

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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) 4.35 9.66 -9.02 0 4 0 46 318.442 2 ↓

Analogs

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Popular Name: 2-morpholino-5,6,7,8-tetrahydrobenzothiopheno[2,3-d][1,3]oxazin-4-one 2-morpholino-5,6,7,8-tetrahydrob…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CEL-1-E Cholesterol Esterase (cluster #1 Of 1), Eukaryotic Eukaryotes 5700 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CEL_BOVIN P30122 Cholesterol Esterase, Bovin 5700 0.37 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) 2.29 4.05 -8.23 0 5 0 56 292.36 1 ↓

Analogs

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Popular Name: dimethylaminoBLAHone dimethylaminoBLAHone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CEL-1-E Cholesterol Esterase (cluster #1 Of 1), Eukaryotic Eukaryotes 630 0.54 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CEL_BOVIN P30122 Cholesterol Esterase, Bovin 630 0.54 Binding ≤ 1μM
CEL_BOVIN P30122 Cholesterol Esterase, Bovin 630 0.54 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) 1.93 5.76 -10.78 0 4 0 46 236.296 1 ↓

Analogs

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Popular Name: dimethylaminoBLAHone dimethylaminoBLAHone

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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) 1.43 3.77 -9.86 0 5 0 56 252.295 1 ↓

Analogs

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Popular Name: dimethylaminoBLAHone dimethylaminoBLAHone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CEL-1-E Cholesterol Esterase (cluster #1 Of 1), Eukaryotic Eukaryotes 5760 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CEL_BOVIN P30122 Cholesterol Esterase, Bovin 5760 0.43 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) 1.97 5.93 -8.61 0 4 0 46 268.363 1 ↓

Analogs

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Popular Name: dimethylamino-methyl-BLAHone dimethylamino-methyl-BLAHone

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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) 1.28 4.54 -35.37 1 5 1 51 266.346 1 ↓

Analogs

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Popular Name: dimethylamino-ethyl-BLAHone dimethylamino-ethyl-BLAHone

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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) 1.66 5.34 -35.13 1 5 1 51 280.373 2 ↓

Analogs

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Popular Name: dimethylamino-isobutyl-BLAHone dimethylamino-isobutyl-BLAHone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 660 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 360 0.43 Binding ≤ 1μM
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 360 0.43 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) 2.40 7.06 -34.88 1 5 1 51 308.427 3 ↓

Analogs

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Popular Name: benzyl-dimethylamino-BLAHone benzyl-dimethylamino-BLAHone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 890 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 890 0.35 Binding ≤ 1μM
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 1700 0.34 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) 2.68 7.97 -34.68 1 5 1 51 342.444 3 ↓

Analogs

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Popular Name: benzoyl-dimethylamino-BLAHone benzoyl-dimethylamino-BLAHone

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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) 1.84 7.57 -16.29 0 6 0 67 355.419 2 ↓

Analogs

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Popular Name: amino-benzyl-BLAHone amino-benzyl-BLAHone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 5900 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 5900 0.33 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) 2.06 4.59 -37.88 3 5 1 74 314.39 2 ↓
Mid Mid (pH 6-8) 2.06 6.88 -92.99 4 5 2 75 315.398 2 ↓

Analogs

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Popular Name: benzyl-(isopropylamino)BLAHone benzyl-(isopropylamino)BLAHone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 740 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 740 0.34 Binding ≤ 1μM
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 740 0.34 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) 3.11 7.4 -37.75 2 5 1 60 356.471 4 ↓

Analogs

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Popular Name: benzyl-(cyclohexylamino)BLAHone benzyl-(cyclohexylamino)BLAHone

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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) 4.34 9.47 -33.49 2 5 1 60 396.536 4 ↓
Lo Low (pH 4.5-6) 4.34 11.76 -90.67 3 5 2 61 397.544 4 ↓

Analogs

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Popular Name: anilino-benzyl-BLAHone anilino-benzyl-BLAHone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 940 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 940 0.30 Binding ≤ 1μM
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 940 0.30 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) 4.57 9.67 -40.72 2 5 1 60 390.488 4 ↓
Mid Mid (pH 6-8) 4.57 12 -96.95 3 5 2 61 391.496 4 ↓

Analogs

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Popular Name: N-(benzyl-oxo-BLAHyl)benzamide N-(benzyl-oxo-BLAHyl)benzamide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 2860 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 2860 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) 3.47 9.76 -48.95 2 6 1 77 418.498 4 ↓
Hi High (pH 8-9.5) 3.47 8.68 -16.69 1 6 0 75 417.49 4 ↓
Mid Mid (pH 6-8) 3.47 12.15 -106.15 3 6 2 78 419.506 4 ↓

Analogs

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Popular Name: benzyl-(benzyl-methyl-amino)BLAHone benzyl-(benzyl-methyl-amino)BLAHone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 840 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 840 0.28 Binding ≤ 1μM
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 840 0.28 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) 4.08 11.94 -36.97 1 5 1 51 418.542 5 ↓

Analogs

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Popular Name: benzyl-[(3,4-dimethoxyphenyl)methyl-methyl-amino]BLAHone benzyl-[(3,4-dimethoxyphenyl)met…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 330 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 330 0.27 Binding ≤ 1μM
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 330 0.27 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) 3.73 11.16 -42.56 1 7 1 69 478.594 7 ↓

Analogs

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Popular Name: benzyl-morpholino-BLAHone benzyl-morpholino-BLAHone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 770 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 770 0.32 Binding ≤ 1μM
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 770 0.32 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) 2.53 6.01 -35.3 1 6 1 60 384.481 3 ↓
Lo Low (pH 4.5-6) 2.53 8.41 -93.44 2 6 2 61 385.489 3 ↓

Analogs

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Popular Name: benzyl-(4-benzylpiperazin-1-yl)BLAHone benzyl-(4-benzylpiperazin-1-yl)B…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 1320 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 1320 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) 3.97 9.62 -34.95 1 6 1 54 473.622 5 ↓
Mid Mid (pH 6-8) 3.97 11.95 -109.23 2 6 2 55 474.63 5 ↓

Analogs

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Popular Name: 4-(4-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy}anilino)-2-(dimethylamino)-6-oxo-6H-1,3-oxazine-5-carbonitrile 4-(4-{[3-chloro-5-(trifluorometh…

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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) 4.36 3.42 -14.87 1 8 0 104 451.792 6 ↓

Analogs

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Popular Name: 4-chloro-2-(dimethylamino)-6-oxo-6H-1,3-oxazine-5-carbonitrile 4-chloro-2-(dimethylamino)-6-oxo…

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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) 0.69 3.25 -10.82 0 5 0 70 199.597 1 ↓

Analogs

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Popular Name: 2-(4-butoxyphenyl)-4-(2-hydroxy-3-nitro-phenyl)-1,3-oxazin-6-one 2-(4-butoxyphenyl)-4-(2-hydroxy-…

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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) 4.71 9.48 -13.69 1 8 0 118 382.372 7 ↓

Analogs

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Popular Name: 2-[4-(4-keto-5,6,7,8-tetrahydrobenzothiopheno[2,3-d][1,3]oxazin-2-yl)butyl]-5,6,7,8-tetrahydrobenzot 2-[4-(4-keto-5,6,7,8-tetrahydrob…

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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) 5.50 -2.41 -17.06 0 6 0 86 468.6 5 ↓

Analogs

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Popular Name: 2-(4-heptoxyphenyl)-4-(4-nitrophenyl)-1,3-oxazin-6-one 2-(4-heptoxyphenyl)-4-(4-nitroph…

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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) 6.54 13.24 -10.65 0 7 0 98 408.454 10 ↓

Analogs

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Popular Name: 2-(1-naphthylmethyl)-5-phenyl-4H-thieno[2,3-d][1,3]oxazin-4-one 2-(1-naphthylmethyl)-5-phenyl-4H…

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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) 6.13 0.45 -12.07 0 3 0 43 369.445 3 ↓

Analogs

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Popular Name: 5-(4-methylphenyl)-2-(1-naphthylmethyl)-4H-thieno[2,3-d][1,3]oxazin-4-one 5-(4-methylphenyl)-2-(1-naphthyl…

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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) 6.58 0.77 -12.24 0 3 0 43 383.472 3 ↓

Analogs

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Popular Name: 2,4-dibromo-9-tert-butyl-8-oxa-10-azabicyclo[4.4.0]deca-1,3,5,9-tetraen-7-one 2,4-dibromo-9-tert-butyl-8-oxa-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) 4.75 7.06 -4.39 0 3 0 43 361.033 1 ↓

Analogs

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Popular Name: 6,8-dichloro-2-[(E)-2-(4-chloro-3-nitrophenyl)ethenyl]-4H-3,1-benzoxazin-4-one 6,8-dichloro-2-[(E)-2-(4-chloro-…

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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) 5.73 9.96 -12.65 0 6 0 89 397.601 3 ↓

Analogs

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Popular Name: 5-(4-fluorophenyl)-1-methylimidazo[4,5-d][1,3]oxazin-7(1h)-one 5-(4-fluorophenyl)-1-methylimida…

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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) 1.72 6.96 -11.97 0 5 0 61 245.213 1 ↓

Parameters Provided:

ring.id = 3472
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 = 3472 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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