UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,4-dibromo-1,4-diphenyl-butane-2,3-dione 1,4-dibromo-1,4-diphenyl-butane-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EST1-6-E Carboxylesterase (cluster #6 Of 7), Eukaryotic Eukaryotes 107 0.49 Binding ≤ 10μM
EST2-3-E Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic Eukaryotes 334 0.45 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) 3.29 10.47 -4.87 0 2 0 34 396.078 5 ↓

Analogs

4265685
4265685

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Popular Name: 1,4-dibromo-1,4-diphenyl-butane-2,3-dione 1,4-dibromo-1,4-diphenyl-butane-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EST1-6-E Carboxylesterase (cluster #6 Of 7), Eukaryotic Eukaryotes 107 0.49 Binding ≤ 10μM
EST2-3-E Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic Eukaryotes 334 0.45 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) 3.29 0.83 -4.26 0 2 0 34 396.078 5 ↓

Analogs

4265684
4265684

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Popular Name: 1,4-dibromo-1,4-diphenyl-butane-2,3-dione 1,4-dibromo-1,4-diphenyl-butane-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EST1-6-E Carboxylesterase (cluster #6 Of 7), Eukaryotic Eukaryotes 107 0.49 Binding ≤ 10μM
EST2-3-E Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic Eukaryotes 334 0.45 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) 3.29 0.87 -4.37 0 2 0 34 396.078 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-bromo-1,4-diphenyl-butane-2,3-dione 1-bromo-1,4-diphenyl-butane-2,3-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EST1-6-E Carboxylesterase (cluster #6 Of 7), Eukaryotic Eukaryotes 2630 0.41 Binding ≤ 10μM
EST2-3-E Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic Eukaryotes 267 0.48 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) 2.77 1.63 -5.03 0 2 0 34 317.182 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-bromo-1,4-diphenyl-butane-2,3-dione 1-bromo-1,4-diphenyl-butane-2,3-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EST1-6-E Carboxylesterase (cluster #6 Of 7), Eukaryotic Eukaryotes 2630 0.41 Binding ≤ 10μM
EST2-3-E Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic Eukaryotes 267 0.48 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) 2.77 1.58 -5.2 0 2 0 34 317.182 5 ↓

Analogs

5819582
5819582

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Popular Name: 4,5-Octanedione 4,5-Octanedione

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EST1-2-E Carboxylesterase (cluster #2 Of 7), Eukaryotic Eukaryotes 8060 0.71 Binding ≤ 10μM
EST2-2-E Carboxylesterase 2 (cluster #2 Of 5), Eukaryotic Eukaryotes 4670 0.75 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) 1.53 5.02 -2.74 0 2 0 34 142.198 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-phenylbutane-1,2-dione 1-phenylbutane-1,2-dione

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EST1-6-E Carboxylesterase (cluster #6 Of 7), Eukaryotic Eukaryotes 1550 0.68 Binding ≤ 10μM
EST2-3-E Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic Eukaryotes 2420 0.66 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) 1.51 5.72 -4.15 0 2 0 34 162.188 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-hydroxy-1-phenyl-hept-3-en-2-one 1-hydroxy-1-phenyl-hept-3-en-2-one

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EST1-2-E Carboxylesterase (cluster #2 Of 7), Eukaryotic Eukaryotes 7 0.76 Binding ≤ 10μM
EST2-3-E Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic Eukaryotes 98 0.65 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) 3.08 8.05 -3.92 0 2 0 34 204.269 6 ↓

Analogs

3844983
3844983

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Popular Name: DNC012872 DNC012872

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EST1-6-E Carboxylesterase (cluster #6 Of 7), Eukaryotic Eukaryotes 257 0.38 Binding ≤ 10μM
EST2-3-E Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic Eukaryotes 85 0.41 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) 4.97 2.17 -8.77 0 2 0 34 310.352 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Benzil Benzil

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EST1-6-E Carboxylesterase (cluster #6 Of 7), Eukaryotic Eukaryotes 830 0.53 Binding ≤ 10μM
EST2-3-E Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic Eukaryotes 45 0.64 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) 2.61 1.93 -7.72 0 2 0 34 210.232 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,2'-Thenoin 2,2'-Thenoin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EST1-6-E Carboxylesterase (cluster #6 Of 7), Eukaryotic Eukaryotes 4540 0.53 Binding ≤ 10μM
EST2-5-E Carboxylesterase 2 (cluster #5 Of 5), Eukaryotic Eukaryotes 5610 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) 2.07 5.48 -57.61 0 2 -1 40 223.298 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,2'-Thenoin 2,2'-Thenoin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EST1-6-E Carboxylesterase (cluster #6 Of 7), Eukaryotic Eukaryotes 4540 0.53 Binding ≤ 10μM
EST2-5-E Carboxylesterase 2 (cluster #5 Of 5), Eukaryotic Eukaryotes 5610 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) 2.07 -1.74 -7.55 1 2 0 37 224.306 3 ↓

Analogs

56684
56684
56685
56685
236100
236100
393162
393162
393403
393403

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Popular Name: Benzoin Benzoin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EST1-6-E Carboxylesterase (cluster #6 Of 7), Eukaryotic Eukaryotes 7250 0.45 Binding ≤ 10μM
EST2-3-E Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic Eukaryotes 2670 0.49 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) 2.27 6.57 -8.15 1 2 0 37 212.248 3 ↓

Analogs

76
76

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Popular Name: Benzoin Benzoin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EST1-6-E Carboxylesterase (cluster #6 Of 7), Eukaryotic Eukaryotes 7250 0.45 Binding ≤ 10μM
EST2-3-E Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic Eukaryotes 2670 0.49 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) 2.27 6.55 -8.14 1 2 0 37 212.248 3 ↓

Analogs

3190299
3190299

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Popular Name: 4,4'-Dimethoxybenzil 4,4'-Dimethoxybenzil

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EST1-6-E Carboxylesterase (cluster #6 Of 7), Eukaryotic Eukaryotes 3410 0.38 Binding ≤ 10μM
EST2-3-E Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic Eukaryotes 70 0.50 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) 2.72 2 -8.17 0 4 0 52 270.284 5 ↓

Analogs

2392956
2392956

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Popular Name: 1,2-bis{3-nitrophenyl}-1,2-ethanedione 1,2-bis{3-nitrophenyl}-1,2-ethan…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EST1-6-E Carboxylesterase (cluster #6 Of 7), Eukaryotic Eukaryotes 267 0.42 Binding ≤ 10μM
EST2-3-E Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic Eukaryotes 397 0.41 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) 2.48 2.97 -16.45 0 8 0 125 300.226 5 ↓

Analogs

36767369
36767369

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Popular Name: 2-Chloro-3',4'-dimethoxybenzil 2-Chloro-3',4'-dimethoxybenzil

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EST1-6-E Carboxylesterase (cluster #6 Of 7), Eukaryotic Eukaryotes 3311 0.37 Binding ≤ 10μM
EST2-3-E Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic Eukaryotes 9 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) 2.88 2.19 -10.45 0 4 0 52 304.729 5 ↓

Analogs

5363904
5363904
2392956
2392956

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Popular Name: 1-(4-methyl-3-nitro-phenyl)-2-phenyl-ethane-1,2-dione 1-(4-methyl-3-nitro-phenyl)-2-ph…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EST1-1-E Carboxylesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 8 0.57 Binding ≤ 10μM
EST2-3-E Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic Eukaryotes 8 0.57 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) 2.94 2.64 -10.46 0 0 0 79 269.256 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,2',4,4'-Tetrahydroxybenzil; Bis(2,4-dihydroxyphenyl)ethanedione; C15218 2,2',4,4'-Tetrahydroxybenzil; Bi…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EST2-3-E Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic Eukaryotes 1730 0.40 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) 1.48 -4.29 -12.53 4 6 0 115 274.228 3 ↓

Analogs

2170331
2170331
2393002
2393002

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Popular Name: 4,4'-Dichlorobenzil 4,4'-Dichlorobenzil

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EST1-6-E Carboxylesterase (cluster #6 Of 7), Eukaryotic Eukaryotes 182 0.52 Binding ≤ 10μM
EST2-3-E Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic Eukaryotes 28 0.59 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) 3.96 1.64 -4.76 0 2 0 34 279.122 3 ↓

Analogs

2393002
2393002
1555402
1555402

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Popular Name: 4-Chlorobenzil 4-Chlorobenzil

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EST1-6-E Carboxylesterase (cluster #6 Of 7), Eukaryotic Eukaryotes 5 0.68 Binding ≤ 10μM
EST2-3-E Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic Eukaryotes 30 0.62 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) 3.29 1.79 -6.01 0 2 0 34 244.677 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(BROMOMETHYL)BENZIL 4-(BROMOMETHYL)BENZIL

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EST1-6-E Carboxylesterase (cluster #6 Of 7), Eukaryotic Eukaryotes 78 0.55 Binding ≤ 10μM
EST2-3-E Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic Eukaryotes 21 0.60 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) 3.31 1.36 -7.68 0 2 0 34 303.155 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-chlorophenyl)-2-(4-methylphenyl)ethane-1,2-dione 1-(4-chlorophenyl)-2-(4-methylph…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EST1-6-E Carboxylesterase (cluster #6 Of 7), Eukaryotic Eukaryotes 160 0.53 Binding ≤ 10μM
EST2-3-E Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic Eukaryotes 23 0.59 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 2.11 -5.81 0 2 0 34 258.704 3 ↓

Analogs

39234682
39234682

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Popular Name: 1-Phenyl-1,2-propanedione 1-Phenyl-1,2-propanedione

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EST1-6-E Carboxylesterase (cluster #6 Of 7), Eukaryotic Eukaryotes 5270 0.67 Binding ≤ 10μM
EST2-3-E Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic Eukaryotes 1840 0.73 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) 1.01 4.9 -4.45 0 2 0 34 148.161 2 ↓

Analogs

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Popular Name: 4,4'-DIFLUOROBENZIL 4,4'-DIFLUOROBENZIL

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EST1-6-E Carboxylesterase (cluster #6 Of 7), Eukaryotic Eukaryotes 231 0.52 Binding ≤ 10μM
EST2-3-E Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic Eukaryotes 170 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) 2.94 3.41 -5.34 0 2 0 34 246.212 3 ↓

Analogs

3190299
3190299

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Popular Name: DNC005475 DNC005475

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EST1-6-E Carboxylesterase (cluster #6 Of 7), Eukaryotic Eukaryotes 175 0.53 Binding ≤ 10μM
EST2-3-E Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic Eukaryotes 10 0.62 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) 2.66 7.08 -7.89 0 3 0 43 240.258 4 ↓

Analogs

2392958
2392958

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Popular Name: 1-(4-NITROPHENYL)-2-PHENYLETHANE-1,2-DIONE 1-(4-NITROPHENYL)-2-PHENYLETHANE…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EST1-1-E Carboxylesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 215 0.49 Binding ≤ 10μM
EST2-3-E Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic Eukaryotes 31 0.55 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) 2.57 2.45 -7.84 0 5 0 79 255.229 4 ↓

Analogs

3200262
3200262
39234682
39234682

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Popular Name: 4,4'-DIMETHYLBENZIL 4,4'-DIMETHYLBENZIL

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EST1-6-E Carboxylesterase (cluster #6 Of 7), Eukaryotic Eukaryotes 537 0.49 Binding ≤ 10μM
EST2-3-E Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic Eukaryotes 60 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) 3.50 2.57 -7.37 0 2 0 34 238.286 3 ↓

Analogs

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Popular Name: Tetrachloro-p-benzoquinone Tetrachloro-p-benzoquinone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-12-E Acetylcholinesterase (cluster #12 Of 12), Eukaryotic Eukaryotes 163 0.79 Binding ≤ 10μM
CHLE-5-E Butyrylcholinesterase (cluster #5 Of 7), Eukaryotic Eukaryotes 268 0.77 Binding ≤ 10μM
EST1-3-E Carboxylesterase (cluster #3 Of 7), Eukaryotic Eukaryotes 84 0.83 Binding ≤ 10μM
EST2-4-E Carboxylesterase 2 (cluster #4 Of 5), Eukaryotic Eukaryotes 57 0.85 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) 2.98 4.81 -1.46 0 2 0 34 245.876 0 ↓

Analogs

1710982
1710982

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Popular Name: 1-(3,4-Dimethylphenyl)-2-phenylethane-1,2-dione 1-(3,4-Dimethylphenyl)-2-phenyle…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EST1-6-E Carboxylesterase (cluster #6 Of 7), Eukaryotic Eukaryotes 99 0.54 Binding ≤ 10μM
EST2-3-E Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic Eukaryotes 92 0.55 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 2.55 -7.71 0 2 0 34 238.286 3 ↓

Analogs

2392990
2392990
2393025
2393025
2579761
2579761
6096110
6096110

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Popular Name: 4,4'-Dibromobenzil 4,4'-Dibromobenzil

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EST1-6-E Carboxylesterase (cluster #6 Of 7), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
EST2-3-E Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic Eukaryotes 19 0.60 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) 4.23 0.41 -4.6 0 2 0 34 368.024 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(Perchlorophenyl)-2-(perfluorophenyl)ethane-1,2-dione 1-(Perchlorophenyl)-2-(perfluoro…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EST1-6-E Carboxylesterase (cluster #6 Of 7), Eukaryotic Eukaryotes 1698 0.31 Binding ≤ 10μM
EST2-3-E Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic Eukaryotes 380 0.35 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) 6.24 10.49 -1.1 0 2 0 34 472.407 3 ↓

Analogs

3200262
3200262
39234682
39234682

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Popular Name: 1,1'-(1,4-Phenylene)bis(2-phenylethane-1,2-dione) 1,1'-(1,4-Phenylene)bis(2-phenyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EST1-6-E Carboxylesterase (cluster #6 Of 7), Eukaryotic Eukaryotes 8 0.44 Binding ≤ 10μM
EST2-3-E Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic Eukaryotes 10 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) 3.28 2.67 -10.1 0 4 0 68 342.35 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,4,5,6-tetrachlorocyclohexa-3,5-diene-1,2-dione 3,4,5,6-tetrachlorocyclohexa-3,5…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-12-E Acetylcholinesterase (cluster #12 Of 12), Eukaryotic Eukaryotes 1670 0.67 Binding ≤ 10μM
CHLE-5-E Butyrylcholinesterase (cluster #5 Of 7), Eukaryotic Eukaryotes 3200 0.64 Binding ≤ 10μM
EST1-3-E Carboxylesterase (cluster #3 Of 7), Eukaryotic Eukaryotes 5440 0.61 Binding ≤ 10μM
EST2-4-E Carboxylesterase 2 (cluster #4 Of 5), Eukaryotic Eukaryotes 875 0.71 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) 2.98 0.79 -2.21 0 2 0 34 245.876 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,5-Di-tert-butyl-o-benzoquinone 3,5-Di-tert-butyl-o-benzoquinone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EST1-2-E Carboxylesterase (cluster #2 Of 7), Eukaryotic Eukaryotes 89 0.62 Binding ≤ 10μM
EST2-4-E Carboxylesterase 2 (cluster #4 Of 5), Eukaryotic Eukaryotes 1350 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) 3.83 7.85 -7.94 0 2 0 34 220.312 2 ↓

Analogs

2392994
2392994
34538810
34538810
39233491
39233491

Draw Identity 99% 90% 80% 70%

Popular Name: 2,2'-Dichlorobenzil 2,2'-Dichlorobenzil

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EST1-6-E Carboxylesterase (cluster #6 Of 7), Eukaryotic Eukaryotes 1660 0.45 Binding ≤ 10μM
EST2-3-E Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic Eukaryotes 353 0.50 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) 3.87 1.7 -9.51 0 2 0 34 279.122 3 ↓

Analogs

5196288
5196288
12481263
12481263

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Popular Name: 2,2'-Thenil 2,2'-Thenil

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EST1-6-E Carboxylesterase (cluster #6 Of 7), Eukaryotic Eukaryotes 874 0.61 Binding ≤ 10μM
EST2-3-E Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic Eukaryotes 1040 0.60 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) 2.41 0.5 -6.43 0 2 0 34 222.29 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2,4-dinitrophenyl)-2-phenyl-ethane-1,2-dione 1-(2,4-dinitrophenyl)-2-phenyl-e…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EST1-1-E Carboxylesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 520 0.40 Binding ≤ 10μM
EST2-3-E Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic Eukaryotes 209 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) 2.45 9.94 -14.04 0 8 0 126 300.226 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5,5'-Dibrom-2,2'-dioxybenzil [German]; 5,5'-Dibromo-2,2'-dihydroxybenzil; 5,5'-Dibromo-2,2'-dihydroxybibenzoyl; 5,5'-Dibromosalicil; BRN 3384611; Bis(5-bromo-2-hydroxyphenyl)ethanedione; DBS; Degermon; Dibromosalicil; Dibromosalicyl; Dibromsalicil; Dibros 5,5'-Dibrom-2,2'-dioxybenzil [Ge…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EST1-6-E Carboxylesterase (cluster #6 Of 7), Eukaryotic Eukaryotes 54 0.51 Binding ≤ 10μM
EST2-3-E Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic Eukaryotes 73 0.50 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) 4.06 -1.93 -9.65 2 4 0 74 400.022 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC005464 DNC005464

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EST1-6-E Carboxylesterase (cluster #6 Of 7), Eukaryotic Eukaryotes 525 0.46 Binding ≤ 10μM
EST2-3-E Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic Eukaryotes 72 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) 2.52 8.34 -46.1 0 4 -1 74 253.233 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Furil Furil

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EST1-6-E Carboxylesterase (cluster #6 Of 7), Eukaryotic Eukaryotes 8480 0.51 Binding ≤ 10μM
EST2-3-E Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic Eukaryotes 8000 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) 1.12 6.08 -10.07 0 4 0 60 190.154 3 ↓

Analogs

3200262
3200262
39234682
39234682

Draw Identity 99% 90% 80% 70%

Popular Name: DNC005472 DNC005472

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EST1-6-E Carboxylesterase (cluster #6 Of 7), Eukaryotic Eukaryotes 126 0.57 Binding ≤ 10μM
EST2-3-E Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic Eukaryotes 33 0.62 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) 3.06 2.26 -7.45 0 2 0 34 224.259 3 ↓

Analogs

37992328
37992328
37992331
37992331

Draw Identity 99% 90% 80% 70%

Popular Name: 1,2-di(3-thienyl)-1,2-ethanedione 1,2-di(3-thienyl)-1,2-ethanedione

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EST1-6-E Carboxylesterase (cluster #6 Of 7), Eukaryotic Eukaryotes 365 0.64 Binding ≤ 10μM
EST2-3-E Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic Eukaryotes 6540 0.52 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) 1.78 5.82 -4.6 0 2 0 34 222.29 3 ↓

Analogs

39050145
39050145

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Popular Name: 2,2'-PYRIDIL 2,2'-PYRIDIL

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EST1-6-E Carboxylesterase (cluster #6 Of 7), Eukaryotic Eukaryotes 484 0.55 Binding ≤ 10μM
EST2-3-E Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic Eukaryotes 152 0.60 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) 0.27 5.15 -11.26 0 4 0 60 212.208 3 ↓

Analogs

2924369
2924369

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-hydroxyphenyl)-2-phenyl-ethane-1,2-dione 1-(4-hydroxyphenyl)-2-phenyl-eth…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EST2-3-E Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic Eukaryotes 1200 0.49 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) 2.13 4.94 -8.45 1 3 0 54 226.231 3 ↓
Mid Mid (pH 6-8) 2.13 5.72 -41.73 0 3 -1 57 225.223 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,3'-Dimethoxybenzil 3,3'-Dimethoxybenzil

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EST1-6-E Carboxylesterase (cluster #6 Of 7), Eukaryotic Eukaryotes 1549 0.41 Binding ≤ 10μM
EST2-3-E Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic Eukaryotes 139 0.48 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) 2.67 1.97 -10.53 0 4 0 52 270.284 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,1,1-TRIFLUORO-3-(OCTYLTHIO)ACETONE 1,1,1-TRIFLUORO-3-(OCTYLTHIO)ACE…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EST1-5-E Carboxylesterase (cluster #5 Of 7), Eukaryotic Eukaryotes 6 0.72 Binding ≤ 10μM
EST2-2-E Carboxylesterase 2 (cluster #2 Of 5), Eukaryotic Eukaryotes 9 0.70 Binding ≤ 10μM
FAAH1-4-E Anandamide Amidohydrolase (cluster #4 Of 7), Eukaryotic Eukaryotes 300 0.57 Binding ≤ 10μM
Q9GPG0-1-E Juvenile Hormone Esterase (cluster #1 Of 1), Eukaryotic Eukaryotes 22 0.67 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) 4.39 9.25 -5.09 0 1 0 17 256.333 10 ↓

Parameters Provided:

annotation.name = EST2_HUMAN
anotation.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'EST2\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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