UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

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

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

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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

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Popular Name: CI-1011 CI-1011

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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 1500 0.23 Binding ≤ 10μM
SOAT1-1-E Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 479 0.25 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 7.68 1.1 -19.39 1 5 0 72 501.733 10 ↓

Analogs

42077255
42077255
42101101
42101101
42101255
42101255

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Popular Name: 1-Benzyl-1H-indole-2,3-dione 1-Benzyl-1H-indole-2,3-dione

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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 1700 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) 2.49 1.38 -12.11 0 3 0 39 237.258 2 ↓

Analogs

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Popular Name: 1-phenyl-1H-indole-2,3-dione 1-phenyl-1H-indole-2,3-dione

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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 23 0.63 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) 2.17 7.45 -10.93 0 3 0 39 223.231 1 ↓

Analogs

42076705
42076705
42076719
42076719
42076772
42076772
42076786
42076786
42076795
42076795

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Popular Name: 1-hexadecylindoline-2,3-dione 1-hexadecylindoline-2,3-dione

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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 16 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) 8.34 15.83 -10.26 0 3 0 39 371.565 15 ↓

Analogs

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Popular Name: 6,7-dichloro-1H-indole-2,3-dione 6,7-dichloro-1H-indole-2,3-dione

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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 9400 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) 2.09 2.93 -6.56 1 3 0 50 216.023 0 ↓

Analogs

42076705
42076705
42076719
42076719
42076772
42076772
42076786
42076786
42076795
42076795

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Popular Name: 1-laurylisatin 1-laurylisatin

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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 10 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) 6.38 12.71 -10.35 0 3 0 39 315.457 11 ↓

Analogs

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Popular Name: 1-[(4-chloroanilino)methyl]isatin 1-[(4-chloroanilino)methyl]isatin

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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 610 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) 3.05 -0.79 -13.31 1 4 0 51 286.718 3 ↓

Analogs

42101101
42101101
42101255
42101255

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Popular Name: 1-[4-[4-[(2,3-diketoindolin-1-yl)methyl]benzyl]benzyl]isatin 1-[4-[4-[(2,3-diketoindolin-1-yl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-5-E Acetylcholinesterase (cluster #5 Of 12), Eukaryotic Eukaryotes 3280 0.21 Binding ≤ 10μM
EST1-1-E Carboxylesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 8 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) 5.01 2.24 -21.78 0 6 0 78 486.527 6 ↓

Analogs

4123199
4123199
4123200
4123200
4797648
4797648

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Popular Name: 1-(4-toluidinomethyl)-1H-indole-2,3-dione 1-(4-toluidinomethyl)-1H-indole-…

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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 2650 0.39 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) 2.82 -0.32 -12.96 1 4 0 51 266.3 3 ↓

Analogs

42076384
42076384
42076714
42076714
42077121
42077121
42105132
42105132
42105189
42105189

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Popular Name: 1-(2-bromoethyl)-1H-indole-2,3-dione 1-(2-bromoethyl)-1H-indole-2,3-d…

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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 290 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) 1.64 0.26 -9.87 0 3 0 39 254.083 2 ↓

Analogs

38409987
38409987

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Popular Name: 4,7-Dichloroisatin 4,7-Dichloroisatin

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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 590 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) 2.09 -1.11 -7.89 1 3 0 50 216.023 0 ↓

Analogs

42076856
42076856
42079131
42079131
42100490
42100490
42117950
42117950
42117992
42117992

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Popular Name: 5-bromo-1-(2-methylallyl)isatin 5-bromo-1-(2-methylallyl)isatin

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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 66 0.63 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 1.21 -9.39 0 3 0 39 280.121 2 ↓

Analogs

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Popular Name: 1,10-Phenanthroline-5,6-dione 1,10-Phenanthroline-5,6-dione

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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 5400 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) -0.71 4.16 -11.27 0 4 0 60 210.192 0 ↓

Analogs

2392958
2392958
2393013
2393013
2555760
2555760

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Popular Name: 1,2-Bis(4-nitrophenyl)ethane-1,2-dione 1,2-Bis(4-nitrophenyl)ethane-1,2…

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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 9800 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) 2.52 2.97 -10.76 0 8 0 125 300.226 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-Chloroisatin 5-Chloroisatin

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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 1220 0.69 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 2.5 -8.84 1 3 0 50 181.578 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-7-methyl-1H-indole-2,3-dione 4-chloro-7-methyl-1H-indole-2,3-…

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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 5530 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) 1.86 3.16 -10.21 1 3 0 50 195.605 0 ↓

Analogs

31847893
31847893
42076845
42076845
42077013
42077013
42077273
42077273
42077479
42077479

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Popular Name: 1-[2-(2,3-diketoindolin-1-yl)ethyl]isatin 1-[2-(2,3-diketoindolin-1-yl)eth…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 6710 0.30 Binding ≤ 10μM
EST1-1-E Carboxylesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 1560 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) 1.48 1.04 -25.16 0 6 0 78 320.304 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5,7-Dichloroisatin 5,7-Dichloroisatin

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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 3520 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) 2.09 -1.11 -5.55 1 3 0 50 216.023 0 ↓

Analogs

43453629
43453629

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Popular Name: DNC007183 DNC007183

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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 7690 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) 2.21 1.61 -6.61 0 4 0 56 217.224 2 ↓

Analogs

42074695
42074695
42077165
42077165
42077190
42077190
42077255
42077255
42077270
42077270

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Popular Name: Apoptosis Activator 2 Apoptosis Activator 2

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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 31 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) 3.78 8.85 -14.72 0 3 0 39 306.148 2 ↓

Analogs

3640289
3640289
42076369
42076369
42076431
42076431
42076440
42076440
42076449
42076449

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Popular Name: 2-(2,3-dioxo-2,3-dihydro-1H-indol-1-yl)-N-(3-methylphenyl)acetamide 2-(2,3-dioxo-2,3-dihydro-1H-indo…

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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 4350 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) 2.13 0.57 -18.55 1 5 0 68 294.31 3 ↓

Analogs

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Popular Name: 4-Chloroisatin 4-Chloroisatin

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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 8250 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) 1.46 -0.96 -11.39 1 3 0 50 181.578 0 ↓

Analogs

42076828
42076828
42077165
42077165
42077190
42077190
42077208
42077208
42077252
42077252

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Popular Name: 1-(4-chlorobenzyl)-1H-indole-2,3-dione 1-(4-chlorobenzyl)-1H-indole-2,3…

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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 25 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) 3.17 1.23 -12.36 0 3 0 39 271.703 2 ↓

Analogs

42101214
42101214

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Popular Name: DNC007185 DNC007185

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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 130 0.69 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) 1.91 0.18 -9.6 0 3 0 39 301.083 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4-bromoanilino)methyl]isatin 1-[(4-bromoanilino)methyl]isatin

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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 580 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) 3.18 -1.4 -13.3 1 4 0 51 331.169 3 ↓

Analogs

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Popular Name: 4,5-Dichloroindoline-2,3-dione 4,5-Dichloroindoline-2,3-dione

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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 3020 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) 2.09 -1.09 -10.86 1 3 0 50 216.023 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4,6-Dichloroisatin 4,6-Dichloroisatin

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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 890 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) 2.09 -1.1 -7.63 1 3 0 50 216.023 0 ↓

Analogs

39289845
39289845

Draw Identity 99% 90% 80% 70%

Popular Name: 5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinoline-1,2-dione 5,6-dihydro-4H-pyrrolo[3,2,1-ij]…

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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 1540 0.58 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) 1.41 4.99 -11.13 0 3 0 39 187.198 0 ↓

Analogs

4123199
4123199
4123200
4123200
4797648
4797648

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4-ethylanilino)methyl]isatin 1-[(4-ethylanilino)methyl]isatin

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Vendors

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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 1880 0.38 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 -0.16 -12.83 1 4 0 51 280.327 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC007851 DNC007851

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-10-E Acetylcholinesterase (cluster #10 Of 12), Eukaryotic Eukaryotes 850 0.45 Binding ≤ 10μM
CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 1670 0.43 Binding ≤ 10μM
EST1-1-E Carboxylesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 16 0.57 Binding ≤ 10μM
PTPRC-3-E Leukocyte Common Antigen (cluster #3 Of 3), Eukaryotic Eukaryotes 2400 0.41 Binding ≤ 10μM
Z81338-1-O T-cells (cluster #1 Of 3), Other Other 1600 0.43 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) 2.71 2.12 -15.09 0 5 0 79 253.213 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-Methyl-1H-indole-2,3-dione 1-Methyl-1H-indole-2,3-dione

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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 5380 0.61 Binding ≤ 10μM
TTHY-1-E Transthyretin (cluster #1 Of 3), Eukaryotic Eukaryotes 6300 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) 0.90 3.98 -10.63 0 3 0 39 161.16 0 ↓

Parameters Provided:

target.name = EST1-1-E
target.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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'EST1-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?target.name=EST1-1-E&target.type=B10&filter.purchasability=purchasable

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