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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

896621
896621

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Popular Name: MAZINDOL MAZINDOL

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q9WTR4-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.63 Binding ≤ 10μM
SC6A2-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 18 0.54 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 45 0.51 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 248 0.46 Binding ≤ 10μM
SC6A2-2-E Norepinephrine Transporter (cluster #2 Of 3), Eukaryotic Eukaryotes 5 0.58 Functional ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 43 0.52 Functional ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 94 0.49 Functional ≤ 10μM
Z80936-1-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other Other 94 0.49 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 22 0.54 Binding ≤ 1μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 12.94 0.55 Binding ≤ 1μM
Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 0.8 0.64 Binding ≤ 1μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 18 0.54 Binding ≤ 1μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 231 0.46 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 50 0.51 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 22 0.54 Binding ≤ 10μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 12.94 0.55 Binding ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 18 0.54 Binding ≤ 10μM
Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 0.8 0.64 Binding ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 231 0.46 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 50 0.51 Binding ≤ 10μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 42.6 0.52 Functional ≤ 10μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 8.4 0.57 Functional ≤ 10μM
Z80936 Z80936 HEK293 (Embryonic Kidney Fibroblasts) 4.9 0.58 Functional ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 4.9 0.58 Functional ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 94 0.49 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) 2.52 -3.46 -30.23 2 3 1 37 285.754 1 ↓

Analogs

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Popular Name: 2-amino-4-methyl-5-phenyl-1H-pyrrole-3-carboxamide 2-amino-4-methyl-5-phenyl-1H-pyr…

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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) 0.96 1.59 -9.01 5 4 0 81 216.264 2 ↓
Hi High (pH 8-9.5) 0.83 0.68 -9.42 4 4 0 81 215.256 2 ↓

Analogs

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Popular Name: 2-[(2-methylpyrimidin-4-yl)methyl]isoindolin-1-imine 2-[(2-methylpyrimidin-4-yl)methy…

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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) 0.33 6.62 -30.92 2 4 1 55 239.302 2 ↓

Analogs

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Popular Name: 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]isoindolin-1-imine 2-[(3-methyl-1,2,4-oxadiazol-5-y…

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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) 0.01 4.13 -33.92 2 5 1 68 229.263 2 ↓

Analogs

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Popular Name: 2-[(3-methylisoxazol-5-yl)methyl]isoindolin-1-imine 2-[(3-methylisoxazol-5-yl)methyl…

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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) 0.87 6.42 -33.47 2 4 1 55 228.275 2 ↓

Analogs

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Popular Name: 3-(1-iminoisoindolin-2-yl)-N,N-dimethyl-propanamide 3-(1-iminoisoindolin-2-yl)-N,N-d…

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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) -0.29 5.88 -32.06 2 4 1 49 232.307 3 ↓

Analogs

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Popular Name: 2-[(2S)-2-(1-piperidyl)propyl]isoindolin-1-imine 2-[(2S)-2-(1-piperidyl)propyl]is…

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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) 1.80 9.09 -93 3 3 2 33 259.397 3 ↓
Mid Mid (pH 6-8) 1.80 9.11 -34.99 2 3 1 32 258.389 3 ↓

Analogs

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Popular Name: 2-[(2R)-2-(1-piperidyl)propyl]isoindolin-1-imine 2-[(2R)-2-(1-piperidyl)propyl]is…

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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) 1.80 9.3 -93.74 3 3 2 33 259.397 3 ↓
Mid Mid (pH 6-8) 1.80 9.33 -33.17 2 3 1 32 258.389 3 ↓

Analogs

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Popular Name: 3-(1-iminoisoindolin-2-yl)-N-[(1R)-1-methylpropyl]propanamide 3-(1-iminoisoindolin-2-yl)-N-[(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) 1.12 6.55 -31.44 3 4 1 58 260.361 5 ↓

Analogs

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Popular Name: 3-(1-iminoisoindolin-2-yl)-N-[(1S)-1-methylpropyl]propanamide 3-(1-iminoisoindolin-2-yl)-N-[(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) 1.12 6.55 -31.33 3 4 1 58 260.361 5 ↓

Analogs

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Popular Name: 3-(1-iminoisoindolin-2-yl)-N-methyl-propanamide 3-(1-iminoisoindolin-2-yl)-N-met…

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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) -0.09 3.94 -32.06 3 4 1 58 218.28 3 ↓

Analogs

49089661
49089661

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Popular Name: 2-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrrole-3-carboxamide 2-amino-1-[(2R,3R,4S,5R)-3,4-dih…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -2.08 -8.59 -36.56 7 8 1 142 258.254 3 ↓
Hi High (pH 8-9.5) -2.08 -8.71 -21.82 6 8 0 140 257.246 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.99 11.14 -18.95 1 6 0 71 385.423 4 ↓
Mid Mid (pH 6-8) 3.99 12.1 -32.96 2 6 1 73 386.431 4 ↓

Analogs

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Popular Name: 2-[(1S,2R)-2-methylcyclohexyl]isoindolin-1-imine 2-[(1S,2R)-2-methylcyclohexyl]is…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.68 8.04 -28.01 2 2 1 29 229.347 1 ↓

Analogs

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Popular Name: 2-[(1S,2S)-2-methylcyclohexyl]isoindolin-1-imine 2-[(1S,2S)-2-methylcyclohexyl]is…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.68 9.11 -25.89 2 2 1 29 229.347 1 ↓

Analogs

44518908
44518908
44518911
44518911
44659256
44659256

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Popular Name: 2-pentylisoindolin-1-imine 2-pentylisoindolin-1-imine

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.47 7.95 -28.61 2 2 1 29 203.309 4 ↓

Analogs

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Popular Name: 2-[2-(trifluoromethyl)phenyl]isoindolin-1-imine 2-[2-(trifluoromethyl)phenyl]iso…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.08 9.2 -8.79 1 2 0 27 276.261 2 ↓

Analogs

3213361
3213361

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Popular Name: 2-(3-chlorophenyl)isoindolin-1-imine 2-(3-chlorophenyl)isoindolin-1-i…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.88 8.73 -26.01 2 2 1 29 243.717 1 ↓
Mid Mid (pH 6-8) 2.88 8.83 -8.62 1 2 0 27 242.709 1 ↓

Analogs

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Popular Name: 2-(4-chloro-2-methoxy-5-methyl-phenyl)isoindolin-1-imine 2-(4-chloro-2-methoxy-5-methyl-p…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.27 8.74 -25.13 2 3 1 38 287.77 2 ↓
Hi High (pH 8-9.5) 3.27 8.81 -7.7 1 3 0 36 286.762 2 ↓

Analogs

179043
179043

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Popular Name: 2-(4-tert-butylphenyl)isoindolin-1-imine 2-(4-tert-butylphenyl)isoindolin…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.93 10.54 -24.25 2 2 1 29 265.38 2 ↓
Hi High (pH 8-9.5) 3.93 10.61 -6.52 1 2 0 27 264.372 2 ↓

Analogs

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Popular Name: 2-fluoro-6-(1-iminoisoindolin-2-yl)benzonitrile 2-fluoro-6-(1-iminoisoindolin-2-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.05 8.96 -12.47 1 3 0 51 251.264 1 ↓

Analogs

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Popular Name: 2-(1,1-dioxothian-4-yl)isoindolin-1-imine 2-(1,1-dioxothian-4-yl)isoindoli…

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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) 0.32 4.21 -40.19 2 4 1 63 265.358 1 ↓

Analogs

42896976
42896976
44725646
44725646

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Popular Name: 2-(2-methoxyethyl)isoindolin-1-imine 2-(2-methoxyethyl)isoindolin-1-i…

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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) 0.51 4.77 -27.58 2 3 1 38 191.254 3 ↓

Analogs

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Popular Name: 2-(3H-benzimidazol-5-yl)isoindolin-1-imine 2-(3H-benzimidazol-5-yl)isoindol…

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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) 1.70 7.89 -30.79 3 4 1 58 249.297 1 ↓

Analogs

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Popular Name: 2-[(5-methylpyrazin-2-yl)methyl]isoindolin-1-imine 2-[(5-methylpyrazin-2-yl)methyl]…

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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) 0.68 5.59 -29.85 2 4 1 55 239.302 2 ↓

Analogs

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Popular Name: 2-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]isoindolin-1-imine 2-[(4R)-4,5,6,7-tetrahydrobenzot…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.52 9.1 -28.21 2 2 1 29 269.393 1 ↓

Analogs

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Popular Name: 2-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]isoindolin-1-imine 2-[(4S)-4,5,6,7-tetrahydrobenzot…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.52 9.5 -25.05 2 2 1 29 269.393 1 ↓

Analogs

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Popular Name: 2-[(1S)-1-(3-thienyl)ethyl]isoindolin-1-imine 2-[(1S)-1-(3-thienyl)ethyl]isoin…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.08 7.94 -28.03 2 2 1 29 243.355 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R)-1-(3-thienyl)ethyl]isoindolin-1-imine 2-[(1R)-1-(3-thienyl)ethyl]isoin…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.08 7.94 -28.05 2 2 1 29 243.355 2 ↓

Analogs

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Popular Name: 2-(1-iminoisoindolin-2-yl)-N-(2-methoxyethyl)-N-methyl-ethanamine 2-(1-iminoisoindolin-2-yl)-N-(2-…

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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) 0.54 6.8 -93.11 3 4 2 42 249.358 6 ↓
Mid Mid (pH 6-8) 0.54 4.38 -26.79 2 4 1 41 248.35 6 ↓

Analogs

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Popular Name: 2-(3,4-dichlorophenyl)isoindolin-1-imine hydrobromide 2-(3,4-dichlorophenyl)isoindolin…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.51 -0.14 -29.08 2 2 1 28 278.162 1 ↓

Analogs

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Popular Name: 2-(4-ethylphenoxy)-N-(1-iminoisoindolin-2-yl)acetamide 2-(4-ethylphenoxy)-N-(1-iminoiso…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.21 8.89 -35.1 3 5 1 67 310.377 5 ↓
Mid Mid (pH 6-8) 2.21 8.95 -18.37 2 5 0 65 309.369 5 ↓

Analogs

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Popular Name: 2-(4-tert-butylphenoxy)-N-(1-iminoisoindolin-2-yl)acetamide 2-(4-tert-butylphenoxy)-N-(1-imi…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.00 9.77 -34.95 3 5 1 67 338.431 5 ↓
Mid Mid (pH 6-8) 3.00 9.83 -18.13 2 5 0 65 337.423 5 ↓

Analogs

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Popular Name: 2-[2-fluoro-5-(trifluoromethyl)phenyl]isoindolin-1-imine 2-[2-fluoro-5-(trifluoromethyl)p…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.21 9.41 -7.88 1 2 0 27 294.251 2 ↓
Mid Mid (pH 6-8) 3.21 9.34 -27.02 2 2 1 29 295.259 2 ↓

Analogs

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Popular Name: 2-[(3R)-1,1-dioxothian-3-yl]isoindolin-1-imine 2-[(3R)-1,1-dioxothian-3-yl]isoi…

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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) 0.32 4.24 -40.19 2 4 1 63 265.358 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S)-1,1-dioxothian-3-yl]isoindolin-1-imine 2-[(3S)-1,1-dioxothian-3-yl]isoi…

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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) 0.32 4.24 -40.16 2 4 1 63 265.358 1 ↓

Analogs

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Popular Name: 2-[(3R)-1,1-dioxothian-3-yl]-6-fluoro-isoindolin-1-imine 2-[(3R)-1,1-dioxothian-3-yl]-6-f…

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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) 0.46 4.31 -43.62 2 4 1 63 283.348 1 ↓

Analogs

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Popular Name: 2-[(3S)-1,1-dioxothian-3-yl]-6-fluoro-isoindolin-1-imine 2-[(3S)-1,1-dioxothian-3-yl]-6-f…

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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) 0.46 4.31 -43.64 2 4 1 63 283.348 1 ↓

Analogs

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Popular Name: 2-[(1R)-1,4-dimethylpentyl]-6-fluoro-isoindolin-1-imine 2-[(1R)-1,4-dimethylpentyl]-6-fl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.92 9.45 -28.49 2 2 1 29 249.353 4 ↓

Analogs

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Popular Name: 2-[(1S)-1,4-dimethylpentyl]-6-fluoro-isoindolin-1-imine 2-[(1S)-1,4-dimethylpentyl]-6-fl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.92 9.45 -28.46 2 2 1 29 249.353 4 ↓

Analogs

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Popular Name: 2-(3,3,3-trifluoropropyl)isoindolin-1-imine 2-(3,3,3-trifluoropropyl)isoindo…

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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) 1.73 6.79 -30.78 2 2 1 29 229.225 3 ↓

Analogs

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Popular Name: 2-[(1S)-2-cyclopropyl-1-methyl-ethyl]isoindolin-1-imine 2-[(1S)-2-cyclopropyl-1-methyl-e…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.00 8.73 -25.28 2 2 1 29 215.32 3 ↓

Analogs

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Popular Name: 2-[(1R)-2-cyclopropyl-1-methyl-ethyl]isoindolin-1-imine 2-[(1R)-2-cyclopropyl-1-methyl-e…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.00 8.86 -25.36 2 2 1 29 215.32 3 ↓

Analogs

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Popular Name: 3-[[(1Z)-1-hydroxyiminoisoindolin-5-yl]amino]-N-isopropyl-furo[2,3-c]pyridine-2-carboxamide 3-[[(1Z)-1-hydroxyiminoisoindoli…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
E2AK3-1-E Eukaryotic Translation Initiation Factor 2-alpha Kinase 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 1300 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
E2AK3_HUMAN Q9NZJ5 Eukaryotic Translation Initiation Factor 2-alpha Kinase 3, Human 1300 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) 1.44 2.92 -12.39 4 8 0 112 365.393 4 ↓
Lo Low (pH 4.5-6) 1.44 2.88 -31.56 5 8 1 113 366.401 4 ↓

Analogs

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Popular Name: 2-[(1S)-2-cyclopropyl-1-methyl-ethyl]-6-fluoro-isoindolin-1-imine 2-[(1S)-2-cyclopropyl-1-methyl-e…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.14 8.92 -28.47 2 2 1 29 233.31 3 ↓

Analogs

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Popular Name: 2-[(1R)-2-cyclopropyl-1-methyl-ethyl]-6-fluoro-isoindolin-1-imine 2-[(1R)-2-cyclopropyl-1-methyl-e…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.14 8.93 -28.45 2 2 1 29 233.31 3 ↓

Analogs

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Popular Name: 2-[(1S)-1-(cyclopropylmethyl)propyl]isoindolin-1-imine 2-[(1S)-1-(cyclopropylmethyl)pro…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.54 9.74 -25.35 2 2 1 29 229.347 4 ↓

Analogs

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Popular Name: 2-[(1R)-1-(cyclopropylmethyl)propyl]isoindolin-1-imine 2-[(1R)-1-(cyclopropylmethyl)pro…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.54 9.87 -25.35 2 2 1 29 229.347 4 ↓

Analogs

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Popular Name: 2-[(1S)-1-(cyclopropylmethyl)propyl]-6-fluoro-isoindolin-1-imine 2-[(1S)-1-(cyclopropylmethyl)pro…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.68 9.81 -28.41 2 2 1 29 247.337 4 ↓

Analogs

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Popular Name: 2-[(1R)-1-(cyclopropylmethyl)propyl]-6-fluoro-isoindolin-1-imine 2-[(1R)-1-(cyclopropylmethyl)pro…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.68 9.94 -28.51 2 2 1 29 247.337 4 ↓

Parameters Provided:

ring.id = 316
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 = 316 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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