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

Analogs

4077326
4077326
4176060
4176060

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Popular Name: 4-butoxy-N-[7-(3,4-dimethylphenyl)-3-thia-6,7-diazabicyclo[3.3.0]octa-5,8-dien-8-yl]-benzamide 4-butoxy-N-[7-(3,4-dimethylpheny…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.70 1.02 -11.92 1 5 0 56 421.566 7 ↓

Analogs

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Popular Name: 2-amino-9-[(2S,5S)-3-fluoro-5-(hydroxymethyl)-2,5-dihydrothiophen-2-yl]purin-6-ol 2-amino-9-[(2S,5S)-3-fluoro-5-(h…

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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) -0.60 1.52 -29.06 4 7 0 110 283.288 2 ↓

Analogs

4087559
4087559

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Popular Name: (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-e (E)-3-(1,3-benzodioxol-5-yl)-N-[…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.74 11.69 -14 1 6 0 65 419.506 4 ↓

Analogs

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Popular Name: N'-(2-morpholinoethyl)-N-(2-phenyl-4,6-dihydrothieno[3,4-d]pyrazol-3-yl)oxamide N'-(2-morpholinoethyl)-N-(2-phen…

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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) 0.44 4.05 -11.48 2 8 0 88 401.492 6 ↓

Analogs

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Popular Name: N'-(3-morpholinopropyl)-N-(2-phenyl-4,6-dihydrothieno[3,4-d]pyrazol-3-yl)oxamide N'-(3-morpholinopropyl)-N-(2-phe…

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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) 0.71 4.84 -11.7 2 8 0 88 415.519 7 ↓

Analogs

4941602
4941602

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Popular Name: 2-(4-methylpiperazin-1-yl)-2-oxo-N-(2-phenyl-4,6-dihydrothieno[3,4-d]pyrazol-3-yl)acetamide 2-(4-methylpiperazin-1-yl)-2-oxo…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.70 6.08 -8.47 1 7 0 70 371.466 3 ↓

Analogs

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Popular Name: N-(2-tert-butyl-4,6-dihydrothieno[3,4-d]pyrazol-3-yl)-2-(4-methylpiperazin-1-yl)-2-oxo-acetamide N-(2-tert-butyl-4,6-dihydrothien…

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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) 0.61 4.84 -7.55 1 7 0 70 351.476 3 ↓

Analogs

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Popular Name: 2-[2-(2,5-dihydrothiophen-3-ylmethyl-phenyl-amino)-2-oxo-ethoxy]benzoic 2-[2-(2,5-dihydrothiophen-3-ylme…

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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) 3.83 12.14 -69.67 0 5 -1 70 368.434 7 ↓

Analogs

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Popular Name: 4-[2-(2,5-dihydrothiophen-3-ylmethyl-phenyl-amino)-2-oxo-ethoxy]benzoic 4-[2-(2,5-dihydrothiophen-3-ylme…

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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) 3.80 11.66 -54.5 0 5 -1 70 368.434 7 ↓

Analogs

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Popular Name: 2-[2-[2-(2,5-dihydrothiophen-3-ylmethyl-phenyl-amino)-2-oxo-ethyl]sulfanylthiazol-4-yl]acetic 2-[2-[2-(2,5-dihydrothiophen-3-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) 3.15 10.33 -61.19 0 5 -1 73 405.546 8 ↓

Analogs

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Popular Name: 3-[2-(2,5-dihydrothiophen-3-ylmethyl-phenyl-amino)-2-oxo-ethyl]-5-methyl-4-oxo-thieno[5,4-d]pyrimidi 3-[2-(2,5-dihydrothiophen-3-ylme…

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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) 2.89 11.97 -63.74 0 7 -1 95 440.526 6 ↓

Analogs

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Popular Name: 3-[2-(2,5-dihydrothiophen-3-ylmethyl-phenyl-amino)-2-oxo-ethoxy]benzoic 3-[2-(2,5-dihydrothiophen-3-ylme…

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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) 3.77 11.65 -61.89 0 5 -1 70 368.434 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-(2,5-dihydrothiophen-3-ylmethyl-phenyl-amino)-2-oxo-ethoxy]-3-methoxy-benzoic 4-[2-(2,5-dihydrothiophen-3-ylme…

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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) 3.39 11.41 -55.62 0 6 -1 79 398.46 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[2-(2,5-dihydrothiophen-3-ylmethyl-phenyl-amino)-2-oxo-ethoxy]phenyl]acetic 2-[4-[2-(2,5-dihydrothiophen-3-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) 3.31 12.22 -58.38 0 5 -1 70 382.461 8 ↓

Analogs

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Popular Name: 4-[2-(2,5-dihydrothiophen-3-ylmethyl-phenyl-amino)-2-oxo-ethoxy]benzene-1,3-dicarboxylic 4-[2-(2,5-dihydrothiophen-3-ylme…

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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) 3.72 11.54 -134.2 0 7 -2 110 411.435 8 ↓

Analogs

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Popular Name: (2R)-2-amino-3-(4-chlorophenyl)-1-[4-[(5R)-5-ethyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin- (2R)-2-amino-3-(4-chlorophenyl)-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AKT1-2-E RAC-alpha Serine/threonine-protein Kinase (cluster #2 Of 3), Eukaryotic Eukaryotes 7 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 7 0.39 Binding ≤ 1μM
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 1201 0.29 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) 2.37 10.3 -53.37 3 6 1 77 433.001 5 ↓
Mid Mid (pH 6-8) 2.37 9.98 -10.95 2 6 0 75 431.993 5 ↓
Lo Low (pH 4.5-6) 2.37 10.73 -98.49 4 6 2 78 434.009 5 ↓

Analogs

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Popular Name: (2R)-2-amino-3-(4-chlorophenyl)-1-[4-[(5S)-5-ethyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin- (2R)-2-amino-3-(4-chlorophenyl)-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AKT1-2-E RAC-alpha Serine/threonine-protein Kinase (cluster #2 Of 3), Eukaryotic Eukaryotes 7 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 7 0.39 Binding ≤ 1μM
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 1201 0.29 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) 2.37 10.31 -53.91 3 6 1 77 433.001 5 ↓
Mid Mid (pH 6-8) 2.37 9.99 -11.39 2 6 0 75 431.993 5 ↓
Lo Low (pH 4.5-6) 2.37 10.74 -99.1 4 6 2 78 434.009 5 ↓

Analogs

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Popular Name: (2R)-2-amino-3-(4-chlorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin (2R)-2-amino-3-(4-chlorophenyl)-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AKT1-2-E RAC-alpha Serine/threonine-protein Kinase (cluster #2 Of 3), Eukaryotic Eukaryotes 4 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 310 0.33 Binding ≤ 1μM
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 310 0.33 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.87 9.6 -53.7 3 6 1 77 418.974 4 ↓
Mid Mid (pH 6-8) 1.87 9.31 -10.71 2 6 0 75 417.966 4 ↓
Lo Low (pH 4.5-6) 1.87 10.02 -98.74 4 6 2 78 419.982 4 ↓

Analogs

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Popular Name: (2R)-2-amino-3-(4-chlorophenyl)-1-[4-[(5R)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin (2R)-2-amino-3-(4-chlorophenyl)-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AKT1-2-E RAC-alpha Serine/threonine-protein Kinase (cluster #2 Of 3), Eukaryotic Eukaryotes 4 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 310 0.33 Binding ≤ 1μM
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 310 0.33 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.87 9.17 -53.17 3 6 1 77 418.974 4 ↓
Mid Mid (pH 6-8) 1.87 8.88 -10.48 2 6 0 75 417.966 4 ↓
Lo Low (pH 4.5-6) 1.87 9.59 -98.4 4 6 2 78 419.982 4 ↓

Analogs

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Popular Name: (2R)-2-amino-3-(4-chloro-3-fluoro-phenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl (2R)-2-amino-3-(4-chloro-3-fluor…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AKT1-2-E RAC-alpha Serine/threonine-protein Kinase (cluster #2 Of 3), Eukaryotic Eukaryotes 2 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 176 0.33 Binding ≤ 1μM
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 176 0.33 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.96 9.65 -58.36 3 6 1 77 436.964 4 ↓
Mid Mid (pH 6-8) 1.96 9.33 -12.5 2 6 0 75 435.956 4 ↓
Lo Low (pH 4.5-6) 1.96 10.07 -102.73 4 6 2 78 437.972 4 ↓

Analogs

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Popular Name: (2R)-2-amino-3-(4-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin (2R)-2-amino-3-(4-fluorophenyl)-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AKT1-2-E RAC-alpha Serine/threonine-protein Kinase (cluster #2 Of 3), Eukaryotic Eukaryotes 1592 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 11 0.40 Binding ≤ 1μM
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 11 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) 1.36 9.15 -54.82 3 6 1 77 402.519 4 ↓
Mid Mid (pH 6-8) 1.36 8.85 -11.49 2 6 0 75 401.511 4 ↓
Lo Low (pH 4.5-6) 1.36 9.57 -99.79 4 6 2 78 403.527 4 ↓

Analogs

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Popular Name: (2R)-2-amino-3-(3,4-difluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piper (2R)-2-amino-3-(3,4-difluorophen…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AKT1-2-E RAC-alpha Serine/threonine-protein Kinase (cluster #2 Of 3), Eukaryotic Eukaryotes 602 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 4 0.41 Binding ≤ 1μM
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 4 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) 1.45 9.2 -59.9 3 6 1 77 420.509 4 ↓
Mid Mid (pH 6-8) 1.45 8.91 -12.45 2 6 0 75 419.501 4 ↓
Lo Low (pH 4.5-6) 1.45 9.63 -104.27 4 6 2 78 421.517 4 ↓

Analogs

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Popular Name: (2S)-2-[(3,4-difluorophenyl)methyl]-3-(isopropylamino)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]p (2S)-2-[(3,4-difluorophenyl)meth…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AKT1-2-E RAC-alpha Serine/threonine-protein Kinase (cluster #2 Of 3), Eukaryotic Eukaryotes 759 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 10 0.34 Binding ≤ 1μM
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 10 0.34 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.41 13 -49.57 2 6 1 66 476.617 7 ↓
Hi High (pH 8-9.5) 3.41 11.77 -12.16 1 6 0 61 475.609 7 ↓
Lo Low (pH 4.5-6) 3.41 13.43 -94.21 3 6 2 67 477.625 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3,4-difluorophenyl)methyl]-3-(isopropylamino)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]p (2R)-2-[(3,4-difluorophenyl)meth…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AKT1-2-E RAC-alpha Serine/threonine-protein Kinase (cluster #2 Of 3), Eukaryotic Eukaryotes 759 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 10 0.34 Binding ≤ 1μM
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 10 0.34 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.41 12.78 -54.21 2 6 1 66 476.617 7 ↓
Hi High (pH 8-9.5) 3.41 11.77 -10.84 1 6 0 61 475.609 7 ↓
Lo Low (pH 4.5-6) 3.41 13.21 -99.95 3 6 2 67 477.625 7 ↓

Analogs

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Popular Name: (2S)-4-amino-2-[(4-chlorophenyl)methyl]-4-methyl-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimid (2S)-4-amino-2-[(4-chlorophenyl)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AKT1-2-E RAC-alpha Serine/threonine-protein Kinase (cluster #2 Of 3), Eukaryotic Eukaryotes 6 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 438 0.28 Binding ≤ 1μM
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 438 0.28 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.87 12.44 -41.89 3 6 1 77 475.082 6 ↓
Lo Low (pH 4.5-6) 3.87 13.03 -92.97 4 6 2 78 476.09 6 ↓

Analogs

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Popular Name: (2R)-4-amino-2-[(4-chlorophenyl)methyl]-4-methyl-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimid (2R)-4-amino-2-[(4-chlorophenyl)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AKT1-2-E RAC-alpha Serine/threonine-protein Kinase (cluster #2 Of 3), Eukaryotic Eukaryotes 6 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 438 0.28 Binding ≤ 1μM
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 438 0.28 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.87 12.21 -46.76 3 6 1 77 475.082 6 ↓
Lo Low (pH 4.5-6) 3.87 11.96 -98.42 4 6 2 78 476.09 6 ↓

Analogs

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Popular Name: (2S)-4-amino-2-[(4-chloro-3-fluoro-phenyl)methyl]-4-methyl-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4 (2S)-4-amino-2-[(4-chloro-3-fluo…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AKT1-2-E RAC-alpha Serine/threonine-protein Kinase (cluster #2 Of 3), Eukaryotic Eukaryotes 7 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 587 0.26 Binding ≤ 1μM
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 587 0.26 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.96 12.65 -46.97 3 6 1 77 493.072 6 ↓
Lo Low (pH 4.5-6) 3.96 13.07 -96.38 4 6 2 78 494.08 6 ↓

Analogs

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Popular Name: (2R)-4-amino-2-[(4-chloro-3-fluoro-phenyl)methyl]-4-methyl-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4 (2R)-4-amino-2-[(4-chloro-3-fluo…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AKT1-2-E RAC-alpha Serine/threonine-protein Kinase (cluster #2 Of 3), Eukaryotic Eukaryotes 7 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 587 0.26 Binding ≤ 1μM
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 587 0.26 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.96 11.58 -55.93 3 6 1 77 493.072 6 ↓
Lo Low (pH 4.5-6) 3.96 12.01 -99.32 4 6 2 78 494.08 6 ↓

Analogs

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Popular Name: (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1 (2R)-2-amino-3-(4-chlorophenyl)-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AKT1-2-E RAC-alpha Serine/threonine-protein Kinase (cluster #2 Of 3), Eukaryotic Eukaryotes 3846 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 22 0.40 Binding ≤ 1μM
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 22 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) 1.51 8.67 -52.57 3 6 1 77 404.947 4 ↓
Mid Mid (pH 6-8) 1.51 8.34 -10.48 2 6 0 75 403.939 4 ↓
Lo Low (pH 4.5-6) 1.51 9.1 -97.61 4 6 2 78 405.955 4 ↓

Analogs

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Popular Name: N-[[(2R)-tetrahydrofuran-2-yl]methyl]-1,3-dihydrothieno[3,4-b]quinolin-9-amine N-[[(2R)-tetrahydrofuran-2-yl]me…

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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) 3.12 6.56 -26.01 2 3 1 35 287.408 3 ↓
Hi High (pH 8-9.5) 3.12 6.18 -8.33 1 3 0 34 286.4 3 ↓

Analogs

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Popular Name: N-[3-(1,3-dihydrothieno[3,4-b]quinolin-9-ylamino)propyl]formamide N-[3-(1,3-dihydrothieno[3,4-b]qu…

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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) 2.18 4.64 -34.68 3 4 1 55 288.396 5 ↓
Hi High (pH 8-9.5) 2.18 4.26 -15.65 2 4 0 54 287.388 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(1,3-dihydrothieno[3,4-b]quinolin-9-ylamino)phenol 3-(1,3-dihydrothieno[3,4-b]quino…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.37 6.6 -31.08 3 3 1 46 295.387 2 ↓
Mid Mid (pH 6-8) 4.37 6.21 -7.15 2 3 0 45 294.379 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(1,3-dihydrothieno[3,4-b]quinolin-9-ylamino)phenol 4-(1,3-dihydrothieno[3,4-b]quino…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.40 6.59 -31.09 3 3 1 46 295.387 2 ↓
Mid Mid (pH 6-8) 4.40 6.21 -7.6 2 3 0 45 294.379 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(1,3-dihydrothieno[3,4-b]quinolin-9-ylamino)benzoic 4-(1,3-dihydrothieno[3,4-b]quino…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.53 9.42 -56.35 2 4 0 70 322.389 2 ↓
Mid Mid (pH 6-8) 4.79 9.99 -65.89 2 4 0 66 322.389 3 ↓
Mid Mid (pH 6-8) 4.79 9.61 -51.89 1 4 -1 65 321.381 3 ↓

Analogs

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Popular Name: N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-[methyl(methylsulfonyl)amino]aceta N-[2-(2,4-dimethylphenyl)-4,6-di…

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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) 2.27 6.97 -14.45 1 7 0 84 394.522 5 ↓

Analogs

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Popular Name: N-(4,6-dihydrothieno[3,4-c]isoxazol-3-yl)-6-(4-methoxyphenyl)-3-methyl-imidazo[2,1-b]thiazole-2-carb N-(4,6-dihydrothieno[3,4-c]isoxa…

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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) 3.22 9.03 -14.4 1 7 0 82 412.496 4 ↓

Analogs

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Popular Name: 2-(cyclooctylamino)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one 2-(cyclooctylamino)-5,7-dihydro-…

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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) 3.69 7.65 -8.64 2 4 0 58 279.409 2 ↓
Hi High (pH 8-9.5) 4.14 5.69 -45.25 1 4 -1 61 278.401 2 ↓

Analogs

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Popular Name: (2R)-N-(2-methoxyphenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]propanamide (2R)-N-(2-methoxyphenyl)-2-[(4-o…

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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) 3.28 3.98 -44.24 1 6 -1 87 362.456 5 ↓
Mid Mid (pH 6-8) 2.82 5.7 -12.21 2 6 0 84 363.464 5 ↓

Analogs

5155226
5155226

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Popular Name: 2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)ace 2-[(4-oxo-5,7-dihydro-3H-thieno[…

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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) 1.96 5.09 -21 2 7 0 101 369.497 6 ↓
Hi High (pH 8-9.5) 2.14 3.88 -42.88 1 7 -1 107 368.489 6 ↓
Hi High (pH 8-9.5) 2.60 1.92 -102.07 0 7 -2 110 367.481 6 ↓

Analogs

5155225
5155225

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Popular Name: (2S)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfany (2S)-N-(5-methyl-1,3,4-thiadiazo…

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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) 1.24 4.46 -20.73 2 7 0 101 355.47 4 ↓
Ref Reference (pH 7) 1.70 2.73 -49.15 1 7 -1 104 354.462 4 ↓
Hi High (pH 8-9.5) 1.43 2.92 -42.78 1 7 -1 107 354.462 4 ↓

Analogs

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Popular Name: N-(4,6-dihydrothieno[3,4-c]isoxazol-3-yl)-4-(6-oxo-4-phenyl-pyrimidin-1-yl)butanamide N-(4,6-dihydrothieno[3,4-c]isoxa…

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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) 1.87 9.71 -28.69 1 7 0 90 382.445 6 ↓

Analogs

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Popular Name: N-(4,6-dihydrothieno[3,4-c]isoxazol-3-yl)-4-[4-(4-methoxyphenyl)-6-oxo-pyrimidin-1-yl]butanamide N-(4,6-dihydrothieno[3,4-c]isoxa…

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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) 1.92 9.01 -29.53 1 8 0 99 412.471 7 ↓

Analogs

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Popular Name: N-(4,6-dihydrothieno[3,4-c]isoxazol-3-yl)-4-[4-(4-fluorophenyl)-6-oxo-pyrimidin-1-yl]butanamide N-(4,6-dihydrothieno[3,4-c]isoxa…

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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) 2.03 9.78 -28.21 1 7 0 90 400.435 6 ↓

Analogs

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Popular Name: N-(4,6-dihydrothieno[3,4-c]isoxazol-3-yl)-4-[4-(4-ethoxyphenyl)-6-oxo-pyrimidin-1-yl]butanamide N-(4,6-dihydrothieno[3,4-c]isoxa…

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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) 2.30 9.96 -29.33 1 8 0 99 426.498 8 ↓

Analogs

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Popular Name: 5,7-dihydro-1H-thieno[3,4-d]pyrimidine-2,4-dione 5,7-dihydro-1H-thieno[3,4-d]pyri…

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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) -0.18 0.2 -9.97 2 4 0 66 170.193 0 ↓
Hi High (pH 8-9.5) 0.27 -1.66 -33.7 1 4 -1 69 169.185 0 ↓
Hi High (pH 8-9.5) 0.27 -2.53 -46.79 1 4 -1 69 169.185 0 ↓

Parameters Provided:

ring.id = 3168
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 = 3168 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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