UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2R)-2-amino-3-(3-chlorophenyl)-1-(4-quinazolin-4-ylpiperazin-1-yl)propan-1-one (2R)-2-amino-3-(3-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 595 0.31 Binding ≤ 10μM
AKT2-2-E Serine/threonine-protein Kinase AKT2 (cluster #2 Of 2), Eukaryotic Eukaryotes 5586 0.26 Binding ≤ 10μM
AKT3-2-E Serine/threonine-protein Kinase AKT3 (cluster #2 Of 2), Eukaryotic Eukaryotes 6079 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 595 0.31 Binding ≤ 1μM
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 595 0.31 Binding ≤ 10μM
AKT2_HUMAN P31751 Serine/threonine-protein Kinase AKT2, Human 5586 0.26 Binding ≤ 10μM
AKT3_HUMAN Q9Y243 Serine/threonine-protein Kinase AKT3, Human 6079 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) 2.30 9.48 -53.25 3 6 1 77 396.902 4 ↓
Mid Mid (pH 6-8) 2.30 9.19 -10.93 2 6 0 75 395.894 4 ↓
Lo Low (pH 4.5-6) 2.30 9.93 -97.32 4 6 2 78 397.91 4 ↓

Analogs

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Popular Name: (2R)-2-amino-3-(2,4-dichlorophenyl)-1-(4-quinazolin-4-ylpiperazin-1-yl)propan-1-one (2R)-2-amino-3-(2,4-dichlorophen…

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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 142 0.33 Binding ≤ 10μM
AKT2-2-E Serine/threonine-protein Kinase AKT2 (cluster #2 Of 2), Eukaryotic Eukaryotes 1067 0.29 Binding ≤ 10μM
AKT3-2-E Serine/threonine-protein Kinase AKT3 (cluster #2 Of 2), Eukaryotic Eukaryotes 1464 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 142 0.33 Binding ≤ 1μM
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 142 0.33 Binding ≤ 10μM
AKT2_HUMAN P31751 Serine/threonine-protein Kinase AKT2, Human 1067 0.29 Binding ≤ 10μM
AKT3_HUMAN Q9Y243 Serine/threonine-protein Kinase AKT3, Human 1464 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) 2.93 9.67 -50.65 3 6 1 77 431.347 4 ↓
Mid Mid (pH 6-8) 2.93 9.38 -9.26 2 6 0 75 430.339 4 ↓
Lo Low (pH 4.5-6) 2.93 10.12 -93.08 4 6 2 78 432.355 4 ↓

Analogs

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Popular Name: (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(7-methylquinazolin-4-yl)piperazin-1-yl]propan-1-one (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 3203 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 3203 0.27 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.75 10.14 -54.55 3 6 1 77 410.929 4 ↓
Mid Mid (pH 6-8) 2.75 9.82 -12.85 2 6 0 75 409.921 4 ↓
Lo Low (pH 4.5-6) 2.75 10.59 -100.29 4 6 2 78 411.937 4 ↓

Analogs

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Popular Name: (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(7-fluoroquinazolin-4-yl)piperazin-1-yl]propan-1-one (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 30 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 30 0.36 Binding ≤ 1μM
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 30 0.36 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) 2.46 9.56 -55.77 3 6 1 77 414.892 4 ↓
Mid Mid (pH 6-8) 2.46 9.26 -11.16 2 6 0 75 413.884 4 ↓
Lo Low (pH 4.5-6) 2.46 10.02 -96.41 4 6 2 78 415.9 4 ↓

Analogs

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Popular Name: N-[4-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]quinazolin-6-yl]acetamide N-[4-[4-[(2R)-2-amino-3-(4-chlor…

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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 868 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 868 0.27 Binding ≤ 1μM
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 868 0.27 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.52 8.41 -62.62 4 8 1 106 453.954 5 ↓
Mid Mid (pH 6-8) 1.52 8.11 -17.54 3 8 0 104 452.946 5 ↓
Lo Low (pH 4.5-6) 1.52 8.85 -110.49 5 8 2 107 454.962 5 ↓

Analogs

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Popular Name: (2R)-2-amino-1-(4-quinazolin-4-ylpiperazin-1-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one (2R)-2-amino-1-(4-quinazolin-4-y…

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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 95 0.32 Binding ≤ 10μM
AKT2-2-E Serine/threonine-protein Kinase AKT2 (cluster #2 Of 2), Eukaryotic Eukaryotes 707 0.28 Binding ≤ 10μM
AKT3-2-E Serine/threonine-protein Kinase AKT3 (cluster #2 Of 2), Eukaryotic Eukaryotes 746 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 95 0.32 Binding ≤ 1μM
AKT2_HUMAN P31751 Serine/threonine-protein Kinase AKT2, Human 707 0.28 Binding ≤ 1μM
AKT3_HUMAN Q9Y243 Serine/threonine-protein Kinase AKT3, Human 746 0.28 Binding ≤ 1μM
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 95 0.32 Binding ≤ 10μM
AKT2_HUMAN P31751 Serine/threonine-protein Kinase AKT2, Human 707 0.28 Binding ≤ 10μM
AKT3_HUMAN Q9Y243 Serine/threonine-protein Kinase AKT3, Human 746 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) 2.54 9.97 -57.71 3 6 1 77 430.454 5 ↓
Mid Mid (pH 6-8) 2.54 9.68 -12.98 2 6 0 75 429.446 5 ↓
Lo Low (pH 4.5-6) 2.54 10.42 -103.92 4 6 2 78 431.462 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-3-(3,4-dichlorophenyl)-1-(4-quinazolin-4-ylpiperazin-1-yl)propan-1-one (2R)-2-amino-3-(3,4-dichlorophen…

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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 51 0.35 Binding ≤ 10μM
AKT2-2-E Serine/threonine-protein Kinase AKT2 (cluster #2 Of 2), Eukaryotic Eukaryotes 433 0.31 Binding ≤ 10μM
AKT3-2-E Serine/threonine-protein Kinase AKT3 (cluster #2 Of 2), Eukaryotic Eukaryotes 485 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 51 0.35 Binding ≤ 1μM
AKT2_HUMAN P31751 Serine/threonine-protein Kinase AKT2, Human 433 0.31 Binding ≤ 1μM
AKT3_HUMAN Q9Y243 Serine/threonine-protein Kinase AKT3, Human 485 0.30 Binding ≤ 1μM
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 51 0.35 Binding ≤ 10μM
AKT2_HUMAN P31751 Serine/threonine-protein Kinase AKT2, Human 433 0.31 Binding ≤ 10μM
AKT3_HUMAN Q9Y243 Serine/threonine-protein Kinase AKT3, Human 485 0.30 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.93 9.94 -58.05 3 6 1 77 431.347 4 ↓
Mid Mid (pH 6-8) 2.93 9.62 -13.3 2 6 0 75 430.339 4 ↓
Lo Low (pH 4.5-6) 2.93 10.38 -103.05 4 6 2 78 432.355 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-3-(3,4-difluorophenyl)-1-(4-quinazolin-4-ylpiperazin-1-yl)propan-1-one (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 81 0.34 Binding ≤ 10μM
AKT2-2-E Serine/threonine-protein Kinase AKT2 (cluster #2 Of 2), Eukaryotic Eukaryotes 872 0.29 Binding ≤ 10μM
AKT3-2-E Serine/threonine-protein Kinase AKT3 (cluster #2 Of 2), Eukaryotic Eukaryotes 666 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 81 0.34 Binding ≤ 1μM
AKT2_HUMAN P31751 Serine/threonine-protein Kinase AKT2, Human 872 0.29 Binding ≤ 1μM
AKT3_HUMAN Q9Y243 Serine/threonine-protein Kinase AKT3, Human 666 0.30 Binding ≤ 1μM
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 81 0.34 Binding ≤ 10μM
AKT2_HUMAN P31751 Serine/threonine-protein Kinase AKT2, Human 872 0.29 Binding ≤ 10μM
AKT3_HUMAN Q9Y243 Serine/threonine-protein Kinase AKT3, Human 666 0.30 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.90 9.09 -60.79 3 6 1 77 398.437 4 ↓
Mid Mid (pH 6-8) 1.90 8.77 -15.05 2 6 0 75 397.429 4 ↓
Lo Low (pH 4.5-6) 1.90 9.54 -105.82 4 6 2 78 399.445 4 ↓

Analogs

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Popular Name: (2R)-2-amino-3-(4-bromophenyl)-1-(4-quinazolin-4-ylpiperazin-1-yl)propan-1-one (2R)-2-amino-3-(4-bromophenyl)-1…

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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 30 0.38 Binding ≤ 10μM
AKT2-2-E Serine/threonine-protein Kinase AKT2 (cluster #2 Of 2), Eukaryotic Eukaryotes 279 0.33 Binding ≤ 10μM
AKT3-2-E Serine/threonine-protein Kinase AKT3 (cluster #2 Of 2), Eukaryotic Eukaryotes 363 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 30 0.38 Binding ≤ 1μM
AKT2_HUMAN P31751 Serine/threonine-protein Kinase AKT2, Human 279 0.33 Binding ≤ 1μM
AKT3_HUMAN Q9Y243 Serine/threonine-protein Kinase AKT3, Human 363 0.32 Binding ≤ 1μM
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 30 0.38 Binding ≤ 10μM
AKT2_HUMAN P31751 Serine/threonine-protein Kinase AKT2, Human 279 0.33 Binding ≤ 10μM
AKT3_HUMAN Q9Y243 Serine/threonine-protein Kinase AKT3, Human 363 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) 2.45 9.59 -54.62 3 6 1 77 441.353 4 ↓
Mid Mid (pH 6-8) 2.45 9.3 -11.97 2 6 0 75 440.345 4 ↓
Lo Low (pH 4.5-6) 2.45 10.04 -100.41 4 6 2 78 442.361 4 ↓

Analogs

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Popular Name: (2R)-2-amino-1-[4-(6-tert-butylquinazolin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one (2R)-2-amino-1-[4-(6-tert-butylq…

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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 1460 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 1460 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) 4.00 11.8 -53.82 3 6 1 77 453.01 5 ↓
Mid Mid (pH 6-8) 4.00 11.51 -10.83 2 6 0 75 452.002 5 ↓
Lo Low (pH 4.5-6) 4.00 12.25 -101.16 4 6 2 78 454.018 5 ↓

Analogs

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Popular Name: (2R)-2-amino-3-(p-tolyl)-1-(4-quinazolin-4-ylpiperazin-1-yl)propan-1-one (2R)-2-amino-3-(p-tolyl)-1-(4-qu…

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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 74 0.36 Binding ≤ 10μM
AKT2-2-E Serine/threonine-protein Kinase AKT2 (cluster #2 Of 2), Eukaryotic Eukaryotes 630 0.31 Binding ≤ 10μM
AKT3-2-E Serine/threonine-protein Kinase AKT3 (cluster #2 Of 2), Eukaryotic Eukaryotes 754 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 74 0.36 Binding ≤ 1μM
AKT2_HUMAN P31751 Serine/threonine-protein Kinase AKT2, Human 630 0.31 Binding ≤ 1μM
AKT3_HUMAN Q9Y243 Serine/threonine-protein Kinase AKT3, Human 754 0.31 Binding ≤ 1μM
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 74 0.36 Binding ≤ 10μM
AKT2_HUMAN P31751 Serine/threonine-protein Kinase AKT2, Human 630 0.31 Binding ≤ 10μM
AKT3_HUMAN Q9Y243 Serine/threonine-protein Kinase AKT3, Human 754 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) 2.09 9.66 -50.07 3 6 1 77 376.484 4 ↓
Mid Mid (pH 6-8) 2.09 9.33 -11.28 2 6 0 75 375.476 4 ↓
Lo Low (pH 4.5-6) 2.09 10.1 -94.41 4 6 2 78 377.492 4 ↓

Analogs

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Popular Name: (2R)-2-amino-1-[4-(6-aminoquinazolin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one (2R)-2-amino-1-[4-(6-aminoquinaz…

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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 43 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 43 0.36 Binding ≤ 1μM
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 43 0.36 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) 1.37 7.38 -54.5 5 7 1 103 411.917 4 ↓
Mid Mid (pH 6-8) 1.37 7.05 -12.42 4 7 0 101 410.909 4 ↓
Lo Low (pH 4.5-6) 1.37 7.84 -91.55 6 7 2 104 412.925 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-3-(4-chlorophenyl)-1-[4-[6-(methylamino)quinazolin-4-yl]piperazin-1-yl]propan-1-one (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 98 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 98 0.33 Binding ≤ 1μM
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 98 0.33 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.15 8.29 -53.99 4 7 1 89 425.944 5 ↓
Mid Mid (pH 6-8) 2.15 7.97 -12.88 3 7 0 87 424.936 5 ↓
Mid Mid (pH 6-8) 2.15 8.42 -39.14 4 7 1 89 425.944 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-3-(4-chlorophenyl)-1-[4-[6-(dimethylamino)quinazolin-4-yl]piperazin-1-yl]propan-1-one (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 536 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 536 0.28 Binding ≤ 1μM
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 536 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) 2.40 9.9 -54.16 3 7 1 80 439.971 5 ↓
Mid Mid (pH 6-8) 2.40 9.59 -12.91 2 7 0 79 438.963 5 ↓
Lo Low (pH 4.5-6) 2.40 10.35 -98.54 4 7 2 81 440.979 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-3-(4-chlorophenyl)-1-(4-quinazolin-4-ylpiperazin-1-yl)propan-1-one (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 20 0.38 Binding ≤ 10μM
AKT2-2-E Serine/threonine-protein Kinase AKT2 (cluster #2 Of 2), Eukaryotic Eukaryotes 118 0.35 Binding ≤ 10μM
AKT3-2-E Serine/threonine-protein Kinase AKT3 (cluster #2 Of 2), Eukaryotic Eukaryotes 179 0.34 Binding ≤ 10μM
AKTS1-1-E Proline-rich AKT1 Substrate 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1500 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 20 0.38 Binding ≤ 1μM
AKT2_HUMAN P31751 Serine/threonine-protein Kinase AKT2, Human 118 0.35 Binding ≤ 1μM
AKT3_HUMAN Q9Y243 Serine/threonine-protein Kinase AKT3, Human 179 0.34 Binding ≤ 1μM
AKTS1_HUMAN Q96B36 Proline-rich AKT1 Substrate 1, Human 1500 0.29 Binding ≤ 10μM
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 20 0.38 Binding ≤ 10μM
AKT2_HUMAN P31751 Serine/threonine-protein Kinase AKT2, Human 118 0.35 Binding ≤ 10μM
AKT3_HUMAN Q9Y243 Serine/threonine-protein Kinase AKT3, Human 179 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) 2.32 9.49 -54.42 3 6 1 77 396.902 4 ↓
Mid Mid (pH 6-8) 2.32 9.2 -11.99 2 6 0 75 395.894 4 ↓
Lo Low (pH 4.5-6) 2.32 9.95 -92.62 4 6 2 78 397.91 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2R)-2-amino-3-oxo-3-(4-quinazolin-4-ylpiperazin-1-yl)propyl]benzonitrile 4-[(2R)-2-amino-3-oxo-3-(4-quina…

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Activity (Go SEA)

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 284 0.32 Binding ≤ 10μM
AKT2-2-E Serine/threonine-protein Kinase AKT2 (cluster #2 Of 2), Eukaryotic Eukaryotes 4371 0.26 Binding ≤ 10μM
AKT3-2-E Serine/threonine-protein Kinase AKT3 (cluster #2 Of 2), Eukaryotic Eukaryotes 2718 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 284 0.32 Binding ≤ 1μM
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 284 0.32 Binding ≤ 10μM
AKT2_HUMAN P31751 Serine/threonine-protein Kinase AKT2, Human 4371 0.26 Binding ≤ 10μM
AKT3_HUMAN Q9Y243 Serine/threonine-protein Kinase AKT3, Human 2718 0.27 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.40 9.36 -62.81 3 7 1 101 387.467 4 ↓
Mid Mid (pH 6-8) 1.40 9.08 -15.71 2 7 0 99 386.459 4 ↓
Lo Low (pH 4.5-6) 1.40 9.83 -101.66 4 7 2 102 388.475 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-3-phenyl-1-(4-quinazolin-4-ylpiperazin-1-yl)propan-1-one (2R)-2-amino-3-phenyl-1-(4-quina…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 884 0.31 Binding ≤ 10μM
AKT2-2-E Serine/threonine-protein Kinase AKT2 (cluster #2 Of 2), Eukaryotic Eukaryotes 8362 0.26 Binding ≤ 10μM
AKT3-2-E Serine/threonine-protein Kinase AKT3 (cluster #2 Of 2), Eukaryotic Eukaryotes 8410 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 884 0.31 Binding ≤ 1μM
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 884 0.31 Binding ≤ 10μM
AKT2_HUMAN P31751 Serine/threonine-protein Kinase AKT2, Human 8362 0.26 Binding ≤ 10μM
AKT3_HUMAN Q9Y243 Serine/threonine-protein Kinase AKT3, Human 8410 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) 1.64 8.98 -49.99 3 6 1 77 362.457 4 ↓
Mid Mid (pH 6-8) 1.64 8.68 -10.83 2 6 0 75 361.449 4 ↓
Lo Low (pH 4.5-6) 1.64 9.43 -94.29 4 6 2 78 363.465 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-3-(4-fluorophenyl)-1-(4-quinazolin-4-ylpiperazin-1-yl)propan-1-one (2R)-2-amino-3-(4-fluorophenyl)-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 118 0.35 Binding ≤ 10μM
AKT2-2-E Serine/threonine-protein Kinase AKT2 (cluster #2 Of 2), Eukaryotic Eukaryotes 1288 0.29 Binding ≤ 10μM
AKT3-2-E Serine/threonine-protein Kinase AKT3 (cluster #2 Of 2), Eukaryotic Eukaryotes 1122 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 118 0.35 Binding ≤ 1μM
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 118 0.35 Binding ≤ 10μM
AKT2_HUMAN P31751 Serine/threonine-protein Kinase AKT2, Human 1288 0.29 Binding ≤ 10μM
AKT3_HUMAN Q9Y243 Serine/threonine-protein Kinase AKT3, Human 1122 0.30 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.81 9.04 -55.52 3 6 1 77 380.447 4 ↓
Mid Mid (pH 6-8) 1.81 8.75 -12.82 2 6 0 75 379.439 4 ↓
Lo Low (pH 4.5-6) 1.81 9.48 -101.17 4 6 2 78 381.455 4 ↓

Parameters Provided:

ring.id = 366125
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 = 366125 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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