UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: PI-103 PI-103

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BRAF-1-E Serine/threonine-protein Kinase B-raf (cluster #1 Of 1), Eukaryotic Eukaryotes 2900 0.30 Binding ≤ 10μM
CLK1-2-E Dual Specificty Protein Kinase CLK1 (cluster #2 Of 2), Eukaryotic Eukaryotes 3900 0.29 Binding ≤ 10μM
DAPK1-1-E Death-associated Protein Kinase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2400 0.30 Binding ≤ 10μM
DAPK2-1-E Death-associated Protein Kinase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 2700 0.30 Binding ≤ 10μM
DAPK3-1-E Death-associated Protein Kinase 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 840 0.33 Binding ≤ 10μM
LIMK2-1-E LIM Domain Kinase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 3500 0.29 Binding ≤ 10μM
MRCKA-1-E Serine/threonine-protein Kinase MRCK-A (cluster #1 Of 1), Eukaryotic Eukaryotes 1800 0.31 Binding ≤ 10μM
MYLK-1-E Myosin Light Chain Kinase, Smooth Muscle (cluster #1 Of 1), Eukaryotic Eukaryotes 1500 0.31 Binding ≤ 10μM
P3C2B-1-E Phosphatidylinositol-4-phosphate 3-kinase C2 Domain-containing Beta Polypeptide (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.43 Binding ≤ 10μM
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 2 0.47 Binding ≤ 10μM
PK3CB-1-E PI3-kinase P110-beta Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.46 Binding ≤ 10μM
PK3CG-2-E PI3-kinase P110-gamma Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 250 0.36 Binding ≤ 10μM
RAF1-1-E Serine/threonine-protein Kinase RAF (cluster #1 Of 1), Eukaryotic Eukaryotes 3700 0.29 Binding ≤ 10μM
Z103203-1-O A375 (cluster #1 Of 3), Other Other 330 0.35 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 180 0.36 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 540 0.34 Functional ≤ 10μM
Z81057-1-O HUVEC (Umbilical Vein Endothelial Cells) (cluster #1 Of 4), Other Other 1 0.48 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 540 0.34 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) 2.75 -6.5 -13.05 1 7 0 84 348.362 2 ↓

Analogs

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Popular Name: DNC007444 DNC007444

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KAPCA-1-E CAMP-dependent Protein Kinase Alpha-catalytic Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 3400 0.35 Binding ≤ 10μM
KAPCB-1-E CAMP-dependent Protein Kinase Beta-1 Catalytic Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 3400 0.35 Binding ≤ 10μM
KAPCG-1-E CAMP-dependent Protein Kinase, Gamma Catalytic Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3400 0.35 Binding ≤ 10μM
KCC2A-1-E CaM Kinase II Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 370 0.41 Binding ≤ 10μM
KCC2B-1-E CaM Kinase II Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 370 0.41 Binding ≤ 10μM
KCC2G-1-E CaM Kinase II Gamma (cluster #1 Of 1), Eukaryotic Eukaryotes 370 0.41 Binding ≤ 10μM
MTOR-2-E Serine/threonine-protein Kinase MTOR (cluster #2 Of 3), Eukaryotic Eukaryotes 49 0.47 Binding ≤ 10μM
P3C2B-1-E Phosphatidylinositol-4-phosphate 3-kinase C2 Domain-containing Beta Polypeptide (cluster #1 Of 1), Eukaryotic Eukaryotes 220 0.42 Binding ≤ 10μM
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 3 0.54 Binding ≤ 10μM
PK3CB-2-E PI3-kinase P110-beta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 16 0.50 Binding ≤ 10μM
PK3CG-2-E PI3-kinase P110-gamma Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 660 0.39 Binding ≤ 10μM
Z103203-1-O A375 (cluster #1 Of 3), Other Other 580 0.40 Functional ≤ 10μM
Z81034-1-O A2780 (Ovarian Carcinoma Cells) (cluster #1 Of 10), Other Other 270 0.42 Functional ≤ 10μM
Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other Other 1300 0.37 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) 2.98 4.03 -14.97 1 5 0 58 313.382 2 ↓
Lo Low (pH 4.5-6) 2.98 4.35 -28.48 2 5 1 60 314.39 2 ↓

Analogs

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Popular Name: PIK-75 PIK-75

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
P3C2B-1-E Phosphatidylinositol-4-phosphate 3-kinase C2 Domain-containing Beta Polypeptide (cluster #1 Of 1), Eukaryotic Eukaryotes 100 0.36 Binding ≤ 10μM
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 8 0.42 Binding ≤ 10μM
PK3CB-2-E PI3-kinase P110-beta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 850 0.31 Binding ≤ 10μM
PK3CD-2-E PI3-kinase P110-delta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 910 0.31 Binding ≤ 10μM
PK3CG-2-E PI3-kinase P110-gamma Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 40 0.38 Binding ≤ 10μM
Z103203-1-O A375 (cluster #1 Of 3), Other Other 58 0.38 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 39 0.38 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 69 0.37 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 51 0.38 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) 3.38 8.06 -19.95 0 9 0 113 452.29 5 ↓

Analogs

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Popular Name: LY294002 LY294002

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GSK3B-7-E Glycogen Synthase Kinase-3 Beta (cluster #7 Of 7), Eukaryotic Eukaryotes 8100 0.31 Binding ≤ 10μM
MTOR-1-E Serine/threonine-protein Kinase MTOR (cluster #1 Of 3), Eukaryotic Eukaryotes 5000 0.32 Binding ≤ 10μM
P3C2B-1-E Phosphatidylinositol-4-phosphate 3-kinase C2 Domain-containing Beta Polypeptide (cluster #1 Of 1), Eukaryotic Eukaryotes 2100 0.35 Binding ≤ 10μM
P85A-2-E PI3-kinase P85-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 1400 0.36 Binding ≤ 10μM
PIM1-1-E Serine/threonine-protein Kinase PIM1 (cluster #1 Of 1), Eukaryotic Eukaryotes 820 0.37 Binding ≤ 10μM
PIM3-1-E Serine/threonine-protein Kinase PIM3 (cluster #1 Of 1), Eukaryotic Eukaryotes 1400 0.36 Binding ≤ 10μM
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 500 0.38 Binding ≤ 10μM
PK3CB-1-E PI3-kinase P110-beta Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 900 0.37 Binding ≤ 10μM
PK3CD-1-E PI3-kinase P110-delta Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 500 0.38 Binding ≤ 10μM
PK3CG-1-E PI3-kinase P110-gamma Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 7260 0.31 Binding ≤ 10μM
PLK1-1-E Serine/threonine-protein Kinase PLK1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2100 0.35 Binding ≤ 10μM
PLK3-1-E Serine/threonine-protein Kinase PLK3 (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 0.34 Binding ≤ 10μM
PRKDC-1-E DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 6000 0.32 Binding ≤ 10μM
Z103203-1-O A375 (cluster #1 Of 3), Other Other 8400 0.31 Functional ≤ 10μM
Z80156-12-O HL-60 (Promyeloblast Leukemia Cells) (cluster #12 Of 12), Other Other 9940 0.30 Functional ≤ 10μM
Z80418-2-O RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #2 Of 9), Other Other 10000 0.30 Functional ≤ 10μM
Z80548-3-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #3 Of 5), Other Other 1650 0.35 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 8400 0.31 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) 0.05 6.42 -28.01 1 4 1 46 308.357 1 ↓
Hi High (pH 8-9.5) 1.71 5.27 -99.28 7 7 2 113 408.481 4 ↓
Mid Mid (pH 6-8) 3.64 8.22 -10.99 0 4 0 43 307.349 2 ↓

Analogs

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Popular Name: NU7026 NU7026

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MTOR-1-E Serine/threonine-protein Kinase MTOR (cluster #1 Of 3), Eukaryotic Eukaryotes 6400 0.35 Binding ≤ 10μM
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 6000 0.35 Binding ≤ 10μM
PK3CB-1-E PI3-kinase P110-beta Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 6000 0.35 Binding ≤ 10μM
PK3CD-1-E PI3-kinase P110-delta Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 6000 0.35 Binding ≤ 10μM
PK3CG-1-E PI3-kinase P110-gamma Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 6000 0.35 Binding ≤ 10μM
PRKDC-1-E DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 300 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) -0.54 5.06 -28.1 1 4 1 46 282.319 0 ↓
Mid Mid (pH 6-8) 3.05 6.85 -11.71 0 4 0 43 281.311 1 ↓

Analogs

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Popular Name: KU0063794 KU0063794

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MTOR-2-E Serine/threonine-protein Kinase MTOR (cluster #2 Of 3), Eukaryotic Eukaryotes 3 0.35 Binding ≤ 10μM
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 8900 0.21 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) 3.46 9.22 -17.45 1 9 0 93 465.554 5 ↓

Analogs

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Popular Name: PP121 PP121

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ABL1-1-E Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.51 Binding ≤ 10μM
BCR-1-E Breakpoint Cluster Region Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 18 0.45 Binding ≤ 10μM
EGFR-1-E Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 4), Eukaryotic Eukaryotes 260 0.38 Binding ≤ 10μM
EPHB4-1-E Ephrin Type-B Receptor 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 190 0.39 Binding ≤ 10μM
HCK-1-E Tyrosine-protein Kinase HCK (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.47 Binding ≤ 10μM
MTOR-2-E Serine/threonine-protein Kinase MTOR (cluster #2 Of 3), Eukaryotic Eukaryotes 10 0.47 Binding ≤ 10μM
PI4KB-1-E PI4-kinase Beta Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 60 0.42 Binding ≤ 10μM
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 52 0.42 Binding ≤ 10μM
PK3CB-2-E PI3-kinase P110-beta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 1400 0.34 Binding ≤ 10μM
PK3CD-2-E PI3-kinase P110-delta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 150 0.40 Binding ≤ 10μM
PK3CG-2-E PI3-kinase P110-gamma Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 1100 0.35 Binding ≤ 10μM
PRKDC-1-E DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 60 0.42 Binding ≤ 10μM
RET-1-E Tyrosine-protein Kinase Receptor RET (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.53 Binding ≤ 10μM
SRC-1-E Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic Eukaryotes 14 0.46 Binding ≤ 10μM
VGFR2-1-E Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 41 0.43 Binding ≤ 10μM
Z81057-4-O HUVEC (Umbilical Vein Endothelial Cells) (cluster #4 Of 4), Other Other 0 0.00 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) 2.24 8.08 -10.14 3 7 0 98 319.372 2 ↓
Lo Low (pH 4.5-6) 2.24 8.38 -34.95 4 7 1 100 320.38 2 ↓
Lo Low (pH 4.5-6) 2.24 4 -34.3 4 7 1 100 320.38 2 ↓

Analogs

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Popular Name: GNE-493 GNE-493

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KSYK-1-E Tyrosine-protein Kinase SYK (cluster #1 Of 2), Eukaryotic Eukaryotes 371 0.35 Binding ≤ 10μM
M3K9-1-E Mitogen-activated Protein Kinase Kinase Kinase 9 (cluster #1 Of 1), Eukaryotic Eukaryotes 591 0.34 Binding ≤ 10μM
MTOR-2-E Serine/threonine-protein Kinase MTOR (cluster #2 Of 3), Eukaryotic Eukaryotes 30 0.41 Binding ≤ 10μM
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 3 0.46 Binding ≤ 10μM
PK3CB-2-E PI3-kinase P110-beta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 12 0.43 Binding ≤ 10μM
PK3CD-2-E PI3-kinase P110-delta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 16 0.42 Binding ≤ 10μM
PK3CG-2-E PI3-kinase P110-gamma Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 16 0.42 Binding ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 330 0.35 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) 1.90 4.2 -10.3 3 8 0 110 372.454 3 ↓
Lo Low (pH 4.5-6) 1.90 4.55 -27.71 4 8 1 112 373.462 3 ↓

Analogs

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Popular Name: GNE-490 GNE-490

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MTOR-2-E Serine/threonine-protein Kinase MTOR (cluster #2 Of 3), Eukaryotic Eukaryotes 750 0.32 Binding ≤ 10μM
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 4 0.44 Binding ≤ 10μM
PK3CB-2-E PI3-kinase P110-beta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 25 0.39 Binding ≤ 10μM
PK3CD-2-E PI3-kinase P110-delta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 5 0.43 Binding ≤ 10μM
PK3CG-2-E PI3-kinase P110-gamma Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 15 0.41 Binding ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 0 0.00 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) 2.12 4.54 -10.38 3 8 0 110 386.481 3 ↓
Lo Low (pH 4.5-6) 2.12 5.53 -26.57 4 8 1 112 387.489 3 ↓

Analogs

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Popular Name: 5-(7-methyl-6-((4-(methylsulfonyl)piperazin-1-yl)methyl)-4-morpholinothieno[3,2-d]pyrimidin-2-yl)pyrimidin-2-amine 5-(7-methyl-6-((4-(methylsulfony…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MTOR-2-E Serine/threonine-protein Kinase MTOR (cluster #2 Of 3), Eukaryotic Eukaryotes 21 0.32 Binding ≤ 10μM
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 4 0.35 Binding ≤ 10μM
PK3CB-2-E PI3-kinase P110-beta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 86 0.29 Binding ≤ 10μM
PK3CD-2-E PI3-kinase P110-delta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 6 0.34 Binding ≤ 10μM
PK3CG-2-E PI3-kinase P110-gamma Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 15 0.32 Binding ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 174 0.28 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) 1.20 3.9 -17 2 11 0 131 504.642 5 ↓
Mid Mid (pH 6-8) 1.20 6.11 -58.96 3 11 1 132 505.65 5 ↓
Lo Low (pH 4.5-6) 1.20 4.24 -35.5 3 11 1 132 505.65 5 ↓

Analogs

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Popular Name: CAY10626 CAY10626

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MTOR-2-E Serine/threonine-protein Kinase MTOR (cluster #2 Of 3), Eukaryotic Eukaryotes 1 0.28 Binding ≤ 10μM
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 1 0.28 Binding ≤ 10μM
Z80240-1-O MDA-MB-361 (cluster #1 Of 1), Other Other 3 0.27 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 13 0.25 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) 3.94 14.07 -51.7 3 11 1 109 625.676 10 ↓

Analogs

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Popular Name: [3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-(4-fluorophenyl)sulfonyl-azanide [3-(3,5-dimethoxyanilino)quinoxa…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 400 0.28 Binding ≤ 10μM
PK3CB-2-E PI3-kinase P110-beta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.22 Binding ≤ 10μM
PK3CD-2-E PI3-kinase P110-delta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 90 0.31 Binding ≤ 10μM
PK3CG-2-E PI3-kinase P110-gamma Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 10000 0.22 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) 2.08 5.67 -58.98 0 8 -1 105 453.475 6 ↓
Ref Reference (pH 7) 4.94 6.79 -50.07 1 8 -1 105 453.475 7 ↓
Mid Mid (pH 6-8) 4.94 7.33 -15.42 2 8 0 102 454.483 7 ↓

Analogs

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Popular Name: 3-(1,3-benzodioxol-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine 3-(1,3-benzodioxol-5-yl)-1H-pyra…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 4900 0.39 Binding ≤ 10μM
PK3CD-2-E PI3-kinase P110-delta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 7400 0.38 Binding ≤ 10μM
PK3CG-2-E PI3-kinase P110-gamma Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 4000 0.40 Binding ≤ 10μM
PRKDC-1-E DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 880 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) 1.19 3.42 -9.5 3 7 0 99 255.237 1 ↓

Analogs

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Popular Name: 1H-Pyrazolo[3,4-d]pyrimidin-4-amine, 3-phenyl- 1H-Pyrazolo[3,4-d]pyrimidin-4-am…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 8600 0.44 Binding ≤ 10μM
PRKDC-1-E DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 1600 0.51 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.30 4.76 -7.8 3 5 0 80 211.228 1 ↓
Ref Reference (pH 7) 1.30 4.79 -11.82 3 5 0 80 211.228 1 ↓

Analogs

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Popular Name: PP487 PP487

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ABL1-1-E Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic Eukaryotes 21 0.51 Binding ≤ 10μM
EGFR-1-E Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 4), Eukaryotic Eukaryotes 550 0.42 Binding ≤ 10μM
EPHB4-1-E Ephrin Type-B Receptor 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 220 0.44 Binding ≤ 10μM
HCK-1-E Tyrosine-protein Kinase HCK (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.56 Binding ≤ 10μM
MTOR-2-E Serine/threonine-protein Kinase MTOR (cluster #2 Of 3), Eukaryotic Eukaryotes 72 0.48 Binding ≤ 10μM
PI4KB-1-E PI4-kinase Beta Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 17 0.52 Binding ≤ 10μM
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 46 0.49 Binding ≤ 10μM
PK3CB-2-E PI3-kinase P110-beta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 240 0.44 Binding ≤ 10μM
PK3CD-2-E PI3-kinase P110-delta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 27 0.50 Binding ≤ 10μM
PK3CG-2-E PI3-kinase P110-gamma Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 100 0.47 Binding ≤ 10μM
PRKDC-1-E DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 17 0.52 Binding ≤ 10μM
SRC-1-E Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic Eukaryotes 10 0.53 Binding ≤ 10μM
VGFR2-1-E Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 55 0.48 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.62 5.36 -8.75 3 6 0 90 348.204 2 ↓
Hi High (pH 8-9.5) 2.62 6.12 -43.42 2 6 -1 93 347.196 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: PP242 PP242

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ABL1-1-E Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic Eukaryotes 410 0.39 Binding ≤ 10μM
EGFR-1-E Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 4), Eukaryotic Eukaryotes 4400 0.33 Binding ≤ 10μM
EPHB4-1-E Ephrin Type-B Receptor 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 3400 0.33 Binding ≤ 10μM
HCK-1-E Tyrosine-protein Kinase HCK (cluster #1 Of 1), Eukaryotic Eukaryotes 1200 0.36 Binding ≤ 10μM
MTOR-2-E Serine/threonine-protein Kinase MTOR (cluster #2 Of 3), Eukaryotic Eukaryotes 8 0.49 Binding ≤ 10μM
PI4KB-1-E PI4-kinase Beta Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 408 0.39 Binding ≤ 10μM
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 2000 0.35 Binding ≤ 10μM
PK3CB-2-E PI3-kinase P110-beta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 2200 0.34 Binding ≤ 10μM
PK3CD-2-E PI3-kinase P110-delta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 100 0.43 Binding ≤ 10μM
PK3CG-2-E PI3-kinase P110-gamma Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 1300 0.36 Binding ≤ 10μM
PRKDC-1-E DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 410 0.39 Binding ≤ 10μM
SRC-1-E Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic Eukaryotes 1400 0.36 Binding ≤ 10μM
VGFR2-1-E Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 1500 0.35 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.70 5.11 -9.67 4 7 0 106 308.345 2 ↓
Ref Reference (pH 7) 2.19 6.1 -14.78 6 7 0 108 310.361 1 ↓
Mid Mid (pH 6-8) 2.19 5.6 -10.5 5 7 0 107 309.353 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: PIK-294 PIK-294

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 9600 0.19 Binding ≤ 10μM
PK3CB-2-E PI3-kinase P110-beta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 670 0.23 Binding ≤ 10μM
PK3CD-2-E PI3-kinase P110-delta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 3 0.32 Binding ≤ 10μM
PK3CG-2-E PI3-kinase P110-gamma Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 200 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) 3.96 12.16 -17.33 3 9 0 125 489.539 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: PP30 PP30

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ABL1-1-E Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic Eukaryotes 3200 0.28 Binding ≤ 10μM
EGFR-1-E Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 4), Eukaryotic Eukaryotes 579 0.32 Binding ≤ 10μM
EPHB4-1-E Ephrin Type-B Receptor 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 2910 0.29 Binding ≤ 10μM
HCK-1-E Tyrosine-protein Kinase HCK (cluster #1 Of 1), Eukaryotic Eukaryotes 2400 0.29 Binding ≤ 10μM
MTOR-2-E Serine/threonine-protein Kinase MTOR (cluster #2 Of 3), Eukaryotic Eukaryotes 80 0.37 Binding ≤ 10μM
PI4KB-1-E PI4-kinase Beta Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 5700 0.27 Binding ≤ 10μM
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 3000 0.29 Binding ≤ 10μM
PK3CB-2-E PI3-kinase P110-beta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 5800 0.27 Binding ≤ 10μM
PK3CD-2-E PI3-kinase P110-delta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 680 0.32 Binding ≤ 10μM
PK3CG-2-E PI3-kinase P110-gamma Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 990 0.31 Binding ≤ 10μM
PRKDC-1-E DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 339 0.34 Binding ≤ 10μM
SRC-1-E Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic Eukaryotes 3200 0.28 Binding ≤ 10μM
VGFR2-1-E Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 1680 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) 1.57 7.35 -20.22 3 8 0 111 381.465 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Torin 1 Torin 1

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MRCKA-1-E Serine/threonine-protein Kinase MRCK-A (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.16 Binding ≤ 10μM
MTOR-2-E Serine/threonine-protein Kinase MTOR (cluster #2 Of 3), Eukaryotic Eukaryotes 2 0.27 Binding ≤ 10μM
P3C2A-1-E Phosphatidylinositol-4-phosphate 3-kinase C2 Domain-containing Subunit Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 176 0.21 Binding ≤ 10μM
P3C2B-1-E Phosphatidylinositol-4-phosphate 3-kinase C2 Domain-containing Beta Polypeptide (cluster #1 Of 1), Eukaryotic Eukaryotes 549 0.19 Binding ≤ 10μM
P85A-2-E PI3-kinase P85-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 564 0.19 Binding ≤ 10μM
PI4KB-1-E PI4-kinase Beta Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 6680 0.16 Binding ≤ 10μM
PK3C3-1-E Phosphatidylinositol 3-kinase Catalytic Subunit Type 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 533 0.20 Binding ≤ 10μM
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 250 0.21 Binding ≤ 10μM
PK3CD-2-E PI3-kinase P110-delta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 564 0.19 Binding ≤ 10μM
PK3CG-2-E PI3-kinase P110-gamma Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 171 0.21 Binding ≤ 10μM
PRKDC-1-E DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 6 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) 6.83 15.43 -21.37 0 7 0 71 607.636 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-methoxyphenyl)-1-methyl-6-morpholino-pyrazolo[4,5-e]pyrimidin-4-amine N-(3-methoxyphenyl)-1-methyl-6-m…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 162 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) 3.04 7.05 -10.45 1 8 0 77 340.387 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-(3-methoxyphenyl)-1-methyl-pyrazolo[4,5-e]pyrimidin-4-amine 6-[(2S,6R)-2,6-dimethylmorpholin…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 370 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) 3.77 10.29 -10.55 1 8 0 77 368.441 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-N-(3-methoxyphenyl)-1-methyl-pyrazolo[4,5-e]pyrimidin-4-amine 6-[(2S,6S)-2,6-dimethylmorpholin…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 370 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) 3.77 8.77 -11.25 1 8 0 77 368.441 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-(3-methoxyphenyl)-1-methyl-pyrazolo[4,5-e]pyrimidin-4-amine 6-[(2R,6R)-2,6-dimethylmorpholin…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 370 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) 3.77 8.77 -11.31 1 8 0 77 368.441 4 ↓

Analogs

21873688
21873688

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-methoxyphenyl)-9-methyl-3-(1-piperidyl)-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-5-ami N-(3-methoxyphenyl)-9-methyl-3-(…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 359 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) 4.10 -1.71 -10.01 1 7 0 68 338.415 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[6-[6-Chloro-5-[[(4-fluorophenyl)sulfonyl]amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide N-[6-[6-Chloro-5-[[(4-fluorophen…

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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 0.37 Binding ≤ 10μM
MTOR-2-E Serine/threonine-protein Kinase MTOR (cluster #2 Of 3), Eukaryotic Eukaryotes 2 0.39 Binding ≤ 10μM
PK3C3-1-E Phosphatidylinositol 3-kinase Catalytic Subunit Type 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 31 0.34 Binding ≤ 10μM
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 1 0.41 Binding ≤ 10μM
PK3CB-2-E PI3-kinase P110-beta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 2 0.39 Binding ≤ 10μM
PK3CD-2-E PI3-kinase P110-delta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 1 0.41 Binding ≤ 10μM
PK3CG-2-E PI3-kinase P110-gamma Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 5 0.37 Binding ≤ 10μM
PRKDC-1-E DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.38 Binding ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 47 0.33 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) 4.29 6.65 -50.42 1 7 -1 103 475.934 5 ↓
Lo Low (pH 4.5-6) 4.29 6.66 -19.89 2 7 0 101 476.942 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(6-(6-methoxypyridin-3-ylamino)-2-morpholinopyrimidin-4-yl)pyrimidin-2-amine 5-(6-(6-methoxypyridin-3-ylamino…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MTOR-2-E Serine/threonine-protein Kinase MTOR (cluster #2 Of 3), Eukaryotic Eukaryotes 4000 0.27 Binding ≤ 10μM
PI4KB-1-E PI4-kinase Beta Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 5000 0.27 Binding ≤ 10μM
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 90 0.35 Binding ≤ 10μM
PK3CB-2-E PI3-kinase P110-beta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 92 0.35 Binding ≤ 10μM
PK3CD-2-E PI3-kinase P110-delta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 20 0.38 Binding ≤ 10μM
PK3CG-2-E PI3-kinase P110-gamma Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 9 0.40 Binding ≤ 10μM
Z81034-1-O A2780 (Ovarian Carcinoma Cells) (cluster #1 Of 10), Other Other 730 0.31 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) 2.18 6.37 -11.32 3 10 0 124 380.412 5 ↓
Mid Mid (pH 6-8) 2.18 6.63 -36.84 4 10 1 125 381.42 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: CH5132799 CH5132799

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MTOR-2-E Serine/threonine-protein Kinase MTOR (cluster #2 Of 3), Eukaryotic Eukaryotes 1600 0.31 Binding ≤ 10μM
P3C2B-1-E Phosphatidylinositol-4-phosphate 3-kinase C2 Domain-containing Beta Polypeptide (cluster #1 Of 1), Eukaryotic Eukaryotes 5300 0.28 Binding ≤ 10μM
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 14 0.42 Binding ≤ 10μM
PK3CB-2-E PI3-kinase P110-beta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 120 0.37 Binding ≤ 10μM
PK3CD-2-E PI3-kinase P110-delta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 500 0.34 Binding ≤ 10μM
PK3CG-2-E PI3-kinase P110-gamma Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 36 0.40 Binding ≤ 10μM
Z80493-1-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #1 Of 6), Other Other 120 0.37 Functional ≤ 10μM
Z80712-2-O T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other Other 56 0.39 Functional ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 200 0.36 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) 0.30 5.16 -16.72 2 10 0 127 377.43 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: HS-173 HS-173

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 1 0.42 Binding ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 7800 0.24 Functional ≤ 10μM
Z80475-1-O SK-BR-3 (Breast Adenocarcinoma) (cluster #1 Of 3), Other Other 1500 0.27 Functional ≤ 10μM
Z80712-2-O T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other Other 600 0.29 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) 3.34 8.26 -46.51 0 8 -1 105 421.458 7 ↓
Lo Low (pH 4.5-6) 3.34 8.25 -16.49 1 8 0 103 422.466 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: TORIN 2 TORIN 2

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MTOR-2-E Serine/threonine-protein Kinase MTOR (cluster #2 Of 3), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
P3C2A-1-E Phosphatidylinositol-4-phosphate 3-kinase C2 Domain-containing Subunit Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 28 0.33 Binding ≤ 10μM
P3C2B-1-E Phosphatidylinositol-4-phosphate 3-kinase C2 Domain-containing Beta Polypeptide (cluster #1 Of 1), Eukaryotic Eukaryotes 25 0.33 Binding ≤ 10μM
P85A-2-E PI3-kinase P85-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 5 0.36 Binding ≤ 10μM
PI4KB-1-E PI4-kinase Beta Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 18 0.34 Binding ≤ 10μM
PK3C3-1-E Phosphatidylinositol 3-kinase Catalytic Subunit Type 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 9 0.35 Binding ≤ 10μM
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 5 0.36 Binding ≤ 10μM
PK3CD-2-E PI3-kinase P110-delta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 18 0.34 Binding ≤ 10μM
PK3CG-2-E PI3-kinase P110-gamma Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 6 0.36 Binding ≤ 10μM
PRKDC-1-E DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 1 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) 5.29 9.49 -15.63 2 5 0 74 432.405 3 ↓
Mid Mid (pH 6-8) 5.29 10.02 -48.2 3 5 1 75 433.413 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 9-(6-amino-3-pyridyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one 9-(6-amino-3-pyridyl)-1-[4-fluor…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MTOR-2-E Serine/threonine-protein Kinase MTOR (cluster #2 Of 3), Eukaryotic Eukaryotes 1 0.38 Binding ≤ 10μM
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 250 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) 5.41 9.56 -15.45 2 5 0 74 450.395 3 ↓
Mid Mid (pH 6-8) 5.41 9.89 -44.58 3 5 1 75 451.403 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[6-[6-Chloro-5-[[(4-methoxyphenyl)sulfonyl]amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide N-[6-[6-Chloro-5-[[(4-methoxyphe…

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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 5 0.36 Binding ≤ 10μM
MTOR-2-E Serine/threonine-protein Kinase MTOR (cluster #2 Of 3), Eukaryotic Eukaryotes 2 0.38 Binding ≤ 10μM
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 1 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) 4.18 5.88 -54.66 1 8 -1 112 487.97 6 ↓
Lo Low (pH 4.5-6) 4.18 5.88 -20.98 2 8 0 110 488.978 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-fluorophenyl)-N-methyl-BLAHcarboxamide N-(4-fluorophenyl)-N-methyl-BLAH…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 1000 0.35 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.82 1.02 -10.94 0 3 0 29 339.391 2 ↓

Analogs

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Popular Name: N-methyl-N-(o-tolyl)BLAHcarboxamide N-methyl-N-(o-tolyl)BLAHcarboxamide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 699 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) 5.06 1.86 -10.6 0 3 0 29 335.428 2 ↓

Analogs

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Popular Name: N-(2-chlorophenyl)-N-methyl-BLAHcarboxamide N-(2-chlorophenyl)-N-methyl-BLAH…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 108 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) 5.29 1.14 -11.82 0 3 0 29 355.846 2 ↓

Analogs

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Popular Name: NU 7441 NU 7441

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MTOR-1-E Serine/threonine-protein Kinase MTOR (cluster #1 Of 3), Eukaryotic Eukaryotes 1700 0.27 Binding ≤ 10μM
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 5000 0.25 Binding ≤ 10μM
PRKDC-1-E DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 30 0.35 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.86 -2.34 -13.75 0 4 0 42 413.498 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: TG100-115 TG100-115

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 1300 0.32 Binding ≤ 10μM
PK3CB-2-E PI3-kinase P110-beta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 1200 0.32 Binding ≤ 10μM
PK3CD-2-E PI3-kinase P110-delta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 235 0.36 Binding ≤ 10μM
PK3CG-2-E PI3-kinase P110-gamma Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 83 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) 1.88 1.23 -14.92 6 8 0 144 346.35 2 ↓
Mid Mid (pH 6-8) 1.88 1.54 -29.37 7 8 1 145 347.358 2 ↓
Mid Mid (pH 6-8) 1.88 -2.55 -35.17 7 8 1 145 347.358 2 ↓

Analogs

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Popular Name: NVP-BBD130 NVP-BBD130

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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 33 0.31 Binding ≤ 10μM
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 72 0.29 Binding ≤ 10μM
PK3CB-2-E PI3-kinase P110-beta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 2336 0.23 Binding ≤ 10μM
PK3CD-2-E PI3-kinase P110-delta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 201 0.28 Binding ≤ 10μM
PK3CG-2-E PI3-kinase P110-gamma Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 382 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) 4.02 14.27 -19.66 0 6 0 77 443.51 2 ↓

Analogs

14975141
14975141

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Popular Name: 17?-hydroxy Wortmannin 17?-hydroxy Wortmannin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MTOR-2-E Serine/threonine-protein Kinase MTOR (cluster #2 Of 3), Eukaryotic Eukaryotes 193 0.30 Binding ≤ 10μM
P85B-2-E PI3-kinase P85-beta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 1 0.41 Binding ≤ 10μM
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 1 0.41 Binding ≤ 10μM
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 3 0.38 Binding ≤ 10μM
PK3CB-2-E PI3-kinase P110-beta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 1 0.41 Binding ≤ 10μM
PK3CB-2-E PI3-kinase P110-beta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 1 0.41 Binding ≤ 10μM
PK3CD-2-E PI3-kinase P110-delta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 1 0.41 Binding ≤ 10μM
PK3CD-2-E PI3-kinase P110-delta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 1 0.41 Binding ≤ 10μM
PK3CG-3-E PI3-kinase P110-gamma Subunit (cluster #3 Of 3), Eukaryotic Eukaryotes 1 0.41 Binding ≤ 10μM
PK3CG-3-E PI3-kinase P110-gamma Subunit (cluster #3 Of 3), Eukaryotic Eukaryotes 1 0.41 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 10 0.36 Functional ≤ 10μM
Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other Other 1464 0.26 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) 2.02 1.2 -13.15 1 8 0 112 430.453 4 ↓

Analogs

3935700
3935700

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Popular Name: 17?-hydroxy Wortmannin 17?-hydroxy Wortmannin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
P85B-2-E PI3-kinase P85-beta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 1 0.41 Binding ≤ 10μM
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 1 0.41 Binding ≤ 10μM
PK3CB-2-E PI3-kinase P110-beta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 1 0.41 Binding ≤ 10μM
PK3CD-2-E PI3-kinase P110-delta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 1 0.41 Binding ≤ 10μM
PK3CG-3-E PI3-kinase P110-gamma Subunit (cluster #3 Of 3), Eukaryotic Eukaryotes 1 0.41 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 10 0.36 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) 2.02 6.74 -13.73 1 8 0 112 430.453 4 ↓

Analogs

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Popular Name: AS-252424 AS-252424

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CSK21-1-E Casein Kinase II Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 20 0.51 Binding ≤ 10μM
CSK22-1-E Casein Kinase II Alpha (prime) (cluster #1 Of 2), Eukaryotic Eukaryotes 20 0.51 Binding ≤ 10μM
CSK2B-1-E Casein Kinase II Beta (cluster #1 Of 3), Eukaryotic Eukaryotes 20 0.51 Binding ≤ 10μM
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 940 0.40 Binding ≤ 10μM
PK3CG-2-E PI3-kinase P110-gamma Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 30 0.50 Binding ≤ 10μM
Z80418-2-O RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #2 Of 9), Other Other 230 0.44 Functional ≤ 10μM
Z80548-1-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #1 Of 5), Other Other 4730 0.36 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) 2.53 2.64 -10.51 2 5 0 83 305.286 2 ↓

Analogs

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Popular Name: 4-pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-ylmorpholine 4-pyrido[3',2':4,5]thieno[3,2-d]…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 1400 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) 1.78 -4.74 -9.03 0 5 0 51 272.333 1 ↓

Analogs

3995884
3995884

Draw Identity 99% 90% 80% 70%

Popular Name: Wortmannin Wortmannin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MTOR-2-E Serine/threonine-protein Kinase MTOR (cluster #2 Of 3), Eukaryotic Eukaryotes 40 0.33 Binding ≤ 10μM
MYLK-1-E Myosin Light Chain Kinase, Smooth Muscle (cluster #1 Of 1), Eukaryotic Eukaryotes 5000 0.24 Binding ≤ 10μM
P85A-2-E PI3-kinase P85-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 1 0.41 Binding ≤ 10μM
P85B-2-E PI3-kinase P85-beta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 5 0.37 Binding ≤ 10μM
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 5 0.37 Binding ≤ 10μM
PK3CB-2-E PI3-kinase P110-beta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 5 0.37 Binding ≤ 10μM
PK3CD-2-E PI3-kinase P110-delta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 9 0.36 Binding ≤ 10μM
PK3CG-3-E PI3-kinase P110-gamma Subunit (cluster #3 Of 3), Eukaryotic Eukaryotes 89 0.32 Binding ≤ 10μM
PLK1-1-E Serine/threonine-protein Kinase PLK1 (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.37 Binding ≤ 10μM
PLK3-1-E Serine/threonine-protein Kinase PLK3 (cluster #1 Of 1), Eukaryotic Eukaryotes 49 0.33 Binding ≤ 10μM
PRKDC-1-E DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 120 0.31 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 10000 0.23 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 98 0.32 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) 1.84 8.68 -13.81 0 8 0 109 428.437 4 ↓

Analogs

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Popular Name: 2-(6-Bromo-2H-benzo[b][1,4]oxazin-4(3H)-yl)-6,6-dimethyl-6,7-dihydrothiazolo[5,4-c]pyridin-4(5H)-one 2-(6-Bromo-2H-benzo[b][1,4]oxazi…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 1108 0.36 Binding ≤ 10μM
PK3CB-1-E PI3-kinase P110-beta Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 1625 0.35 Binding ≤ 10μM
PK3CD-1-E PI3-kinase P110-delta Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 153 0.41 Binding ≤ 10μM
PK3CG-3-E PI3-kinase P110-gamma Subunit (cluster #3 Of 3), Eukaryotic Eukaryotes 321 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) 3.97 6.88 -11.9 1 5 0 54 394.294 1 ↓

Analogs

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Popular Name: 2-morpholino-5,6-dihydro-4H-1,3-benzothiazol-7-one 2-morpholino-5,6-dihydro-4H-1,3-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 8063 0.45 Binding ≤ 10μM
PK3CB-1-E PI3-kinase P110-beta Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3581 0.48 Binding ≤ 10μM
PK3CD-1-E PI3-kinase P110-delta Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3887 0.47 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 3.29 -9.97 0 4 0 42 238.312 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5,5-dimethyl-2-morpholin-4-yl-5,6-dihydro-1,3-benzothiazol-7(4H)-one 5,5-dimethyl-2-morpholin-4-yl-5,…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 975 0.47 Binding ≤ 10μM
PK3CB-1-E PI3-kinase P110-beta Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 693 0.48 Binding ≤ 10μM
PK3CD-1-E PI3-kinase P110-delta Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 701 0.48 Binding ≤ 10μM
PK3CG-3-E PI3-kinase P110-gamma Subunit (cluster #3 Of 3), Eukaryotic Eukaryotes 3453 0.42 Binding ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 5473 0.41 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) 2.41 -3.28 -9.3 0 4 0 42 266.366 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Quercetin Quercetin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AMPC-2-B Beta-lactamase (cluster #2 Of 6), Bacterial Bacteria 4000 0.34 Binding ≤ 10μM
AMPH-2-B Penicillin-binding Protein AmpH (cluster #2 Of 2), Bacterial Bacteria 4000 0.34 Binding ≤ 10μM
MDH-1-B Malate Dehydrogenase (cluster #1 Of 1), Bacterial Bacteria 6000 0.33 Binding ≤ 10μM
NANH-1-B Sialidase (cluster #1 Of 1), Bacterial Bacteria 9800 0.32 Binding ≤ 10μM
5NTD-1-E 5'-nucleotidase (cluster #1 Of 1), Eukaryotic Eukaryotes 45 0.47 Binding ≤ 10μM
AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 2470 0.36 Binding ≤ 10μM
AA2AR-3-E Adenosine A2a Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 6990 0.33 Binding ≤ 10μM
ABCG2-1-E ATP-binding Cassette Sub-family G Member 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 7600 0.33 Binding ≤ 10μM
AK1A1-1-E Aldehyde Reductase (cluster #1 Of 1), Eukaryotic Eukaryotes 2320 0.36 Binding ≤ 10μM
AK1CL-1-E Aldo-keto Reductase Family 1 Member C21 (cluster #1 Of 1), Eukaryotic Eukaryotes 6900 0.33 Binding ≤ 10μM
ALDR-1-E Aldose Reductase (cluster #1 Of 5), Eukaryotic Eukaryotes 2850 0.35 Binding ≤ 10μM
AOFA-4-E Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic Eukaryotes 10 0.51 Binding ≤ 10μM
CAH1-12-E Carbonic Anhydrase I (cluster #12 Of 12), Eukaryotic Eukaryotes 2680 0.35 Binding ≤ 10μM
CAH12-2-E Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic Eukaryotes 9390 0.32 Binding ≤ 10μM
CAH13-1-E Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic Eukaryotes 9030 0.32 Binding ≤ 10μM
CAH14-4-E Carbonic Anhydrase XIV (cluster #4 Of 8), Eukaryotic Eukaryotes 5410 0.34 Binding ≤ 10μM
CAH2-15-E Carbonic Anhydrase II (cluster #15 Of 15), Eukaryotic Eukaryotes 2540 0.36 Binding ≤ 10μM
CAH3-6-E Carbonic Anhydrase III (cluster #6 Of 6), Eukaryotic Eukaryotes 8100 0.32 Binding ≤ 10μM
CAH4-14-E Carbonic Anhydrase IV (cluster #14 Of 16), Eukaryotic Eukaryotes 7890 0.32 Binding ≤ 10μM
CAH5A-6-E Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic Eukaryotes 6810 0.33 Binding ≤ 10μM
CAH6-8-E Carbonic Anhydrase VI (cluster #8 Of 8), Eukaryotic Eukaryotes 6170 0.33 Binding ≤ 10μM
CAH7-8-E Carbonic Anhydrase VII (cluster #8 Of 8), Eukaryotic Eukaryotes 4840 0.34 Binding ≤ 10μM
CAH9-11-E Carbonic Anhydrase IX (cluster #11 Of 11), Eukaryotic Eukaryotes 7000 0.33 Binding ≤ 10μM
CDK1-1-E Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 450 0.40 Binding ≤ 10μM
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 12 0.50 Binding ≤ 10μM
CP1B1-1-E Cytochrome P450 1B1 (cluster #1 Of 1), Eukaryotic Eukaryotes 77 0.45 Binding ≤ 10μM
CSK21-2-E Casein Kinase II Alpha (cluster #2 Of 3), Eukaryotic Eukaryotes 850 0.39 Binding ≤ 10μM
CSK2B-3-E Casein Kinase II Beta (cluster #3 Of 3), Eukaryotic Eukaryotes 850 0.39 Binding ≤ 10μM
DHB2-1-E Estradiol 17-beta-dehydrogenase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 1540 0.37 Binding ≤ 10μM
DRD4-1-E Dopamine D4 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 8 0.52 Binding ≤ 10μM
EGFR-2-E Epidermal Growth Factor Receptor ErbB1 (cluster #2 Of 4), Eukaryotic Eukaryotes 900 0.38 Binding ≤ 10μM
GSK3A-1-E Glycogen Synthase Kinase-3 Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 2100 0.36 Binding ≤ 10μM
GSK3B-7-E Glycogen Synthase Kinase-3 Beta (cluster #7 Of 7), Eukaryotic Eukaryotes 2100 0.36 Binding ≤ 10μM
LGUL-2-E Glyoxalase I (cluster #2 Of 2), Eukaryotic Eukaryotes 3200 0.35 Binding ≤ 10μM
LOX12-2-E Arachidonate 12-lipoxygenase (cluster #2 Of 4), Eukaryotic Eukaryotes 440 0.40 Binding ≤ 10μM
LOX15-1-E Arachidonate 15-lipoxygenase (cluster #1 Of 5), Eukaryotic Eukaryotes 2200 0.36 Binding ≤ 10μM
LOX5-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic Eukaryotes 500 0.40 Binding ≤ 10μM
MRP1-1-E Multidrug Resistance-associated Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2400 0.36 Binding ≤ 10μM
NOX4-1-E NADPH Oxidase 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 680 0.39 Binding ≤ 10μM
P85A-2-E PI3-kinase P85-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 3800 0.34 Binding ≤ 10μM
P85B-2-E PI3-kinase P85-beta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 3800 0.34 Binding ≤ 10μM
PA21B-2-E Phospholipase A2 Group 1B (cluster #2 Of 3), Eukaryotic Eukaryotes 2000 0.36 Binding ≤ 10μM
PIM1-1-E Serine/threonine-protein Kinase PIM1 (cluster #1 Of 1), Eukaryotic Eukaryotes 43 0.47 Binding ≤ 10μM
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 3800 0.34 Binding ≤ 10μM
PK3CB-1-E PI3-kinase P110-beta Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3800 0.34 Binding ≤ 10μM
PK3CD-1-E PI3-kinase P110-delta Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3800 0.34 Binding ≤ 10μM
PK3CG-1-E PI3-kinase P110-gamma Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 3800 0.34 Binding ≤ 10μM
Q965D5-1-E Enoyl-acyl-carrier Protein Reductase (cluster #1 Of 1), Eukaryotic Eukaryotes 473 0.40 Binding ≤ 10μM
Q965D6-1-E 3-oxoacyl-acyl-carrier Protein Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 5400 0.34 Binding ≤ 10μM
Q965D7-2-E Fatty Acid Synthase (cluster #2 Of 2), Eukaryotic Eukaryotes 1500 0.37 Binding ≤ 10μM
TRY1-1-E Trypsin I (cluster #1 Of 5), Eukaryotic Eukaryotes 7100 0.33 Binding ≤ 10μM
XDH-2-E Xanthine Dehydrogenase (cluster #2 Of 2), Eukaryotic Eukaryotes 1200 0.38 Binding ≤ 10μM
LOX5-6-E Arachidonate 5-lipoxygenase (cluster #6 Of 7), Eukaryotic Eukaryotes 10000 0.32 Functional ≤ 10μM
CP1A1-1-E Cytochrome P450 1A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 660 0.39 ADME/T ≤ 10μM
CP1A2-1-E Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 4097 0.34 ADME/T ≤ 10μM
CP1B1-1-E Cytochrome P450 1B1 (cluster #1 Of 3), Eukaryotic Eukaryotes 23 0.49 ADME/T ≤ 10μM
Z102178-2-O Liver Microsomes (cluster #2 Of 2), Other Other 7500 0.33 Functional ≤ 10μM
Z102342-1-O Liver (cluster #1 Of 1), Other Other 6000 0.33 Functional ≤ 10μM
Z50425-11-O Plasmodium Falciparum (cluster #11 Of 22), Other Other 8900 0.32 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 8500 0.32 Functional ≤ 10μM
Z80418-2-O RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #2 Of 9), Other Other 9600 0.32 Functional ≤ 10μM
Z81000-1-O HT-22 (Hippocampal Cells) (cluster #1 Of 1), Other Other 2980 0.35 Functional ≤ 10μM
Z81072-1-O Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other Other 5000 0.34 Functional ≤ 10μM
R1AB-1-V Replicase Polyprotein 1ab (cluster #1 Of 1), Viral Viruses 8100 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) 1.68 -2.9 -13.58 5 7 0 131 302.238 1 ↓
Mid Mid (pH 6-8) 1.94 -2.61 -43.8 4 7 -1 134 301.23 1 ↓

Analogs

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Popular Name: 6,6-Dimethyl-2-(6-(1-methyl-1H-pyrazol-4-yl)-2H-benzo[b][1,4]oxazin-4(3H)-yl)-6,7-dihydrothiazolo[5,4-c]pyridin-4(5H)-one 6,6-Dimethyl-2-(6-(1-methyl-1H-p…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 295 0.33 Binding ≤ 10μM
PK3CB-2-E PI3-kinase P110-beta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 540 0.31 Binding ≤ 10μM
PK3CD-2-E PI3-kinase P110-delta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 32 0.37 Binding ≤ 10μM
PK3CG-2-E PI3-kinase P110-gamma Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 78 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) 3.33 7.52 -16.65 1 7 0 72 395.488 2 ↓

Analogs

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Popular Name: GDC-0941 GDC-0941

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And 17 More

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 46 0.29 Binding ≤ 10μM
MTOR-2-E Serine/threonine-protein Kinase MTOR (cluster #2 Of 3), Eukaryotic Eukaryotes 570 0.25 Binding ≤ 10μM
NTRK1-1-E Nerve Growth Factor Receptor Trk-A (cluster #1 Of 1), Eukaryotic Eukaryotes 2850 0.22 Binding ≤ 10μM
P3C2B-1-E Phosphatidylinositol-4-phosphate 3-kinase C2 Domain-containing Beta Polypeptide (cluster #1 Of 1), Eukaryotic Eukaryotes 670 0.25 Binding ≤ 10μM
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 3 0.34 Binding ≤ 10μM
PK3CB-2-E PI3-kinase P110-beta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 33 0.30 Binding ≤ 10μM
PK3CD-2-E PI3-kinase P110-delta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 3 0.34 Binding ≤ 10μM
PK3CG-2-E PI3-kinase P110-gamma Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 75 0.28 Binding ≤ 10μM
PRKDC-1-E DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 1230 0.24 Binding ≤ 10μM
Z80240-1-O MDA-MB-361 (cluster #1 Of 1), Other Other 720 0.25 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 390 0.26 Functional ≤ 10μM
Z81034-1-O A2780 (Ovarian Carcinoma Cells) (cluster #1 Of 10), Other Other 140 0.27 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) 2.44 5.07 -19.39 1 10 0 108 513.649 5 ↓
Mid Mid (pH 6-8) 2.44 7.29 -60.13 2 10 1 109 514.657 5 ↓

Analogs

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Popular Name: 3-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholino-thieno[3,2-d]pyrimidin-2-yl]phenol 3-[6-[(4-methylpiperazin-1-yl)me…

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 10 0.37 Binding ≤ 10μM
Z81034-1-O A2780 (Ovarian Carcinoma Cells) (cluster #1 Of 10), Other Other 160 0.32 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) 2.92 5.72 -47.45 2 7 1 66 426.566 4 ↓
Mid Mid (pH 6-8) 2.92 5.61 -50.68 2 7 1 66 426.566 4 ↓
Mid Mid (pH 6-8) 2.92 3.24 -11.66 1 7 0 65 425.558 4 ↓

Analogs

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Popular Name: N/A N/A

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MTOR-2-E Serine/threonine-protein Kinase MTOR (cluster #2 Of 3), Eukaryotic Eukaryotes 5 0.30 Binding ≤ 10μM
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 801 0.22 Binding ≤ 10μM
Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other Other 213 0.24 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) 2.56 10.86 -50.55 2 11 1 112 529.625 7 ↓

Parameters Provided:

target.name = PK3CA-2-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 'PK3CA-2-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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