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

Analogs

14263142
14263142

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Popular Name: ARTEMETHER ARTEMETHER

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.40 5.87 -6.03 0 5 0 46 298.379 1 ↓

Analogs

43427402
43427402
8214360
8214360
8214363
8214363

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Popular Name: Artemether Artemether

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-1-O Plasmodium Falciparum (cluster #1 Of 22), Other Other 9 0.54 Functional ≤ 10μM
Z50426-3-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #3 Of 9), Other Other 3 0.57 Functional ≤ 10μM
Z50472-2-O Toxoplasma Gondii (cluster #2 Of 4), Other Other 310 0.43 Functional ≤ 10μM
Z80482-1-O SK-MEL-2 (Melanoma Cells) (cluster #1 Of 4), Other Other 7240 0.34 Functional ≤ 10μM
Z80493-2-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #2 Of 6), Other Other 8030 0.34 Functional ≤ 10μM
Z80600-2-O XF498 (Glioma Cells) (cluster #2 Of 2), Other Other 9100 0.34 Functional ≤ 10μM
Z80682-6-O A549 (Lung Carcinoma Cells) (cluster #6 Of 11), Other Other 8540 0.34 Functional ≤ 10μM
Z81335-2-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 9660 0.33 Functional ≤ 10μM
Z81338-3-O T-cells (cluster #3 Of 3), Other Other 3820 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 8540 0.34 Functional ≤ 10μM
Z81335 Z81335 HCT-15 (Colon Adenocarcinoma Cells) 9660 0.33 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 1.26 0.59 Functional ≤ 10μM
Z50426 Z50426 Plasmodium Falciparum (isolate K1 / Thailand) 1.26 0.59 Functional ≤ 10μM
Z80482 Z80482 SK-MEL-2 (Melanoma Cells) 7240 0.34 Functional ≤ 10μM
Z80493 Z80493 SK-OV-3 (Ovarian Carcinoma Cells) 8030 0.34 Functional ≤ 10μM
Z81338 Z81338 T-cells 3820 0.36 Functional ≤ 10μM
Z50472 Z50472 Toxoplasma Gondii 310 0.43 Functional ≤ 10μM
Z80600 Z80600 XF498 (Glioma Cells) 9100 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) 3.40 5.25 -6.37 0 5 0 46 298.379 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Sanguinarine Sanguinarine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 3162 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 2511.88643 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) 0.80 8.33 -30.58 0 5 1 41 332.335 0 ↓

Analogs

3874182
3874182
3874181
3874181
3860508
3860508

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Popular Name: MEDRYSONE MEDRYSONE

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.37 8.66 -12.62 1 3 0 54 344.495 1 ↓

Analogs

3874182
3874182
3874181
3874181
3860508
3860508

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Popular Name: Medrysone Medrysone

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.37 9.07 -10.95 1 3 0 54 344.495 1 ↓

Analogs

3874182
3874182
3874181
3874181
3860508
3860508

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Popular Name: MEDRYSONE MEDRYSONE

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.37 7.91 -11 1 3 0 54 344.495 1 ↓

Analogs

3874182
3874182
3874181
3874181
3860508
3860508

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Popular Name: MEDRYSONE MEDRYSONE

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.37 8.88 -11.74 1 3 0 54 344.495 1 ↓

Analogs

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Popular Name: MEGESTROL ACETATE MEGESTROL ACETATE

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.09 11.67 -16.33 0 4 0 60 384.516 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: MEGESTROL ACETATE MEGESTROL ACETATE

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.09 3.88 -12.95 0 4 0 60 384.516 3 ↓

Analogs

3938628
3938628
4025285
4025285
4025286
4025286
4025288
4025288
4097467
4097467

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Popular Name: MEGESTROL ACETATE MEGESTROL ACETATE

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.09 11.66 -16.63 0 4 0 60 384.516 3 ↓

Analogs

3938628
3938628
4025285
4025285
4025286
4025286
4025288
4025288
4097467
4097467

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Popular Name: MEGESTROL ACETATE MEGESTROL ACETATE

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.09 11.6 -14.89 0 4 0 60 384.516 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Zaleplon Zaleplon

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.74 8.65 -16.75 0 6 0 74 305.341 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Methimazole Methimazole

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.02 3.82 -17.6 1 2 0 21 114.173 0 ↓

Analogs

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Popular Name: METHOCARBAMOL METHOCARBAMOL

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.45 -1.29 -12.85 3 6 0 91 241.243 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: METHOCARBAMOL METHOCARBAMOL

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.45 -1.29 -12.84 3 6 0 91 241.243 7 ↓

Analogs

3831086
3831086
3831087
3831087

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Popular Name: METHYLPREDNISOLONE METHYLPREDNISOLONE

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.07 3.12 -16.05 3 5 0 95 374.477 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Methylprednisolone Methylprednisolone

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.07 3.59 -15.94 3 5 0 95 374.477 2 ↓

Analogs

3831086
3831086
3831087
3831087

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Popular Name: METHYLPREDNISOLONE METHYLPREDNISOLONE

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.07 3.85 -16.4 3 5 0 95 374.477 2 ↓

Analogs

3831086
3831086
3831087
3831087

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Popular Name: METHYLPREDNISOLONE METHYLPREDNISOLONE

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.07 3.49 -16.25 3 5 0 95 374.477 2 ↓

Analogs

5157919
5157919
6117108
6117108

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Popular Name: Fluorescein Fluorescein

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.69 5.23 -12.47 2 5 0 76 332.311 0 ↓
Hi High (pH 8-9.5) 3.69 6 -49.46 1 5 -1 79 331.303 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DL-Panthenol DL-Panthenol

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.06 -4.18 -8.88 4 5 0 90 205.254 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Dexpanthenol Dexpanthenol

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.06 -4.06 -8.96 4 5 0 90 205.254 6 ↓

Analogs

1849618
1849618

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Popular Name: NORETHINDRONE NORETHINDRONE

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.23 7.81 -8.09 1 2 0 37 298.426 0 ↓

Analogs

1849618
1849618

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Popular Name: NORETHINDRONE NORETHINDRONE

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.23 7.72 -8.68 1 2 0 37 298.426 0 ↓

Analogs

16968675
16968675

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Popular Name: Norethindrone Norethindrone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ESR1-2-E Estrogen Receptor Alpha (cluster #2 Of 5), Eukaryotic Eukaryotes 1 0.57 Binding ≤ 10μM
ESR2-2-E Estrogen Receptor Beta (cluster #2 Of 4), Eukaryotic Eukaryotes 1 0.57 Binding ≤ 10μM
PRGR-1-E Progesterone Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 3 0.54 Binding ≤ 10μM
PRGR-2-E Progesterone Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 2 0.55 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ESR1_RAT P06211 Estrogen Receptor Alpha, Rat 0.63 0.59 Binding ≤ 1μM
ESR2_RAT Q62986 Estrogen Receptor Beta, Rat 0.63 0.59 Binding ≤ 1μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 0.4 0.60 Binding ≤ 1μM
ESR1_RAT P06211 Estrogen Receptor Alpha, Rat 0.63 0.59 Binding ≤ 10μM
ESR2_RAT Q62986 Estrogen Receptor Beta, Rat 0.63 0.59 Binding ≤ 10μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 0.4 0.60 Binding ≤ 10μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 2.2 0.55 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) 3.07 8.05 -6.86 1 2 0 37 298.426 0 ↓

Analogs

1849618
1849618

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Popular Name: NORETHINDRONE NORETHINDRONE

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.23 7.84 -7.33 1 2 0 37 298.426 0 ↓
Ref Reference (pH 7) 3.23 7.89 -9.41 1 2 0 37 298.426 0 ↓

Analogs

1482190
1482190
3812889
3812889

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Popular Name: NORETHYNODREL NORETHYNODREL

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.07 8.02 -6.99 1 2 0 37 298.426 0 ↓

Analogs

1482190
1482190
3812889
3812889

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Popular Name: NORETHYNODREL NORETHYNODREL

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.07 8.02 -6.84 1 2 0 37 298.426 0 ↓

Analogs

1482190
1482190
3812889
3812889

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Popular Name: NORETHYNODREL NORETHYNODREL

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.07 7.83 -6.61 1 2 0 37 298.426 0 ↓

Analogs

5849525
5849525
187
187

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Popular Name: Oxybenzone Oxybenzone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LIPS-2-E Hormone Sensitive Lipase (cluster #2 Of 3), Eukaryotic Eukaryotes 3250 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LIPS_RAT P15304 Hormone-sensitive Lipase, Rat 3250 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) 3.37 4.46 -8.1 1 3 0 47 228.247 3 ↓
Hi High (pH 8-9.5) 3.37 5.24 -49.88 0 3 -1 49 227.239 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Ritonavir Ritonavir

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MDR1-2-E P-glycoprotein 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 1500 0.16 Functional ≤ 10μM
CP2B6-3-E Cytochrome P450 2B6 (cluster #3 Of 4), Eukaryotic Eukaryotes 2000 0.16 ADME/T ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 50 0.20 ADME/T ≤ 10μM
CP3A5-1-E Cytochrome P450 3A5 (cluster #1 Of 1), Eukaryotic Eukaryotes 120 0.19 ADME/T ≤ 10μM
Z102015-1-O Plasmodium Vivax (cluster #1 Of 1), Other Other 2233 0.16 Functional ≤ 10μM
Z50038-1-O Plasmodium Yoelii Yoelii (cluster #1 Of 2), Other Other 34 0.21 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 9664 0.14 Functional ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 25 0.21 Functional ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 90 0.20 Functional ≤ 10μM
Z50658-3-O Human Immunodeficiency Virus 2 (cluster #3 Of 4), Other Other 84 0.20 Functional ≤ 10μM
Z50677-1-O Human Immunodeficiency Virus (cluster #1 Of 3), Other Other 38 0.21 Functional ≤ 10μM
Z80294-1-O MT2 (Lymphocytes) (cluster #1 Of 1), Other Other 10 0.22 Functional ≤ 10μM
Z80295-2-O MT4 (Lymphocytes) (cluster #2 Of 8), Other Other 90 0.20 Functional ≤ 10μM
Z102164-1-O Liver Microsomes (cluster #1 Of 1), Other Other 40 0.21 ADME/T ≤ 10μM
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral Viruses 60 0.20 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 0.1 0.28 Binding ≤ 1μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 0.1 0.28 Binding ≤ 10μM
Z50677 Z50677 Human Immunodeficiency Virus 1240 0.17 Functional ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 25 0.21 Functional ≤ 10μM
Z50658 Z50658 Human Immunodeficiency Virus 2 115 0.19 Functional ≤ 10μM
Z80294 Z80294 MT2 (Lymphocytes) 10 0.22 Functional ≤ 10μM
Z80295 Z80295 MT4 (Lymphocytes) 10 0.22 Functional ≤ 10μM
MDR1_HUMAN P08183 P-glycoprotein 1, Human 1500 0.16 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 1100 0.17 Functional ≤ 10μM
Z102015 Z102015 Plasmodium Vivax 2233 0.16 Functional ≤ 10μM
Z50038 Z50038 Plasmodium Yoelii Yoelii 34.2 0.21 Functional ≤ 10μM
CP2B6_HUMAN P20813 Cytochrome P450 2B6, Human 2000 0.16 ADME/T ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 100 0.20 ADME/T ≤ 10μM
CP3A5_HUMAN P20815 Cytochrome P450 3A5, Human 120 0.19 ADME/T ≤ 10μM
Z102164 Z102164 Liver Microsomes 40 0.21 ADME/T ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 7.51 12.91 -25.34 4 11 0 146 720.962 18 ↓

Analogs

896703
896703
896887
896887
4127670
4127670
5761631
5761631
33865673
33865673

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Popular Name: Methsuximide Methsuximide

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.34 1.56 -8.17 0 3 0 37 203.241 1 ↓

Analogs

4127670
4127670
5761631
5761631
41654633
41654633
41654640
41654640
14257
14257

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Popular Name: Methsuximide Methsuximide

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.34 1.55 -8.34 0 3 0 37 203.241 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-Chlorophenol 4-Chlorophenol

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.14 2.16 -3.31 1 1 0 20 128.558 0 ↓

Analogs

4400
4400

Draw Identity 99% 90% 80% 70%

Popular Name: ABACAVIR SULFATE ABACAVIR SULFATE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72547-1-V Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral Viruses 5300 0.35 Binding ≤ 10μM
Z50606-1-O Hepatitis B Virus (cluster #1 Of 3), Other Other 5600 0.35 Functional ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 9600 0.33 Functional ≤ 10μM
Z50612-2-O Moloney Murine Sarcoma Virus (cluster #2 Of 2), Other Other 8800 0.34 Functional ≤ 10μM
Z50658-2-O Human Immunodeficiency Virus 2 (cluster #2 Of 4), Other Other 7300 0.34 Functional ≤ 10μM
Z50677-1-O Human Immunodeficiency Virus (cluster #1 Of 3), Other Other 320 0.43 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72547_9HIV1 Q72547 Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1 5300 0.35 Binding ≤ 10μM
Z50606 Z50606 Hepatitis B Virus 2600 0.37 Functional ≤ 10μM
Z50677 Z50677 Human Immunodeficiency Virus 320 0.43 Functional ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 4800 0.35 Functional ≤ 10μM
Z50658 Z50658 Human Immunodeficiency Virus 2 3000 0.37 Functional ≤ 10μM
Z50612 Z50612 Moloney Murine Sarcoma Virus 8800 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) 1.22 5.36 -10.23 4 7 0 102 286.339 4 ↓
Lo Low (pH 4.5-6) 1.22 5.75 -28.77 5 7 1 103 287.347 4 ↓

Analogs

4400
4400

Draw Identity 99% 90% 80% 70%

Popular Name: ABACAVIR SULFATE ABACAVIR SULFATE

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.22 5.28 -10.07 4 7 0 102 286.339 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Phenacemide Phenacemide

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.50 2.26 -19.27 3 4 0 72 178.191 2 ↓

Analogs

26895588
26895588
33754608
33754608

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Popular Name: Fenofibrate Fenofibrate

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FABPL-3-E Fatty Acid-binding Protein, Liver (cluster #3 Of 4), Eukaryotic Eukaryotes 62 0.40 Binding ≤ 10μM
PPARA-1-E Peroxisome Proliferator-activated Receptor Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 3210 0.31 Binding ≤ 10μM
PPARG-1-E Peroxisome Proliferator-activated Receptor Gamma (cluster #1 Of 2), Eukaryotic Eukaryotes 570 0.35 Binding ≤ 10μM
PPARA-1-E Peroxisome Proliferator-activated Receptor Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 2000 0.32 Functional ≤ 10μM
Z50425-1-O Plasmodium Falciparum (cluster #1 Of 22), Other Other 7943 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FABPL_RAT P02692 Fatty Acid-binding Protein, Liver, Rat 130 0.39 Binding ≤ 1μM
PPARA_HUMAN Q07869 Peroxisome Proliferator-activated Receptor Alpha, Human 1000 0.34 Binding ≤ 1μM
PPARG_HUMAN P37231 Peroxisome Proliferator-activated Receptor Gamma, Human 570 0.35 Binding ≤ 1μM
FABPL_RAT P02692 Fatty Acid-binding Protein, Liver, Rat 130 0.39 Binding ≤ 10μM
PPARA_HUMAN Q07869 Peroxisome Proliferator-activated Receptor Alpha, Human 1000 0.34 Binding ≤ 10μM
PPARG_HUMAN P37231 Peroxisome Proliferator-activated Receptor Gamma, Human 570 0.35 Binding ≤ 10μM
PPARA_HUMAN Q07869 Peroxisome Proliferator-activated Receptor Alpha, Human 2000 0.32 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 7943.28235 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) 5.54 11.71 -10.11 0 4 0 53 360.837 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Letrozole Letrozole

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 8 0.52 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 0.89 0.58 Binding ≤ 1μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 0.89 0.58 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.15 10.78 -13.32 0 5 0 78 285.31 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: TIBOLONE TIBOLONE

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.54 8.27 -7 1 2 0 37 312.453 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: TIBOLONE TIBOLONE

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.54 8.24 -6.8 1 2 0 37 312.453 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Probucol Probucol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z102222-1-O Plasma (cluster #1 Of 1), Other Other 1300 0.24 Functional ≤ 10μM
Z102352-1-O Plasma (cluster #1 Of 3), Other Other 3600 0.22 Functional ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 5300 0.21 Functional ≤ 10μM
Z50590-1-O Sus Scrofa (cluster #1 Of 1), Other Other 500 0.25 Functional ≤ 10μM
Z81011-1-O Human Cell Lines (cluster #1 Of 3), Other Other 2800 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50587 Z50587 Homo Sapiens 5300 0.21 Functional ≤ 10μM
Z81011 Z81011 Human Cell Lines 2800 0.22 Functional ≤ 10μM
Z102352 Z102352 Plasma 3600 0.22 Functional ≤ 10μM
Z102222 Z102222 Plasma 1300 0.24 Functional ≤ 10μM
Z50590 Z50590 Sus Scrofa 500 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) 9.46 15.79 -5.38 2 2 0 40 516.857 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: FLUROFAMIDE FLUROFAMIDE

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.58 -2.83 -15.15 5 5 0 98 217.14 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: CLOFARABINE CLOFARABINE

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.12 -9.01 -11.06 4 8 0 119 303.681 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: CLOFARABINE CLOFARABINE

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.12 -8.62 -11.55 4 8 0 119 303.681 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Vorinostat Vorinostat

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HDAH-1-B Histone Deacetylase-like Amidohydrolase (cluster #1 Of 2), Bacterial Bacteria 1300 0.43 Binding ≤ 10μM
B1WBY8-1-E Histone Deacetylase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 440 0.47 Binding ≤ 10μM
HDA10-1-E Histone Deacetylase 10 (cluster #1 Of 3), Eukaryotic Eukaryotes 72 0.53 Binding ≤ 10μM
HDA11-3-E Histone Deacetylase 11 (cluster #3 Of 3), Eukaryotic Eukaryotes 50 0.54 Binding ≤ 10μM
HDAC1-3-E Histone Deacetylase 1 (cluster #3 Of 4), Eukaryotic Eukaryotes 440 0.47 Binding ≤ 10μM
HDAC2-4-E Histone Deacetylase 2 (cluster #4 Of 4), Eukaryotic Eukaryotes 921 0.44 Binding ≤ 10μM
HDAC3-2-E Histone Deacetylase 3 (cluster #2 Of 3), Eukaryotic Eukaryotes 440 0.47 Binding ≤ 10μM
HDAC4-2-E Histone Deacetylase 4 (cluster #2 Of 3), Eukaryotic Eukaryotes 440 0.47 Binding ≤ 10μM
HDAC5-1-E Histone Deacetylase 5 (cluster #1 Of 3), Eukaryotic Eukaryotes 50 0.54 Binding ≤ 10μM
HDAC6-2-E Histone Deacetylase 6 (cluster #2 Of 3), Eukaryotic Eukaryotes 90 0.52 Binding ≤ 10μM
HDAC7-3-E Histone Deacetylase 7 (cluster #3 Of 3), Eukaryotic Eukaryotes 440 0.47 Binding ≤ 10μM
HDAC8-1-E Histone Deacetylase 8 (cluster #1 Of 4), Eukaryotic Eukaryotes 820 0.45 Binding ≤ 10μM
HDAC9-3-E Histone Deacetylase 9 (cluster #3 Of 3), Eukaryotic Eukaryotes 65 0.53 Binding ≤ 10μM
NCOR2-1-E Nuclear Receptor Corepressor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 34 0.55 Binding ≤ 10μM
Q5RJZ2-1-E Histone Deacetylase 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 440 0.47 Binding ≤ 10μM
Q7K6A1-1-E Histone Deacetylase (cluster #1 Of 1), Eukaryotic Eukaryotes 100 0.52 Binding ≤ 10μM
Q94F81-1-E Histone Deacetylase HD2 (cluster #1 Of 1), Eukaryotic Eukaryotes 50 0.54 Binding ≤ 10μM
Q99P97-1-E Histone Deacetylase 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 440 0.47 Binding ≤ 10μM
Q9XYC7-1-E Histone Deacetylase (cluster #1 Of 1), Eukaryotic Eukaryotes 59 0.53 Binding ≤ 10μM
Q9ZTP8-1-E Histone Deacetylase HD1B (cluster #1 Of 1), Eukaryotic Eukaryotes 30 0.55 Binding ≤ 10μM
HDA10-1-E Histone Deacetylase 10 (cluster #1 Of 1), Eukaryotic Eukaryotes 7200 0.38 Functional ≤ 10μM
HDA11-1-E Histone Deacetylase 11 (cluster #1 Of 1), Eukaryotic Eukaryotes 7200 0.38 Functional ≤ 10μM
HDAC1-1-E Histone Deacetylase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 7200 0.38 Functional ≤ 10μM
HDAC2-1-E Histone Deacetylase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 7200 0.38 Functional ≤ 10μM
HDAC3-1-E Histone Deacetylase 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 7200 0.38 Functional ≤ 10μM
HDAC4-1-E Histone Deacetylase 4 (cluster #1 Of 2), Eukaryotic Eukaryotes 7200 0.38 Functional ≤ 10μM
HDAC5-1-E Histone Deacetylase 5 (cluster #1 Of 2), Eukaryotic Eukaryotes 7200 0.38 Functional ≤ 10μM
HDAC6-1-E Histone Deacetylase 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 7200 0.38 Functional ≤ 10μM
HDAC7-1-E Histone Deacetylase 7 (cluster #1 Of 2), Eukaryotic Eukaryotes 7200 0.38 Functional ≤ 10μM
HDAC8-1-E Histone Deacetylase 8 (cluster #1 Of 2), Eukaryotic Eukaryotes 7200 0.38 Functional ≤ 10μM
HDAC9-1-E Histone Deacetylase 9 (cluster #1 Of 2), Eukaryotic Eukaryotes 7200 0.38 Functional ≤ 10μM
Q94F81-2-E Histone Deacetylase HD2 (cluster #2 Of 2), Eukaryotic Eukaryotes 50 0.54 Functional ≤ 10μM
Z102015-1-O Plasmodium Vivax (cluster #1 Of 1), Other Other 170 0.50 Functional ≤ 10μM
Z103205-2-O A431 (cluster #2 Of 4), Other Other 4200 0.40 Functional ≤ 10μM
Z103348-2-O NCI-H2122 (cluster #2 Of 2), Other Other 7500 0.38 Functional ≤ 10μM
Z50136-2-O Plasmodium Falciparum (isolate FcB1 / Columbia) (cluster #2 Of 3), Other Other 820 0.45 Functional ≤ 10μM
Z50425-5-O Plasmodium Falciparum (cluster #5 Of 22), Other Other 800 0.45 Functional ≤ 10μM
Z80054-4-O Caco-2 (Colon Adenocarcinoma Cells) (cluster #4 Of 4), Other Other 8100 0.38 Functional ≤ 10μM
Z80064-7-O CCRF-CEM (T-cell Leukemia) (cluster #7 Of 9), Other Other 950 0.44 Functional ≤ 10μM
Z80125-1-O DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other Other 2120 0.42 Functional ≤ 10μM
Z80156-4-O HL-60 (Promyeloblast Leukemia Cells) (cluster #4 Of 12), Other Other 1200 0.44 Functional ≤ 10μM
Z80164-1-O HT-1080 (Fibrosarcoma Cells) (cluster #1 Of 6), Other Other 2400 0.41 Functional ≤ 10μM
Z80166-4-O HT-29 (Colon Adenocarcinoma Cells) (cluster #4 Of 12), Other Other 2000 0.42 Functional ≤ 10μM
Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 750 0.45 Functional ≤ 10μM
Z80224-6-O MCF7 (Breast Carcinoma Cells) (cluster #6 Of 14), Other Other 8500 0.37 Functional ≤ 10μM
Z80244-1-O MDA-MB-468 (Breast Adenocarcinoma) (cluster #1 Of 7), Other Other 5000 0.39 Functional ≤ 10μM
Z80322-1-O NCI-H358 (Lung Carcinama Cells) (cluster #1 Of 2), Other Other 2500 0.41 Functional ≤ 10μM
Z80390-3-O PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other Other 6500 0.38 Functional ≤ 10μM
Z80418-9-O RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #9 Of 9), Other Other 760 0.45 Functional ≤ 10μM
Z80475-2-O SK-BR-3 (Breast Adenocarcinoma) (cluster #2 Of 3), Other Other 2100 0.42 Functional ≤ 10μM
Z80493-3-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #3 Of 6), Other Other 2500 0.41 Functional ≤ 10μM
Z80513-1-O SQ20B (cluster #1 Of 1), Other Other 3000 0.41 Functional ≤ 10μM
Z80514-1-O St-4 (Stomach Carcinoma Cells) (cluster #1 Of 1), Other Other 5200 0.39 Functional ≤ 10μM
Z80682-2-O A549 (Lung Carcinoma Cells) (cluster #2 Of 11), Other Other 868 0.45 Functional ≤ 10μM
Z80838-1-O EOL1 (Eosinophilic Cells) (cluster #1 Of 1), Other Other 1000 0.44 Functional ≤ 10μM
Z80857-1-O Friend Leukemia Cell Line (cluster #1 Of 2), Other Other 990 0.44 Functional ≤ 10μM
Z80874-3-O CEM (T-cell Leukemia) (cluster #3 Of 7), Other Other 1900 0.42 Functional ≤ 10μM
Z80877-1-O NCI-H1299 (Non-small Cell Lung Carcinoma) (cluster #1 Of 2), Other Other 7240 0.38 Functional ≤ 10μM
Z80896-1-O NCI-H69 (Small Cell Lung Carcinoma Cells) (cluster #1 Of 1), Other Other 2060 0.42 Functional ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 900 0.45 Functional ≤ 10μM
Z81020-4-O HepG2 (Hepatoblastoma Cells) (cluster #4 Of 8), Other Other 9300 0.37 Functional ≤ 10μM
Z81024-2-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #2 Of 8), Other Other 3448 0.40 Functional ≤ 10μM
Z81034-3-O A2780 (Ovarian Carcinoma Cells) (cluster #3 Of 10), Other Other 2600 0.41 Functional ≤ 10μM
Z81072-6-O Jurkat (Acute Leukemic T-cells) (cluster #6 Of 10), Other Other 2300 0.42 Functional ≤ 10μM
Z81170-3-O LNCaP (Prostate Carcinoma) (cluster #3 Of 5), Other Other 580 0.46 Functional ≤ 10μM
Z81184-5-O LOX IMVI (Melanoma Cells) (cluster #5 Of 5), Other Other 1300 0.43 Functional ≤ 10μM
Z81245-4-O MDA-MB-435 (Breast Carcinoma Cells) (cluster #4 Of 6), Other Other 1900 0.42 Functional ≤ 10μM
Z81247-6-O HeLa (Cervical Adenocarcinoma Cells) (cluster #6 Of 9), Other Other 460 0.47 Functional ≤ 10μM
Z81252-6-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #6 Of 11), Other Other 2200 0.42 Functional ≤ 10μM
Z81280-3-O NCI-H226 (Non-small Cell Lung Carcinoma Cells) (cluster #3 Of 3), Other Other 3480 0.40 Functional ≤ 10μM
Z81281-4-O NCI-H23 (Non-small Cell Lung Carcinoma Cells) (cluster #4 Of 5), Other Other 383 0.47 Functional ≤ 10μM
Z81283-1-O NCI-H522 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 2), Other Other 832 0.45 Functional ≤ 10μM
Z81331-1-O SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 600 0.46 Functional ≤ 10μM
Z81335-2-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 3900 0.40 Functional ≤ 10μM
Z80957-2-O HMEC (Microvascular Endothelial Cells) (cluster #2 Of 2), Other Other 1300 0.43 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q9XYC7_PLAFA Q9XYC7 Histone Deacetylase, Plafa 130 0.51 Binding ≤ 1μM
Q7K6A1_PLAF7 Q7K6A1 Histone Deacetylase, Plaf7 100 0.52 Binding ≤ 1μM
HDAC1_MOUSE O09106 Histone Deacetylase 1, Mouse 112 0.51 Binding ≤ 1μM
HDAC1_RAT Q4QQW4 Histone Deacetylase 1, Rat 165 0.50 Binding ≤ 1μM
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 1.3 0.65 Binding ≤ 1μM
HDA10_HUMAN Q969S8 Histone Deacetylase 10, Human 10 0.59 Binding ≤ 1μM
HDA11_HUMAN Q96DB2 Histone Deacetylase 11, Human 10 0.59 Binding ≤ 1μM
HDAC2_HUMAN Q92769 Histone Deacetylase 2, Human 1.6 0.65 Binding ≤ 1μM
B1WBY8_RAT B1WBY8 Histone Deacetylase 2, Rat 165 0.50 Binding ≤ 1μM
HDAC3_RAT Q6P6W3 Histone Deacetylase 3, Rat 165 0.50 Binding ≤ 1μM
HDAC3_HUMAN O15379 Histone Deacetylase 3, Human 10 0.59 Binding ≤ 1μM
HDAC4_RAT Q99P99 Histone Deacetylase 4, Rat 165 0.50 Binding ≤ 1μM
HDAC4_HUMAN P56524 Histone Deacetylase 4, Human 10 0.59 Binding ≤ 1μM
HDAC5_HUMAN Q9UQL6 Histone Deacetylase 5, Human 10 0.59 Binding ≤ 1μM
Q5RJZ2_RAT Q5RJZ2 Histone Deacetylase 5, Rat 165 0.50 Binding ≤ 1μM
HDAC6_HUMAN Q9UBN7 Histone Deacetylase 6, Human 1 0.66 Binding ≤ 1μM
Q99P97_RAT Q99P97 Histone Deacetylase 6, Rat 165 0.50 Binding ≤ 1μM
HDAC7_HUMAN Q8WUI4 Histone Deacetylase 7, Human 10 0.59 Binding ≤ 1μM
HDAC7_RAT Q99P96 Histone Deacetylase 7, Rat 165 0.50 Binding ≤ 1μM
HDAC8_HUMAN Q9BY41 Histone Deacetylase 8, Human 10 0.59 Binding ≤ 1μM
HDAC9_HUMAN Q9UKV0 Histone Deacetylase 9, Human 10 0.59 Binding ≤ 1μM
Q9ZTP8_MAIZE Q9ZTP8 Histone Deacetylase HD1B, Maize 28 0.56 Binding ≤ 1μM
Q94F81_MAIZE Q94F81 Histone Deacetylase HD2, Maize 1000 0.44 Binding ≤ 1μM
HDAH_ALCSD Q70I53 Histone Deacetylase-like Amidohydrolase, Alcsd 1000 0.44 Binding ≤ 1μM
NCOR2_HUMAN Q9Y618 Nuclear Receptor Corepressor 2, Human 18.8 0.57 Binding ≤ 1μM
Q9XYC7_PLAFA Q9XYC7 Histone Deacetylase, Plafa 130 0.51 Binding ≤ 10μM
Q7K6A1_PLAF7 Q7K6A1 Histone Deacetylase, Plaf7 100 0.52 Binding ≤ 10μM
HDAC1_RAT Q4QQW4 Histone Deacetylase 1, Rat 165 0.50 Binding ≤ 10μM
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 1.3 0.65 Binding ≤ 10μM
HDAC1_MOUSE O09106 Histone Deacetylase 1, Mouse 112 0.51 Binding ≤ 10μM
HDA10_HUMAN Q969S8 Histone Deacetylase 10, Human 10 0.59 Binding ≤ 10μM
HDA11_HUMAN Q96DB2 Histone Deacetylase 11, Human 10 0.59 Binding ≤ 10μM
HDAC2_HUMAN Q92769 Histone Deacetylase 2, Human 1.6 0.65 Binding ≤ 10μM
B1WBY8_RAT B1WBY8 Histone Deacetylase 2, Rat 165 0.50 Binding ≤ 10μM
HDAC3_HUMAN O15379 Histone Deacetylase 3, Human 10 0.59 Binding ≤ 10μM
HDAC3_RAT Q6P6W3 Histone Deacetylase 3, Rat 165 0.50 Binding ≤ 10μM
HDAC4_HUMAN P56524 Histone Deacetylase 4, Human 10 0.59 Binding ≤ 10μM
HDAC4_RAT Q99P99 Histone Deacetylase 4, Rat 165 0.50 Binding ≤ 10μM
HDAC5_HUMAN Q9UQL6 Histone Deacetylase 5, Human 10 0.59 Binding ≤ 10μM
Q5RJZ2_RAT Q5RJZ2 Histone Deacetylase 5, Rat 165 0.50 Binding ≤ 10μM
Q99P97_RAT Q99P97 Histone Deacetylase 6, Rat 165 0.50 Binding ≤ 10μM
HDAC6_HUMAN Q9UBN7 Histone Deacetylase 6, Human 1 0.66 Binding ≤ 10μM
HDAC7_RAT Q99P96 Histone Deacetylase 7, Rat 165 0.50 Binding ≤ 10μM
HDAC7_HUMAN Q8WUI4 Histone Deacetylase 7, Human 10 0.59 Binding ≤ 10μM
HDAC8_HUMAN Q9BY41 Histone Deacetylase 8, Human 10 0.59 Binding ≤ 10μM
HDAC9_HUMAN Q9UKV0 Histone Deacetylase 9, Human 10 0.59 Binding ≤ 10μM
Q9ZTP8_MAIZE Q9ZTP8 Histone Deacetylase HD1B, Maize 28 0.56 Binding ≤ 10μM
Q94F81_MAIZE Q94F81 Histone Deacetylase HD2, Maize 1000 0.44 Binding ≤ 10μM
HDAH_ALCSD Q70I53 Histone Deacetylase-like Amidohydrolase, Alcsd 1000 0.44 Binding ≤ 10μM
NCOR2_HUMAN Q9Y618 Nuclear Receptor Corepressor 2, Human 18.8 0.57 Binding ≤ 10μM
Z81034 Z81034 A2780 (Ovarian Carcinoma Cells) 1620 0.43 Functional ≤ 10μM
Z103205 Z103205 A431 4200 0.40 Functional ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 1800 0.42 Functional ≤ 10μM
Z80054 Z80054 Caco-2 (Colon Adenocarcinoma Cells) 8100 0.38 Functional ≤ 10μM
Z80064 Z80064 CCRF-CEM (T-cell Leukemia) 800 0.45 Functional ≤ 10μM
Z80874 Z80874 CEM (T-cell Leukemia) 1900 0.42 Functional ≤ 10μM
Z80125 Z80125 DU-145 (Prostate Carcinoma) 1600 0.43 Functional ≤ 10μM
Z80838 Z80838 EOL1 (Eosinophilic Cells) 1000 0.44 Functional ≤ 10μM
Z80857 Z80857 Friend Leukemia Cell Line 990 0.44 Functional ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 1000 0.44 Functional ≤ 10μM
Z81335 Z81335 HCT-15 (Colon Adenocarcinoma Cells) 3900 0.40 Functional ≤ 10μM
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 1500 0.43 Functional ≤ 10μM
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 0.6 0.68 Functional ≤ 10μM
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 125 0.51 Functional ≤ 10μM
HDA10_HUMAN Q969S8 Histone Deacetylase 10, Human 7200 0.38 Functional ≤ 10μM
HDA11_HUMAN Q96DB2 Histone Deacetylase 11, Human 7200 0.38 Functional ≤ 10μM
HDAC2_HUMAN Q92769 Histone Deacetylase 2, Human 28 0.56 Functional ≤ 10μM
HDAC3_HUMAN O15379 Histone Deacetylase 3, Human 28 0.56 Functional ≤ 10μM
HDAC4_HUMAN P56524 Histone Deacetylase 4, Human 178 0.50 Functional ≤ 10μM
HDAC5_HUMAN Q9UQL6 Histone Deacetylase 5, Human 178 0.50 Functional ≤ 10μM
HDAC6_HUMAN Q9UBN7 Histone Deacetylase 6, Human 7200 0.38 Functional ≤ 10μM
HDAC7_HUMAN Q8WUI4 Histone Deacetylase 7, Human 178 0.50 Functional ≤ 10μM
HDAC8_HUMAN Q9BY41 Histone Deacetylase 8, Human 28 0.56 Functional ≤ 10μM
HDAC9_HUMAN Q9UKV0 Histone Deacetylase 9, Human 178 0.50 Functional ≤ 10μM
Q94F81_MAIZE Q94F81 Histone Deacetylase HD2, Maize 50 0.54 Functional ≤ 10μM
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 1200 0.44 Functional ≤ 10μM
Z80164 Z80164 HT-1080 (Fibrosarcoma Cells) 2.4 0.64 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 2000 0.42 Functional ≤ 10μM
Z81072 Z81072 Jurkat (Acute Leukemic T-cells) 2300 0.42 Functional ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 2200 0.42 Functional ≤ 10μM
Z81170 Z81170 LNCaP (Prostate Carcinoma) 1000 0.44 Functional ≤ 10μM
Z81184 Z81184 LOX IMVI (Melanoma Cells) 1300 0.43 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 1150 0.44 Functional ≤ 10μM
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 1180 0.44 Functional ≤ 10μM
Z81245 Z81245 MDA-MB-435 (Breast Carcinoma Cells) 1900 0.42 Functional ≤ 10μM
Z80244 Z80244 MDA-MB-468 (Breast Adenocarcinoma) 1300 0.43 Functional ≤ 10μM
Z80877 Z80877 NCI-H1299 (Non-small Cell Lung Carcinoma) 550 0.46 Functional ≤ 10μM
Z103348 Z103348 NCI-H2122 7500 0.38 Functional ≤ 10μM
Z81280 Z81280 NCI-H226 (Non-small Cell Lung Carcinoma Cells) 2600 0.41 Functional ≤ 10μM
Z81281 Z81281 NCI-H23 (Non-small Cell Lung Carcinoma Cells) 383 0.47 Functional ≤ 10μM
Z80322 Z80322 NCI-H358 (Lung Carcinama Cells) 2500 0.41 Functional ≤ 10μM
Z81024 Z81024 NCI-H460 (Non-small Cell Lung Carcinoma) 3448 0.40 Functional ≤ 10μM
Z81283 Z81283 NCI-H522 (Non-small Cell Lung Carcinoma Cells) 832 0.45 Functional ≤ 10μM
Z80896 Z80896 NCI-H69 (Small Cell Lung Carcinoma Cells) 2060 0.42 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 1210 0.44 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 109.7 0.51 Functional ≤ 10μM
Z50136 Z50136 Plasmodium Falciparum (isolate FcB1 / Columbia) 820 0.45 Functional ≤ 10μM
Z102015 Z102015 Plasmodium Vivax 147 0.50 Functional ≤ 10μM
Z80418 Z80418 RAW264.7 (Monocytic-macrophage Leukemia Cells) 1880 0.42 Functional ≤ 10μM
Z80475 Z80475 SK-BR-3 (Breast Adenocarcinoma) 1190 0.44 Functional ≤ 10μM
Z80493 Z80493 SK-OV-3 (Ovarian Carcinoma Cells) 2200 0.42 Functional ≤ 10μM
Z80513 Z80513 SQ20B 3000 0.41 Functional ≤ 10μM
Z80514 Z80514 St-4 (Stomach Carcinoma Cells) 5200 0.39 Functional ≤ 10μM
Z81331 Z81331 SW-620 (Colon Adenocarcinoma Cells) 600 0.46 Functional ≤ 10μM
Z80957 Z80957 HMEC (Microvascular Endothelial Cells) 1300 0.43 ADME/T ≤ 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) 2.47 4.41 -18.87 3 5 0 78 264.325 8 ↓

Analogs

22055740
22055740
22055744
22055744
40878655
40878655

Draw Identity 99% 90% 80% 70%

Popular Name: CAPECITABINE CAPECITABINE

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.88 0.22 -16.78 3 9 0 123 359.354 7 ↓

Analogs

11616162
11616162

Draw Identity 99% 90% 80% 70%

Popular Name: Capecitabine Capecitabine

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.88 -6.22 -19.62 3 9 0 122 359.354 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Gefitinib Gefitinib

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ABCG2-1-E ATP-binding Cassette Sub-family G Member 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 1260 0.27 Binding ≤ 10μM
ABL1-1-E Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic Eukaryotes 1200 0.27 Binding ≤ 10μM
BLK-1-E Tyrosine-protein Kinase BLK (cluster #1 Of 1), Eukaryotic Eukaryotes 1200 0.27 Binding ≤ 10μM
CTRO-1-E Citron Rho-interacting Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 1300 0.27 Binding ≤ 10μM
DAPK3-1-E Death-associated Protein Kinase 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 5700 0.24 Binding ≤ 10μM
DMPK-1-E Myotonin-protein Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 6900 0.23 Binding ≤ 10μM
EGFR-3-E Epidermal Growth Factor Receptor ErbB1 (cluster #3 Of 4), Eukaryotic Eukaryotes 70 0.32 Binding ≤ 10μM
EPHA1-1-E Ephrin Type-A Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 0.24 Binding ≤ 10μM
EPHA6-1-E Ephrin Type-A Receptor 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 590 0.28 Binding ≤ 10μM
EPHA8-1-E Ephrin Type-A Receptor 8 (cluster #1 Of 1), Eukaryotic Eukaryotes 1800 0.26 Binding ≤ 10μM
EPHB1-1-E Ephrin Type-B Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 7300 0.23 Binding ≤ 10μM
EPHB4-1-E Ephrin Type-B Receptor 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.27 Binding ≤ 10μM
ERBB2-2-E Receptor Protein-tyrosine Kinase ErbB-2 (cluster #2 Of 3), Eukaryotic Eukaryotes 3500 0.25 Binding ≤ 10μM
FLT3-1-E Tyrosine-protein Kinase Receptor FLT3 (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 0.25 Binding ≤ 10μM
FRK-1-E Tyrosine-protein Kinase FRK (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.26 Binding ≤ 10μM
GAK-1-E Serine/threonine-protein Kinase GAK (cluster #1 Of 2), Eukaryotic Eukaryotes 7 0.37 Binding ≤ 10μM
HCK-1-E Tyrosine-protein Kinase HCK (cluster #1 Of 1), Eukaryotic Eukaryotes 4400 0.24 Binding ≤ 10μM
IRAK3-1-E Interleukin-1 Receptor-associated Kinase 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 1500 0.26 Binding ≤ 10μM
KC1E-1-E Casein Kinase I Epsilon (cluster #1 Of 2), Eukaryotic Eukaryotes 430 0.29 Binding ≤ 10μM
KIT-1-E Stem Cell Growth Factor Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4300 0.24 Binding ≤ 10μM
LCK-1-E Tyrosine-protein Kinase LCK (cluster #1 Of 4), Eukaryotic Eukaryotes 630 0.28 Binding ≤ 10μM
LYN-1-E Tyrosine-protein Kinase Lyn (cluster #1 Of 1), Eukaryotic Eukaryotes 990 0.27 Binding ≤ 10μM
MK04-1-E Mitogen-activated Protein Kinase 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 3100 0.25 Binding ≤ 10μM
MK06-1-E Mitogen-activated Protein Kinase 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 1600 0.26 Binding ≤ 10μM
MK09-1-E C-Jun N-terminal Kinase 2 (cluster #1 Of 3), Eukaryotic Eukaryotes 1400 0.26 Binding ≤ 10μM
MK10-1-E C-Jun N-terminal Kinase 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 3200 0.25 Binding ≤ 10μM
MKNK1-1-E MAP Kinase-interacting Serine/threonine-protein Kinase MNK1 (cluster #1 Of 1), Eukaryotic Eukaryotes 290 0.30 Binding ≤ 10μM
MKNK2-1-E MAP Kinase Signal-integrating Kinase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 360 0.29 Binding ≤ 10μM
MYLK2-1-E Myosin Light Chain Kinase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1900 0.26 Binding ≤ 10μM
PHKG1-1-E Phosphorylase Kinase Gamma Subunit 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 3700 0.25 Binding ≤ 10μM
PHKG2-1-E Phosphorylase Kinase Gamma Subunit 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 6400 0.23 Binding ≤ 10μM
PIM3-1-E Serine/threonine-protein Kinase PIM3 (cluster #1 Of 1), Eukaryotic Eukaryotes 5800 0.24 Binding ≤ 10μM
RET-1-E Tyrosine-protein Kinase Receptor RET (cluster #1 Of 1), Eukaryotic Eukaryotes 1700 0.26 Binding ≤ 10μM
RIPK2-1-E Serine/threonine-protein Kinase RIPK2 (cluster #1 Of 1), Eukaryotic Eukaryotes 800 0.28 Binding ≤ 10μM
SIK2-1-E Serine/threonine-protein Kinase SIK2 (cluster #1 Of 1), Eukaryotic Eukaryotes 2100 0.26 Binding ≤ 10μM
SLK-1-E Serine/threonine-protein Kinase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 920 0.27 Binding ≤ 10μM
SRC-1-E Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic Eukaryotes 5000 0.24 Binding ≤ 10μM
ST17A-1-E Serine/threonine-protein Kinase 17A (cluster #1 Of 2), Eukaryotic Eukaryotes 2900 0.25 Binding ≤ 10μM
ST17B-1-E Serine/threonine-protein Kinase 17B (cluster #1 Of 1), Eukaryotic Eukaryotes 6500 0.23 Binding ≤ 10μM
STK10-1-E Serine/threonine-protein Kinase 10 (cluster #1 Of 1), Eukaryotic Eukaryotes 870 0.27 Binding ≤ 10μM
TBA1A-2-E Tubulin Alpha-3 Chain (cluster #2 Of 3), Eukaryotic Eukaryotes 410 0.29 Binding ≤ 10μM
TXK-1-E Tyrosine-protein Kinase TXK (cluster #1 Of 1), Eukaryotic Eukaryotes 6000 0.24 Binding ≤ 10μM
ULK3-1-E Serine/threonine-protein Kinase ULK3 (cluster #1 Of 2), Eukaryotic Eukaryotes 1400 0.26 Binding ≤ 10μM
VGFR2-1-E Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 1900 0.26 Binding ≤ 10μM
EGFR-1-E Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 2), Eukaryotic Eukaryotes 80 0.32 Functional ≤ 10μM
ERBB2-2-E Receptor Protein-tyrosine Kinase ErbB-2 (cluster #2 Of 3), Eukaryotic Eukaryotes 599 0.28 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 9800 0.23 Functional ≤ 10μM
Z80186-9-O K562 (Erythroleukemia Cells) (cluster #9 Of 11), Other Other 9360 0.23 Functional ≤ 10μM
Z80188-1-O KB 3-1 (Cervical Epithelial Carcinoma Cells) (cluster #1 Of 2), Other Other 80 0.32 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 1000 0.27 Functional ≤ 10μM
Z80262-1-O NCI-H1975 (Bronchoalveolar Carcinoma Cells) (cluster #1 Of 1), Other Other 8260 0.23 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 7400 0.23 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 7000 0.23 Functional ≤ 10μM
Z80961-1-O HN5 (Squamous Cell Carcinoma) (cluster #1 Of 1), Other Other 10 0.36 Functional ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 80 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KC1E_HUMAN P49674 Casein Kinase I Epsilon, Human 430 0.29 Binding ≤ 1μM
EPHA6_HUMAN Q9UF33 Ephrin Type-A Receptor 6, Human 590 0.28 Binding ≤ 1μM
EPHB4_HUMAN P54760 Ephrin Type-B Receptor 4, Human 1000 0.27 Binding ≤ 1μM
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 0.4 0.42 Binding ≤ 1μM
MKNK2_HUMAN Q9HBH9 MAP Kinase Signal-integrating Kinase 2, Human 360 0.29 Binding ≤ 1μM
MKNK1_HUMAN Q9BUB5 MAP Kinase-interacting Serine/threonine-protein Kinase MNK1, Human 290 0.30 Binding ≤ 1μM
ERBB2_HUMAN P04626 Receptor Protein-tyrosine Kinase ErbB-2, Human 240 0.30 Binding ≤ 1μM
STK10_HUMAN O94804 Serine/threonine-protein Kinase 10, Human 470 0.29 Binding ≤ 1μM
SLK_HUMAN Q9H2G2 Serine/threonine-protein Kinase 2, Human 920 0.27 Binding ≤ 1μM
GAK_HUMAN O14976 Serine/threonine-protein Kinase GAK, Human 13 0.36 Binding ≤ 1μM
RIPK2_HUMAN O43353 Serine/threonine-protein Kinase RIPK2, Human 530 0.28 Binding ≤ 1μM
TBA1A_RAT P68370 Tubulin Alpha-1 Chain, Rat 410 0.29 Binding ≤ 1μM
HCK_HUMAN P08631 Tyrosine-protein Kinase HCK, Human 110 0.31 Binding ≤ 1μM
LCK_HUMAN P06239 Tyrosine-protein Kinase LCK, Human 630 0.28 Binding ≤ 1μM
LYN_HUMAN P07948 Tyrosine-protein Kinase Lyn, Human 990 0.27 Binding ≤ 1μM
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 1000 0.27 Binding ≤ 1μM
ABCG2_HUMAN Q9UNQ0 ATP-binding Cassette Sub-family G Member 2, Human 1100 0.27 Binding ≤ 10μM
MK09_HUMAN P45984 C-Jun N-terminal Kinase 2, Human 1400 0.26 Binding ≤ 10μM
MK10_HUMAN P53779 C-Jun N-terminal Kinase 3, Human 2300 0.25 Binding ≤ 10μM
KC1E_HUMAN P49674 Casein Kinase I Epsilon, Human 2000 0.26 Binding ≤ 10μM
CTRO_HUMAN O14578 Citron Rho-interacting Kinase, Human 1300 0.27 Binding ≤ 10μM
DAPK3_HUMAN O43293 Death-associated Protein Kinase 3, Human 5700 0.24 Binding ≤ 10μM
EPHA1_HUMAN P21709 Ephrin Type-A Receptor 1, Human 4000 0.24 Binding ≤ 10μM
EPHA6_HUMAN Q9UF33 Ephrin Type-A Receptor 6, Human 1400 0.26 Binding ≤ 10μM
EPHA8_HUMAN P29322 Ephrin Type-A Receptor 8, Human 1800 0.26 Binding ≤ 10μM
EPHB1_HUMAN P54762 Ephrin Type-B Receptor 1, Human 7300 0.23 Binding ≤ 10μM
EPHB4_HUMAN P54760 Ephrin Type-B Receptor 4, Human 1000 0.27 Binding ≤ 10μM
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 0.4 0.42 Binding ≤ 10μM
IRAK3_HUMAN Q9Y616 Interleukin-1 Receptor-associated Kinase 3, Human 1500 0.26 Binding ≤ 10μM
MKNK2_HUMAN Q9HBH9 MAP Kinase Signal-integrating Kinase 2, Human 1200 0.27 Binding ≤ 10μM
MKNK1_HUMAN Q9BUB5 MAP Kinase-interacting Serine/threonine-protein Kinase MNK1, Human 290 0.30 Binding ≤ 10μM
MK04_HUMAN P31152 Mitogen-activated Protein Kinase 4, Human 3100 0.25 Binding ≤ 10μM
MK06_HUMAN Q16659 Mitogen-activated Protein Kinase 6, Human 1600 0.26 Binding ≤ 10μM
MYLK2_HUMAN Q9H1R3 Myosin Light Chain Kinase 2, Human 1900 0.26 Binding ≤ 10μM
DMPK_HUMAN Q09013 Myotonin-protein Kinase, Human 6900 0.23 Binding ≤ 10μM
PHKG1_HUMAN Q16816 Phosphorylase Kinase Gamma Subunit 1, Human 3700 0.25 Binding ≤ 10μM
PHKG2_HUMAN P15735 Phosphorylase Kinase Gamma Subunit 2, Human 6400 0.23 Binding ≤ 10μM
ERBB2_HUMAN P04626 Receptor Protein-tyrosine Kinase ErbB-2, Human 1100 0.27 Binding ≤ 10μM
STK10_HUMAN O94804 Serine/threonine-protein Kinase 10, Human 470 0.29 Binding ≤ 10μM
ST17A_HUMAN Q9UEE5 Serine/threonine-protein Kinase 17A, Human 2000 0.26 Binding ≤ 10μM
ST17B_HUMAN O94768 Serine/threonine-protein Kinase 17B, Human 3800 0.24 Binding ≤ 10μM
SLK_HUMAN Q9H2G2 Serine/threonine-protein Kinase 2, Human 1100 0.27 Binding ≤ 10μM
GAK_HUMAN O14976 Serine/threonine-protein Kinase GAK, Human 13 0.36 Binding ≤ 10μM
PIM3_HUMAN Q86V86 Serine/threonine-protein Kinase PIM3, Human 5800 0.24 Binding ≤ 10μM
RIPK2_HUMAN O43353 Serine/threonine-protein Kinase RIPK2, Human 530 0.28 Binding ≤ 10μM
SIK2_HUMAN Q9H0K1 Serine/threonine-protein Kinase SIK2, Human 2100 0.26 Binding ≤ 10μM
KIT_HUMAN P10721 Stem Cell Growth Factor Receptor, Human 4300 0.24 Binding ≤ 10μM
TBA1A_RAT P68370 Tubulin Alpha-1 Chain, Rat 410 0.29 Binding ≤ 10μM
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 1200 0.27 Binding ≤ 10μM
BLK_HUMAN P51451 Tyrosine-protein Kinase BLK, Human 1200 0.27 Binding ≤ 10μM
FRK_HUMAN P42685 Tyrosine-protein Kinase FRK, Human 2000 0.26 Binding ≤ 10μM
HCK_HUMAN P08631 Tyrosine-protein Kinase HCK, Human 110 0.31 Binding ≤ 10μM
LCK_HUMAN P06239 Tyrosine-protein Kinase LCK, Human 1100 0.27 Binding ≤ 10μM
LYN_HUMAN P07948 Tyrosine-protein Kinase Lyn, Human 990 0.27 Binding ≤ 10μM
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 1000 0.27 Binding ≤ 10μM
RET_HUMAN P07949 Tyrosine-protein Kinase Receptor RET, Human 1700 0.26 Binding ≤ 10μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 1100 0.27 Binding ≤ 10μM
TXK_HUMAN P42681 Tyrosine-protein Kinase TXK, Human 6000 0.24 Binding ≤ 10μM
ULK3_MOUSE Q3U3Q1 ULK3 Kinase, Mouse 1400 0.26 Binding ≤ 10μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 1900 0.26 Binding ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 7000 0.23 Functional ≤ 10μM
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 14.4 0.35 Functional ≤ 10μM
Z80961 Z80961 HN5 (Squamous Cell Carcinoma) 10 0.36 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 9800 0.23 Functional ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 9360 0.23 Functional ≤ 10μM
Z81115 Z81115 KB (Squamous Cell Carcinoma) 54 0.33 Functional ≤ 10μM
Z80188 Z80188 KB 3-1 (Cervical Epithelial Carcinoma Cells) 380 0.29 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 1000 0.27 Functional ≤ 10μM
Z80262 Z80262 NCI-H1975 (Bronchoalveolar Carcinoma Cells) 8260 0.23 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 7400 0.23 Functional ≤ 10μM
ERBB2_HUMAN P04626 Receptor Protein-tyrosine Kinase ErbB-2, Human 1604 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) 4.19 8.75 -11.24 1 7 0 69 446.91 8 ↓
Mid Mid (pH 6-8) 3.93 9.92 -78.3 3 7 2 75 448.926 7 ↓

Analogs

44699428
44699428
44699430
44699430

Draw Identity 99% 90% 80% 70%

Popular Name: ANASTROZOLE ANASTROZOLE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 600 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 1.5 0.56 Binding ≤ 1μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 1.5 0.56 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.85 11.46 -17.13 0 5 0 78 293.374 4 ↓

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catalog.name = msspectrum
filter.purchasability = purchasable

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