UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4252553
4252553
13521995
13521995
4097193
4097193

Draw Identity 99% 90% 80% 70%

Popular Name: 2',4',6'-trihydroxychalcone 2',4',6'-trihydroxychalcone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MDR1-1-E P-glycoprotein 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 4600 0.39 Binding ≤ 10μM
MDR2-1-E P-glycoprotein 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 4600 0.39 Binding ≤ 10μM
MDR3-1-E P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 4600 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) 3.17 0.94 -11.08 3 4 0 78 256.257 3 ↓
Hi High (pH 8-9.5) 3.17 1.72 -48.76 2 4 -1 81 255.249 3 ↓
Hi High (pH 8-9.5) 3.17 1.72 -45.68 2 4 -1 81 255.249 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Kaempferol Kaempferol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NANH-1-B Sialidase (cluster #1 Of 1), Bacterial Bacteria 8000 0.34 Binding ≤ 10μM
ABCG2-1-E ATP-binding Cassette Sub-family G Member 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 6200 0.35 Binding ≤ 10μM
AHR-1-E Aryl Hydrocarbon Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 28 0.50 Binding ≤ 10μM
ALDR-1-E Aldose Reductase (cluster #1 Of 5), Eukaryotic Eukaryotes 1330 0.39 Binding ≤ 10μM
CP1B1-1-E Cytochrome P450 1B1 (cluster #1 Of 1), Eukaryotic Eukaryotes 47 0.49 Binding ≤ 10μM
DHB1-1-E Estradiol 17-beta-dehydrogenase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1050 0.40 Binding ≤ 10μM
DHB2-1-E Estradiol 17-beta-dehydrogenase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 360 0.43 Binding ≤ 10μM
GSK3A-1-E Glycogen Synthase Kinase-3 Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 3500 0.36 Binding ≤ 10μM
GSK3B-7-E Glycogen Synthase Kinase-3 Beta (cluster #7 Of 7), Eukaryotic Eukaryotes 3500 0.36 Binding ≤ 10μM
LOX15-1-E Arachidonate 15-lipoxygenase (cluster #1 Of 5), Eukaryotic Eukaryotes 2200 0.38 Binding ≤ 10μM
LOX5-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic Eukaryotes 2700 0.37 Binding ≤ 10μM
MDR3-1-E P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 6700 0.34 Binding ≤ 10μM
MRP1-1-E Multidrug Resistance-associated Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2400 0.37 Binding ≤ 10μM
NOX4-1-E NADPH Oxidase 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 1200 0.39 Binding ≤ 10μM
Q965D6-1-E 3-oxoacyl-acyl-carrier Protein Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 4000 0.36 Binding ≤ 10μM
XDH-2-E Xanthine Dehydrogenase (cluster #2 Of 2), Eukaryotic Eukaryotes 1060 0.40 Binding ≤ 10μM
ANDR-1-E Androgen Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 9700 0.33 Functional ≤ 10μM
CP1A1-1-E Cytochrome P450 1A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 750 0.41 ADME/T ≤ 10μM
CP1A2-1-E Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 716 0.41 ADME/T ≤ 10μM
CP1B1-1-E Cytochrome P450 1B1 (cluster #1 Of 3), Eukaryotic Eukaryotes 43 0.49 ADME/T ≤ 10μM
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 6000 0.35 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) 2.17 -0.82 -11.52 4 6 0 111 286.239 1 ↓
Mid Mid (pH 6-8) 2.43 -0.55 -41.88 3 6 -1 114 285.231 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Galangin Galangin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 863 0.42 Binding ≤ 10μM
AA2AR-3-E Adenosine A2a Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 966 0.42 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 966 0.42 Binding ≤ 10μM
AA3R-4-E Adenosine Receptor A3 (cluster #4 Of 6), Eukaryotic Eukaryotes 3150 0.39 Binding ≤ 10μM
CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 6900 0.36 Binding ≤ 10μM
CP1B1-1-E Cytochrome P450 1B1 (cluster #1 Of 1), Eukaryotic Eukaryotes 25 0.53 Binding ≤ 10μM
MDR3-1-E P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 5900 0.37 Binding ≤ 10μM
XDH-2-E Xanthine Dehydrogenase (cluster #2 Of 2), Eukaryotic Eukaryotes 1800 0.40 Binding ≤ 10μM
CP1A1-1-E Cytochrome P450 1A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 77 0.50 ADME/T ≤ 10μM
CP1A2-1-E Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 40 0.52 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) 2.65 2.03 -10.35 3 5 0 91 270.24 1 ↓
Hi High (pH 8-9.5) 2.65 2.85 -56.02 2 5 -1 94 269.232 1 ↓

Analogs

4175443
4175443
4252553
4252553
13521995
13521995
3869607
3869607
3869608
3869608

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Popular Name: naringenin chalcone naringenin chalcone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MDR1-1-E P-glycoprotein 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 4800 0.37 Binding ≤ 10μM
MDR2-1-E P-glycoprotein 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 4800 0.37 Binding ≤ 10μM
MDR3-1-E P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 4800 0.37 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) 2.69 -1.89 -12.49 4 5 0 98 272.256 3 ↓
Hi High (pH 8-9.5) 2.69 -1.11 -46.77 3 5 -1 101 271.248 3 ↓
Hi High (pH 8-9.5) 2.69 -1.11 -49.01 3 5 -1 101 271.248 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: KAEMPFERIDE KAEMPFERIDE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP1B1-1-E Cytochrome P450 1B1 (cluster #1 Of 1), Eukaryotic Eukaryotes 25 0.48 Binding ≤ 10μM
MDR3-2-E P-glycoprotein 3 (cluster #2 Of 2), Eukaryotic Eukaryotes 5000 0.34 Binding ≤ 10μM
CP1A1-1-E Cytochrome P450 1A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 88 0.45 ADME/T ≤ 10μM
CP1A2-1-E Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 509 0.40 ADME/T ≤ 10μM
CP1B1-1-E Cytochrome P450 1B1 (cluster #1 Of 3), Eukaryotic Eukaryotes 6 0.52 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) 2.71 1.23 -17.9 3 6 0 100 300.266 2 ↓
Hi High (pH 8-9.5) 2.71 2.24 -58.82 2 6 -1 103 299.258 2 ↓

Analogs

3831448
3831448
4016718
4016718
5339605
5339605
8552019
8552019
14984516
14984516

Draw Identity 99% 90% 80% 70%

Popular Name: Silymarin Silymarin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH1-1-E Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic Eukaryotes 1490 0.23 Binding ≤ 10μM
CAH12-2-E Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic Eukaryotes 9050 0.20 Binding ≤ 10μM
CAH13-1-E Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic Eukaryotes 4820 0.21 Binding ≤ 10μM
CAH15-4-E Carbonic Anhydrase 15 (cluster #4 Of 6), Eukaryotic Eukaryotes 650 0.25 Binding ≤ 10μM
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 2510 0.22 Binding ≤ 10μM
CAH3-2-E Carbonic Anhydrase III (cluster #2 Of 6), Eukaryotic Eukaryotes 6430 0.21 Binding ≤ 10μM
CAH4-3-E Carbonic Anhydrase IV (cluster #3 Of 16), Eukaryotic Eukaryotes 8960 0.20 Binding ≤ 10μM
CAH5A-6-E Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic Eukaryotes 4080 0.22 Binding ≤ 10μM
CAH5B-4-E Carbonic Anhydrase VB (cluster #4 Of 9), Eukaryotic Eukaryotes 4560 0.21 Binding ≤ 10μM
CAH6-1-E Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic Eukaryotes 9700 0.20 Binding ≤ 10μM
CAH7-2-E Carbonic Anhydrase VII (cluster #2 Of 8), Eukaryotic Eukaryotes 4710 0.21 Binding ≤ 10μM
MDR3-1-E P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 6800 0.21 Binding ≤ 10μM
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 5000 0.21 ADME/T ≤ 10μM
Z81057-1-O HUVEC (Umbilical Vein Endothelial Cells) (cluster #1 Of 4), Other Other 9990 0.20 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) 1.47 -8.69 -16.42 5 10 0 155 482.441 4 ↓

Analogs

4016718
4016718
5339605
5339605
8552019
8552019
17044428
17044428
17044430
17044430

Draw Identity 99% 90% 80% 70%

Popular Name: Silybin [22888-70-6]; (Silymarin) Silybin [22888-70-6]; (Silymarin)

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH1-1-E Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic Eukaryotes 1490 0.23 Binding ≤ 10μM
CAH12-2-E Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic Eukaryotes 9050 0.20 Binding ≤ 10μM
CAH13-1-E Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic Eukaryotes 4820 0.21 Binding ≤ 10μM
CAH15-4-E Carbonic Anhydrase 15 (cluster #4 Of 6), Eukaryotic Eukaryotes 650 0.25 Binding ≤ 10μM
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 2510 0.22 Binding ≤ 10μM
CAH3-2-E Carbonic Anhydrase III (cluster #2 Of 6), Eukaryotic Eukaryotes 6430 0.21 Binding ≤ 10μM
CAH4-3-E Carbonic Anhydrase IV (cluster #3 Of 16), Eukaryotic Eukaryotes 8960 0.20 Binding ≤ 10μM
CAH5A-6-E Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic Eukaryotes 4080 0.22 Binding ≤ 10μM
CAH5B-4-E Carbonic Anhydrase VB (cluster #4 Of 9), Eukaryotic Eukaryotes 4560 0.21 Binding ≤ 10μM
CAH6-1-E Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic Eukaryotes 9700 0.20 Binding ≤ 10μM
CAH7-2-E Carbonic Anhydrase VII (cluster #2 Of 8), Eukaryotic Eukaryotes 4710 0.21 Binding ≤ 10μM
MDR3-1-E P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 6800 0.21 Binding ≤ 10μM
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 5000 0.21 ADME/T ≤ 10μM
Z81057-1-O HUVEC (Umbilical Vein Endothelial Cells) (cluster #1 Of 4), Other Other 9990 0.20 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) 1.47 -8.74 -16.51 5 10 0 155 482.441 4 ↓

Analogs

4016718
4016718
5339605
5339605
8552019
8552019
17044428
17044428
17044430
17044430

Draw Identity 99% 90% 80% 70%

Popular Name: Silibinin Silibinin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH1-1-E Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic Eukaryotes 1490 0.23 Binding ≤ 10μM
CAH12-2-E Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic Eukaryotes 9050 0.20 Binding ≤ 10μM
CAH13-1-E Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic Eukaryotes 4820 0.21 Binding ≤ 10μM
CAH15-4-E Carbonic Anhydrase 15 (cluster #4 Of 6), Eukaryotic Eukaryotes 650 0.25 Binding ≤ 10μM
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 2510 0.22 Binding ≤ 10μM
CAH3-2-E Carbonic Anhydrase III (cluster #2 Of 6), Eukaryotic Eukaryotes 6430 0.21 Binding ≤ 10μM
CAH4-3-E Carbonic Anhydrase IV (cluster #3 Of 16), Eukaryotic Eukaryotes 8960 0.20 Binding ≤ 10μM
CAH5A-6-E Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic Eukaryotes 4080 0.22 Binding ≤ 10μM
CAH5B-4-E Carbonic Anhydrase VB (cluster #4 Of 9), Eukaryotic Eukaryotes 4560 0.21 Binding ≤ 10μM
CAH6-1-E Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic Eukaryotes 9700 0.20 Binding ≤ 10μM
CAH7-2-E Carbonic Anhydrase VII (cluster #2 Of 8), Eukaryotic Eukaryotes 4710 0.21 Binding ≤ 10μM
MDR3-1-E P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 6800 0.21 Binding ≤ 10μM
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 5000 0.21 ADME/T ≤ 10μM
Z81057-1-O HUVEC (Umbilical Vein Endothelial Cells) (cluster #1 Of 4), Other Other 9990 0.20 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) 1.47 -1.32 -16.67 5 10 0 155 482.441 4 ↓
Hi High (pH 8-9.5) 1.47 -0.33 -56.57 4 10 -1 158 481.433 4 ↓

Analogs

1530850
1530850
1554609
1554609

Draw Identity 99% 90% 80% 70%

Popular Name: Silybin Silybin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH1-1-E Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic Eukaryotes 1490 0.23 Binding ≤ 10μM
CAH12-2-E Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic Eukaryotes 9050 0.20 Binding ≤ 10μM
CAH13-1-E Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic Eukaryotes 4820 0.21 Binding ≤ 10μM
CAH15-4-E Carbonic Anhydrase 15 (cluster #4 Of 6), Eukaryotic Eukaryotes 650 0.25 Binding ≤ 10μM
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 2510 0.22 Binding ≤ 10μM
CAH3-2-E Carbonic Anhydrase III (cluster #2 Of 6), Eukaryotic Eukaryotes 6430 0.21 Binding ≤ 10μM
CAH4-3-E Carbonic Anhydrase IV (cluster #3 Of 16), Eukaryotic Eukaryotes 8960 0.20 Binding ≤ 10μM
CAH5A-6-E Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic Eukaryotes 4080 0.22 Binding ≤ 10μM
CAH5B-4-E Carbonic Anhydrase VB (cluster #4 Of 9), Eukaryotic Eukaryotes 4560 0.21 Binding ≤ 10μM
CAH6-1-E Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic Eukaryotes 9700 0.20 Binding ≤ 10μM
CAH7-2-E Carbonic Anhydrase VII (cluster #2 Of 8), Eukaryotic Eukaryotes 4710 0.21 Binding ≤ 10μM
MDR3-1-E P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 6800 0.21 Binding ≤ 10μM
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 5000 0.21 ADME/T ≤ 10μM
Z81057-1-O HUVEC (Umbilical Vein Endothelial Cells) (cluster #1 Of 4), Other Other 9990 0.20 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) 1.47 -1.49 -26.41 5 10 0 155 482.441 4 ↓
Hi High (pH 8-9.5) 1.47 -0.48 -66.96 4 10 -1 158 481.433 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Clotrimazole Clotrimazole

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AMPC-1-B Beta-lactamase (cluster #1 Of 6), Bacterial Bacteria 6 0.46 Binding ≤ 10μM
CP51-1-B Sterol 14-alpha Demethylase (cluster #1 Of 2), Bacterial Bacteria 200 0.38 Binding ≤ 10μM
CP17A-1-E Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic Eukaryotes 82 0.40 Binding ≤ 10μM
CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 2 0.49 Binding ≤ 10μM
CP51A-1-E Cytochrome P450 51 (cluster #1 Of 2), Eukaryotic Eukaryotes 130 0.39 Binding ≤ 10μM
KCNA3-1-E Voltage-gated Potassium Channel Subunit Kv1.3 (cluster #1 Of 3), Eukaryotic Eukaryotes 6000 0.29 Binding ≤ 10μM
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 3020 0.31 Binding ≤ 10μM
KCNN4-1-E Intermediate Conductance Calcium-activated Potassium Channel Protein 4 (cluster #1 Of 2), Eukaryotic Eukaryotes 70 0.40 Binding ≤ 10μM
MDHM-1-E Malate Dehydrogenase, Mitochondrial (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.49 Binding ≤ 10μM
MDR1-1-E P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 6700 0.29 Functional ≤ 10μM
MDR3-1-E P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 4800 0.30 Functional ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 50 0.41 ADME/T ≤ 10μM
Q96W81-1-F 14-alpha Sterol Demethylase (cluster #1 Of 1), Fungal Fungi 103 0.39 Binding ≤ 10μM
Q4WNT5-1-O 14-alpha Sterol Demethylase Cyp51A (cluster #1 Of 1), Other Other 4790 0.30 Binding ≤ 10μM
Z50380-1-O Mycobacterium Smegmatis (cluster #1 Of 4), Other Other 6540 0.29 Functional ≤ 10μM
Z50425-9-O Plasmodium Falciparum (cluster #9 Of 22), Other Other 60 0.40 Functional ≤ 10μM
Z50426-1-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #1 Of 9), Other Other 250 0.37 Functional ≤ 10μM
Z80682-8-O A549 (Lung Carcinoma Cells) (cluster #8 Of 11), Other Other 5100 0.30 Functional ≤ 10μM
Z80951-2-O NIH3T3 (Fibroblasts) (cluster #2 Of 4), Other Other 630 0.35 Functional ≤ 10μM
Z80936-1-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other Other 3000 0.31 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) 5.47 13.43 -5.78 0 2 0 18 344.845 4 ↓
Mid Mid (pH 6-8) 5.47 13.99 -28.18 1 2 1 19 345.853 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Pimozide Pimozide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT6R-1-E Serotonin 6 (5-HT6) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 71 0.29 Binding ≤ 10μM
5HT7R-1-E Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 1 0.37 Binding ≤ 10μM
CAC1G-1-E Voltage-gated T-type Calcium Channel Alpha-1G Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 40 0.30 Binding ≤ 10μM
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
DRD4-3-E Dopamine D4 Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 7300 0.21 Binding ≤ 10μM
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 3760 0.22 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 990 0.25 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 372 0.26 Binding ≤ 10μM
SCN2A-2-E Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 340 0.27 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 2), Eukaryotic Eukaryotes 18 0.32 Functional ≤ 10μM
MDR1-1-E P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 800 0.25 Functional ≤ 10μM
MDR3-1-E P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 4900 0.22 Functional ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 9700 0.21 ADME/T ≤ 10μM
DRD2-7-E Dopamine D2 Receptor (cluster #7 Of 24), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 6310 0.21 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) 5.62 15.68 -51.49 2 4 1 42 462.564 7 ↓

Analogs

19796087
19796087

Draw Identity 99% 90% 80% 70%

Popular Name: Nicardipine hydrochloride Nicardipine hydrochloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 3250 0.22 Binding ≤ 10μM
ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1400 0.23 Binding ≤ 10μM
ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1400 0.23 Binding ≤ 10μM
ADA2C-1-E Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1400 0.23 Binding ≤ 10μM
CAC1C-1-E Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.33 Binding ≤ 10μM
CAC1D-1-E Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 7 0.33 Binding ≤ 10μM
CTRA-1-E Alpha-chymotrypsin (cluster #1 Of 4), Eukaryotic Eukaryotes 3 0.34 Binding ≤ 10μM
MDHM-1-E Malate Dehydrogenase, Mitochondrial (cluster #1 Of 2), Eukaryotic Eukaryotes 49 0.29 Binding ≤ 10μM
S29A1-1-E Equilibrative Nucleoside Transporter 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 5360 0.21 Binding ≤ 10μM
CAC1C-1-E Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.34 Functional ≤ 10μM
CAC1D-1-E Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.34 Functional ≤ 10μM
MDR1-1-E P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 950 0.24 Functional ≤ 10μM
MDR3-1-E P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 2500 0.22 Functional ≤ 10μM
TRPA1-4-E Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #4 Of 6), Eukaryotic Eukaryotes 500 0.25 Functional ≤ 10μM
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 280 0.26 ADME/T ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 420 0.26 ADME/T ≤ 10μM
Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 3600 0.22 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 5), Other Other 0 0.00 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 1995 0.23 Functional ≤ 10μM
Z50590-1-O Sus Scrofa (cluster #1 Of 1), Other Other 0 0.00 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 1400 0.23 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) 4.25 14.38 -38.25 1 9 0 121 479.533 10 ↓
Hi High (pH 8-9.5) 5.00 13.02 -15.82 1 9 0 114 479.533 11 ↓
Mid Mid (pH 6-8) 4.25 11.97 -39.15 0 9 -1 120 478.525 10 ↓

Analogs

601265
601265

Draw Identity 99% 90% 80% 70%

Popular Name: Nicardipine hydrochloride Nicardipine hydrochloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 3250 0.22 Binding ≤ 10μM
ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1400 0.23 Binding ≤ 10μM
ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1400 0.23 Binding ≤ 10μM
ADA2C-1-E Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1400 0.23 Binding ≤ 10μM
CAC1C-1-E Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.33 Binding ≤ 10μM
CAC1D-1-E Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 7 0.33 Binding ≤ 10μM
CTRA-1-E Alpha-chymotrypsin (cluster #1 Of 4), Eukaryotic Eukaryotes 3 0.34 Binding ≤ 10μM
MDHM-1-E Malate Dehydrogenase, Mitochondrial (cluster #1 Of 2), Eukaryotic Eukaryotes 49 0.29 Binding ≤ 10μM
S29A1-1-E Equilibrative Nucleoside Transporter 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 5360 0.21 Binding ≤ 10μM
CAC1C-1-E Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.34 Functional ≤ 10μM
CAC1D-1-E Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.34 Functional ≤ 10μM
MDR1-1-E P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 950 0.24 Functional ≤ 10μM
MDR3-1-E P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 2500 0.22 Functional ≤ 10μM
TRPA1-4-E Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #4 Of 6), Eukaryotic Eukaryotes 500 0.25 Functional ≤ 10μM
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 280 0.26 ADME/T ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 420 0.26 ADME/T ≤ 10μM
Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 3600 0.22 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 5), Other Other 0 0.00 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 1995 0.23 Functional ≤ 10μM
Z50590-1-O Sus Scrofa (cluster #1 Of 1), Other Other 0 0.00 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 1400 0.23 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) 5.00 15.39 -55.91 2 9 1 115 480.541 11 ↓
Hi High (pH 8-9.5) 5.00 13.13 -16.47 1 9 0 114 479.533 11 ↓
Mid Mid (pH 6-8) 4.25 11.42 -38.29 0 9 -1 120 478.525 10 ↓

Analogs

22056448
22056448
22056453
22056453
31474612
31474612
1552220
1552220

Draw Identity 99% 90% 80% 70%

Popular Name: Verapamil Hydrochloride Verapamil Hydrochloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAC1C-1-E Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 38 0.31 Binding ≤ 10μM
CAC1D-2-E Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 38 0.31 Binding ≤ 10μM
CAC1S-1-E Voltage-gated L-type Calcium Channel Alpha-1S Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 58 0.31 Binding ≤ 10μM
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 6850 0.22 Binding ≤ 10μM
MDR1-1-E P-glycoprotein 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 9800 0.21 Binding ≤ 10μM
MRP1-1-E Multidrug Resistance-associated Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 9660 0.21 Binding ≤ 10μM
P97706-1-E Sodium Channel Protein Type VI Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 2500 0.24 Binding ≤ 10μM
S22A1-1-E Solute Carrier Family 22 Member 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 6800 0.22 Binding ≤ 10μM
SCN1A-1-E Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3300 0.23 Binding ≤ 10μM
SCN2A-1-E Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3300 0.23 Binding ≤ 10μM
SCN3A-1-E Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3300 0.23 Binding ≤ 10μM
SCN5A-1-E Sodium Channel Protein Type V Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 2500 0.24 Binding ≤ 10μM
SCN8A-1-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3300 0.23 Binding ≤ 10μM
TSPO-1-E Peripheral-type Benzodiazepine Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.38 Binding ≤ 10μM
CAC1C-1-E Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 38 0.31 Functional ≤ 10μM
CAC1D-1-E Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 38 0.31 Functional ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 2), Eukaryotic Eukaryotes 143 0.29 Functional ≤ 10μM
MDR1-1-E P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 6300 0.22 Functional ≤ 10μM
MDR3-1-E P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.21 Functional ≤ 10μM
P97706-1-E Sodium Channel Protein Type VI Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 2500 0.24 Functional ≤ 10μM
SCN5A-1-E Sodium Channel Protein Type V Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 2500 0.24 Functional ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 6460 0.22 ADME/T ≤ 10μM
Z50425-11-O Plasmodium Falciparum (cluster #11 Of 22), Other Other 800 0.26 Functional ≤ 10μM
Z50425-11-O Plasmodium Falciparum (cluster #11 Of 22), Other Other 3162 0.23 Functional ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 800 0.26 Functional ≤ 10μM
Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 300 0.28 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 47 0.31 Functional ≤ 10μM
Z80133-1-O EMT6 (Mammary Carcinoma Cells) (cluster #1 Of 3), Other Other 5800 0.22 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 53 0.31 Functional ≤ 10μM
Z80232-1-O MCF7-VP (cluster #1 Of 1), Other Other 12 0.34 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 3100 0.23 Functional ≤ 10μM
Z80364-1-O P388/ADR (Lymphoma Cells) (cluster #1 Of 1), Other Other 5 0.35 Functional ≤ 10μM
Z80532-1-O T-24 (Bladder Carcinoma Cells) (cluster #1 Of 6), Other Other 7 0.35 Functional ≤ 10μM
Z80711-1-O NCI/ADR-RES (Breast Carcinoma Cells) (cluster #1 Of 2), Other Other 6 0.35 Functional ≤ 10μM
Z80773-1-O CHRC/5 Cell Line (cluster #1 Of 1), Other Other 3000 0.23 Functional ≤ 10μM
Z80774-1-O CHRC5 Cell Line (cluster #1 Of 1), Other Other 1200 0.25 Functional ≤ 10μM
Z80928-6-O HCT-116 (Colon Carcinoma Cells) (cluster #6 Of 9), Other Other 500 0.27 Functional ≤ 10μM
Z81008-1-O Human Breast Cancer Cell Lines (cluster #1 Of 1), Other Other 2400 0.24 Functional ≤ 10μM
Z81245-1-O MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other Other 700 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) 4.55 12.51 -58.32 1 6 1 65 455.619 13 ↓
Hi High (pH 8-9.5) 4.55 10.19 -15.26 0 6 0 64 454.611 13 ↓

Analogs

4097344
4097344
3830973
3830973
3830974
3830974
3830975
3830975

Draw Identity 99% 90% 80% 70%

Popular Name: Itraconazole Itraconazole

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP51A-1-E Cytochrome P450 51 (cluster #1 Of 2), Eukaryotic Eukaryotes 3600 0.16 Binding ≤ 10μM
CYSP-1-E Cruzipain (cluster #1 Of 4), Eukaryotic Eukaryotes 3000 0.16 Binding ≤ 10μM
MDR1-1-E P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 30 0.21 Functional ≤ 10μM
MDR3-1-E P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 200 0.19 Functional ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 700 0.18 ADME/T ≤ 10μM
Q96W81-1-F 14-alpha Sterol Demethylase (cluster #1 Of 1), Fungal Fungi 31 0.21 Binding ≤ 10μM
Q4WNT5-1-O 14-alpha Sterol Demethylase Cyp51A (cluster #1 Of 1), Other Other 1010 0.17 Binding ≤ 10μM
Z102121-2-O Trichophyton Mentagrophytes (cluster #2 Of 3), Other Other 370 0.18 Functional ≤ 10μM
Z50046-1-O Trichophyton Quinckeanum (cluster #1 Of 2), Other Other 2930 0.16 Functional ≤ 10μM
Z50408-1-O Issatchenkia Orientalis (cluster #1 Of 2), Other Other 4210 0.15 Functional ≤ 10μM
Z50409-1-O Kluyveromyces Marxianus (cluster #1 Of 2), Other Other 400 0.18 Functional ≤ 10μM
Z50442-1-O Candida Albicans (cluster #1 Of 4), Other Other 1410 0.17 Functional ≤ 10μM
Z50443-1-O Candida Glabrata (cluster #1 Of 1), Other Other 3740 0.16 Functional ≤ 10μM
Z50452-1-O Trichophyton Rubrum (cluster #1 Of 2), Other Other 980 0.17 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) 5.32 -1.71 -21.17 0 12 0 104 705.647 11 ↓

Analogs

4097343
4097343

Draw Identity 99% 90% 80% 70%

Popular Name: Itraconazole Itraconazole

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP51A-1-E Cytochrome P450 51 (cluster #1 Of 2), Eukaryotic Eukaryotes 3600 0.16 Binding ≤ 10μM
CYSP-1-E Cruzipain (cluster #1 Of 4), Eukaryotic Eukaryotes 3000 0.16 Binding ≤ 10μM
MDR1-1-E P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 30 0.21 Functional ≤ 10μM
MDR3-1-E P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 200 0.19 Functional ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 700 0.18 ADME/T ≤ 10μM
Q96W81-1-F 14-alpha Sterol Demethylase (cluster #1 Of 1), Fungal Fungi 31 0.21 Binding ≤ 10μM
Q4WNT5-1-O 14-alpha Sterol Demethylase Cyp51A (cluster #1 Of 1), Other Other 1010 0.17 Binding ≤ 10μM
Z102121-2-O Trichophyton Mentagrophytes (cluster #2 Of 3), Other Other 370 0.18 Functional ≤ 10μM
Z50046-1-O Trichophyton Quinckeanum (cluster #1 Of 2), Other Other 2930 0.16 Functional ≤ 10μM
Z50408-1-O Issatchenkia Orientalis (cluster #1 Of 2), Other Other 4210 0.15 Functional ≤ 10μM
Z50409-1-O Kluyveromyces Marxianus (cluster #1 Of 2), Other Other 400 0.18 Functional ≤ 10μM
Z50442-1-O Candida Albicans (cluster #1 Of 4), Other Other 1410 0.17 Functional ≤ 10μM
Z50443-1-O Candida Glabrata (cluster #1 Of 1), Other Other 3740 0.16 Functional ≤ 10μM
Z50452-1-O Trichophyton Rubrum (cluster #1 Of 2), Other Other 980 0.17 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) 5.32 -1.71 -21.17 0 12 0 104 705.647 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Astemizole Astemizole

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FNTA-1-E Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 400 0.26 Binding ≤ 10μM
FNTB-1-E Protein Farnesyltransferase Beta Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 2 0.36 Binding ≤ 10μM
HRH1-1-E Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.35 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 8220 0.21 Binding ≤ 10μM
PGTB1-1-E Geranylgeranyl Transferase Type I Beta Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 400 0.26 Binding ≤ 10μM
SSR5-1-E Somatostatin Receptor 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 4070 0.22 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.37 Functional ≤ 10μM
MDR1-1-E P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 300 0.27 Functional ≤ 10μM
MDR3-1-E P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 1300 0.24 Functional ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 3300 0.23 ADME/T ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 734 0.25 Functional ≤ 10μM
Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 8000 0.21 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 6500 0.21 Functional ≤ 10μM
Z80120-1-O DLD-1 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 10 0.33 Functional ≤ 10μM
Z80936-1-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other Other 1 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) 5.71 17.29 -53.86 2 5 1 44 459.589 8 ↓
Mid Mid (pH 6-8) 5.71 17.71 -105.8 3 5 2 45 460.597 8 ↓

Analogs

607970
607970

Draw Identity 99% 90% 80% 70%

Popular Name: Mibefradil Mibefradil

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAC1B-1-E Voltage-gated N-type Calcium Channel Alpha-1B Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 1340 0.23 Binding ≤ 10μM
CAC1G-1-E Voltage-gated T-type Calcium Channel Alpha-1G Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 860 0.24 Binding ≤ 10μM
CAC1H-1-E Voltage-gated T-type Calcium Channel Alpha-1H Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.23 Binding ≤ 10μM
CAC1I-1-E Voltage-gated T-type Calcium Channel Alpha-1I Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 126 0.27 Binding ≤ 10μM
KCNH2-4-E HERG (cluster #4 Of 5), Eukaryotic Eukaryotes 806 0.24 Binding ≤ 10μM
CAC1B-1-E Voltage-gated N-type Calcium Channel Alpha-1B Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 416 0.25 Functional ≤ 10μM
CAC1G-1-E Voltage-gated T-type Calcium Channel Alpha-1G Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 840 0.24 Functional ≤ 10μM
CAC1H-1-E Voltage-gated T-type Calcium Channel Alpha-1H Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 32 0.29 Functional ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 2), Eukaryotic Eukaryotes 1430 0.23 Functional ≤ 10μM
MDR1-2-E P-glycoprotein 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 1800 0.22 Functional ≤ 10μM
MDR3-2-E P-glycoprotein 3 (cluster #2 Of 2), Eukaryotic Eukaryotes 7400 0.20 Functional ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 130 0.27 ADME/T ≤ 10μM
Z50038-1-O Plasmodium Yoelii Yoelii (cluster #1 Of 2), Other Other 1 0.35 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 398 0.25 Functional ≤ 10μM
Z80107-2-O COS-7 (Kidney Cells) (cluster #2 Of 2), Other Other 1430 0.23 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) 5.56 14.86 -54.6 2 6 1 69 496.647 12 ↓

Analogs

643143
643143
643153
643153
3872994
3872994

Draw Identity 99% 90% 80% 70%

Popular Name: Ketoconazole Ketoconazole

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
C11B1-1-E Cytochrome P450 11B1 (cluster #1 Of 2), Eukaryotic Eukaryotes 224 0.26 Binding ≤ 10μM
C11B2-2-E Cytochrome P450 11B2 (cluster #2 Of 2), Eukaryotic Eukaryotes 81 0.28 Binding ≤ 10μM
CP11A-2-E Cytochrome P450 11A1 (cluster #2 Of 2), Eukaryotic Eukaryotes 5400 0.20 Binding ≤ 10μM
CP17A-1-E Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic Eukaryotes 6000 0.20 Binding ≤ 10μM
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 900 0.24 Binding ≤ 10μM
CP21A-1-E Cytochrome P450 21 (cluster #1 Of 1), Eukaryotic Eukaryotes 9010 0.20 Binding ≤ 10μM
CP24A-1-E Cytochrome P450 24A1 (cluster #1 Of 1), Eukaryotic Eukaryotes 520 0.24 Binding ≤ 10μM
CP3A4-1-E Cytochrome P450 3A4 (cluster #1 Of 1), Eukaryotic Eukaryotes 57 0.28 Binding ≤ 10μM
CP51A-1-E Cytochrome P450 51 (cluster #1 Of 2), Eukaryotic Eukaryotes 65 0.28 Binding ≤ 10μM
CP7A1-1-E Cytochrome P450 7A1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2400 0.22 Binding ≤ 10μM
GNRHR-1-E Gonadotropin-releasing Hormone Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 811 0.24 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 5720 0.20 Binding ≤ 10μM
MDR1-2-E P-glycoprotein 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 1200 0.23 Binding ≤ 10μM
CP17A-1-E Cytochrome P450 17A1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2780 0.22 Functional ≤ 10μM
MDR1-1-E P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 4800 0.21 Functional ≤ 10μM
MDR3-1-E P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 3800 0.21 Functional ≤ 10μM
CP24A-1-E Cytochrome P450 24A1 (cluster #1 Of 2), Eukaryotic Eukaryotes 520 0.24 ADME/T ≤ 10μM
CP2A2-1-E Cytochrome P450 2A2 (cluster #1 Of 1), Eukaryotic Eukaryotes 543 0.24 ADME/T ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 786 0.24 ADME/T ≤ 10μM
Z102121-2-O Trichophyton Mentagrophytes (cluster #2 Of 3), Other Other 200 0.26 Functional ≤ 10μM
Z50274-1-O Aspergillus Flavus (cluster #1 Of 2), Other Other 2800 0.22 Functional ≤ 10μM
Z50275-1-O Aspergillus Niger (cluster #1 Of 2), Other Other 6000 0.20 Functional ≤ 10μM
Z50408-1-O Issatchenkia Orientalis (cluster #1 Of 2), Other Other 400 0.25 Functional ≤ 10μM
Z50416-1-O Aspergillus Fumigatus (cluster #1 Of 3), Other Other 3200 0.21 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 7943 0.20 Functional ≤ 10μM
Z50436-1-O Filobasidiella Neoformans (cluster #1 Of 3), Other Other 20 0.30 Functional ≤ 10μM
Z50442-1-O Candida Albicans (cluster #1 Of 4), Other Other 300 0.25 Functional ≤ 10μM
Z50443-1-O Candida Glabrata (cluster #1 Of 1), Other Other 700 0.24 Functional ≤ 10μM
Z50444-1-O Candida Parapsilosis (cluster #1 Of 2), Other Other 40 0.29 Functional ≤ 10μM
Z50446-1-O Candida Tropicalis (cluster #1 Of 2), Other Other 40 0.29 Functional ≤ 10μM
Z50452-1-O Trichophyton Rubrum (cluster #1 Of 2), Other Other 20 0.30 Functional ≤ 10μM
Z50459-1-O Leishmania Donovani (cluster #1 Of 8), Other Other 2000 0.22 Functional ≤ 10μM
Z50466-4-O Trypanosoma Cruzi (cluster #4 Of 8), Other Other 9800 0.19 Functional ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 37 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) 3.77 12.55 -49.34 1 8 1 70 532.448 7 ↓

Analogs

643055
643055
896740
896740
3872945
3872945
3944782
3944782
596881
596881

Draw Identity 99% 90% 80% 70%

Popular Name: Miconazole nitrate Miconazole nitrate

Find On: PubMed — Wikipedia — Google

Vendors

And 52 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AMPC-1-B Beta-lactamase (cluster #1 Of 6), Bacterial Bacteria 5 0.46 Binding ≤ 10μM
CP51-1-B Sterol 14-alpha Demethylase (cluster #1 Of 2), Bacterial Bacteria 200 0.38 Binding ≤ 10μM
CP17A-1-E Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic Eukaryotes 243 0.37 Binding ≤ 10μM
CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 400 0.36 Binding ≤ 10μM
CP51A-1-E Cytochrome P450 51 (cluster #1 Of 2), Eukaryotic Eukaryotes 200 0.38 Binding ≤ 10μM
GRM6-2-E Metabotropic Glutamate Receptor 6 (cluster #2 Of 2), Eukaryotic Eukaryotes 6500 0.29 Functional ≤ 10μM
MDR1-1-E P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 3500 0.31 Functional ≤ 10μM
MDR3-1-E P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 7800 0.29 Functional ≤ 10μM
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 6000 0.29 ADME/T ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 851 0.34 ADME/T ≤ 10μM
Z102121-2-O Trichophyton Mentagrophytes (cluster #2 Of 3), Other Other 400 0.36 Functional ≤ 10μM
Z50038-1-O Plasmodium Yoelii Yoelii (cluster #1 Of 2), Other Other 2 0.49 Functional ≤ 10μM
Z50046-1-O Trichophyton Quinckeanum (cluster #1 Of 2), Other Other 790 0.34 Functional ≤ 10μM
Z50408-1-O Issatchenkia Orientalis (cluster #1 Of 2), Other Other 1400 0.33 Functional ≤ 10μM
Z50409-1-O Kluyveromyces Marxianus (cluster #1 Of 2), Other Other 30 0.42 Functional ≤ 10μM
Z50416-1-O Aspergillus Fumigatus (cluster #1 Of 3), Other Other 1900 0.32 Functional ≤ 10μM
Z50442-1-O Candida Albicans (cluster #1 Of 4), Other Other 300 0.37 Functional ≤ 10μM
Z50443-1-O Candida Glabrata (cluster #1 Of 1), Other Other 120 0.39 Functional ≤ 10μM
Z50452-1-O Trichophyton Rubrum (cluster #1 Of 2), Other Other 330 0.36 Functional ≤ 10μM
Z50459-2-O Leishmania Donovani (cluster #2 Of 8), Other Other 6000 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) 5.72 14.15 -35.65 1 3 1 28 417.143 6 ↓
Mid Mid (pH 6-8) 5.72 13.63 -6.4 0 3 0 27 416.135 6 ↓

Analogs

3944782
3944782
596881
596881

Draw Identity 99% 90% 80% 70%

Popular Name: Miconazole nitrate Miconazole nitrate

Find On: PubMed — Wikipedia — Google

Vendors

And 50 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AMPC-1-B Beta-lactamase (cluster #1 Of 6), Bacterial Bacteria 5 0.46 Binding ≤ 10μM
CP51-1-B Sterol 14-alpha Demethylase (cluster #1 Of 2), Bacterial Bacteria 200 0.38 Binding ≤ 10μM
CP17A-1-E Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic Eukaryotes 243 0.37 Binding ≤ 10μM
CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 400 0.36 Binding ≤ 10μM
CP51A-1-E Cytochrome P450 51 (cluster #1 Of 2), Eukaryotic Eukaryotes 200 0.38 Binding ≤ 10μM
GRM6-2-E Metabotropic Glutamate Receptor 6 (cluster #2 Of 2), Eukaryotic Eukaryotes 6500 0.29 Functional ≤ 10μM
MDR1-1-E P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 3500 0.31 Functional ≤ 10μM
MDR3-1-E P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 7800 0.29 Functional ≤ 10μM
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 6000 0.29 ADME/T ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 851 0.34 ADME/T ≤ 10μM
Z102121-2-O Trichophyton Mentagrophytes (cluster #2 Of 3), Other Other 400 0.36 Functional ≤ 10μM
Z50038-1-O Plasmodium Yoelii Yoelii (cluster #1 Of 2), Other Other 2 0.49 Functional ≤ 10μM
Z50046-1-O Trichophyton Quinckeanum (cluster #1 Of 2), Other Other 790 0.34 Functional ≤ 10μM
Z50408-1-O Issatchenkia Orientalis (cluster #1 Of 2), Other Other 1400 0.33 Functional ≤ 10μM
Z50409-1-O Kluyveromyces Marxianus (cluster #1 Of 2), Other Other 30 0.42 Functional ≤ 10μM
Z50416-1-O Aspergillus Fumigatus (cluster #1 Of 3), Other Other 1900 0.32 Functional ≤ 10μM
Z50442-1-O Candida Albicans (cluster #1 Of 4), Other Other 300 0.37 Functional ≤ 10μM
Z50443-1-O Candida Glabrata (cluster #1 Of 1), Other Other 120 0.39 Functional ≤ 10μM
Z50452-1-O Trichophyton Rubrum (cluster #1 Of 2), Other Other 330 0.36 Functional ≤ 10μM
Z50459-2-O Leishmania Donovani (cluster #2 Of 8), Other Other 6000 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) 5.72 13.6 -35.01 1 3 1 28 417.143 6 ↓
Mid Mid (pH 6-8) 5.72 13.09 -6.46 0 3 0 27 416.135 6 ↓

Parameters Provided:

annotation.name = MDR3_MOUSE
anotation.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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'MDR3\\_MOUSE' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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