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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
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Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Choline chloride Choline chloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-9-E Acetylcholinesterase (cluster #9 Of 12), Eukaryotic Eukaryotes 3 1.70 Binding ≤ 10μM
SC5A7-1-E High Affinity Choline Transporter 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 1600 1.16 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_TORCA P04058 Acetylcholinesterase, Torca 3.01 1.70 Binding ≤ 1μM
SC5A7_MOUSE Q8BGY9 Choline Transporter, Mouse 680.769359 1.23 Binding ≤ 1μM
ACES_TORCA P04058 Acetylcholinesterase, Torca 3.01 1.70 Binding ≤ 10μM
SC5A7_MOUSE Q8BGY9 Choline Transporter, Mouse 680.769359 1.23 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -4.24 2.42 -27.92 1 2 1 20 104.173 2 ↓

Analogs

1532563
1532563
1704723
1704723
1745010
1745010

Draw Identity 99% 90% 80% 70%

Popular Name: beta-Sitosterol beta-Sitosterol

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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) 8.62 13.65 -1.48 1 1 0 20 414.718 6 ↓

Analogs

1532563
1532563
1704723
1704723
1745010
1745010

Draw Identity 99% 90% 80% 70%

Popular Name: Stigmasterol Stigmasterol

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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) 7.87 13.71 -1.46 1 1 0 20 412.702 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Epicatechin Epicatechin

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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 2420 0.37 Binding ≤ 10μM
CAH12-2-E Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic Eukaryotes 4720 0.36 Binding ≤ 10μM
CAH15-4-E Carbonic Anhydrase 15 (cluster #4 Of 6), Eukaryotic Eukaryotes 7680 0.34 Binding ≤ 10μM
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 1840 0.38 Binding ≤ 10μM
CAH3-2-E Carbonic Anhydrase III (cluster #2 Of 6), Eukaryotic Eukaryotes 3580 0.36 Binding ≤ 10μM
CAH4-3-E Carbonic Anhydrase IV (cluster #3 Of 16), Eukaryotic Eukaryotes 4900 0.35 Binding ≤ 10μM
CAH5A-6-E Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic Eukaryotes 4210 0.36 Binding ≤ 10μM
CAH5B-4-E Carbonic Anhydrase VB (cluster #4 Of 9), Eukaryotic Eukaryotes 4020 0.36 Binding ≤ 10μM
CAH6-1-E Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic Eukaryotes 4910 0.35 Binding ≤ 10μM
CAH7-2-E Carbonic Anhydrase VII (cluster #2 Of 8), Eukaryotic Eukaryotes 450 0.42 Binding ≤ 10μM
CAH9-3-E Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic Eukaryotes 5030 0.35 Binding ≤ 10μM
PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 2000 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 450 0.42 Binding ≤ 1μM
CAH15_MOUSE Q99N23 Carbonic Anhydrase 15, Mouse 7680 0.34 Binding ≤ 10μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 2420 0.37 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 1840 0.38 Binding ≤ 10μM
CAH3_HUMAN P07451 Carbonic Anhydrase III, Human 3580 0.36 Binding ≤ 10μM
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 4900 0.35 Binding ≤ 10μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 5030 0.35 Binding ≤ 10μM
CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 4210 0.36 Binding ≤ 10μM
CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 4020 0.36 Binding ≤ 10μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 4910 0.35 Binding ≤ 10μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 450 0.42 Binding ≤ 10μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 4720 0.36 Binding ≤ 10μM
PGH1_SHEEP P05979 Cyclooxygenase-1, Sheep 2000 0.38 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.37 -4.31 -13.19 5 6 0 110 290.271 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-Isopropylbenzaldehyde 4-Isopropylbenzaldehyde

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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) 3.24 2.4 -6.11 0 1 0 17 148.205 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Isorhamnetin Isorhamnetin

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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 17 0.47 Binding ≤ 10μM
Q965D5-1-E Enoyl-acyl-carrier Protein Reductase (cluster #1 Of 1), Eukaryotic Eukaryotes 5000 0.32 Binding ≤ 10μM
Q965D6-1-E 3-oxoacyl-acyl-carrier Protein Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 8300 0.31 Binding ≤ 10μM
XDH-2-E Xanthine Dehydrogenase (cluster #2 Of 2), Eukaryotic Eukaryotes 2510 0.34 Binding ≤ 10μM
CP1A1-1-E Cytochrome P450 1A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 56 0.44 ADME/T ≤ 10μM
CP1A2-1-E Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 1261 0.36 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP1B1_HUMAN Q16678 Cytochrome P450 1B1, Human 17 0.47 Binding ≤ 1μM
Q965D6_PLAFA Q965D6 3-oxoacyl-acyl-carrier Protein Reductase, Plafa 8300 0.31 Binding ≤ 10μM
CP1B1_HUMAN Q16678 Cytochrome P450 1B1, Human 17 0.47 Binding ≤ 10μM
Q965D5_PLAFA Q965D5 Enoyl-acyl-carrier Protein Reductase, Plafa 5000 0.32 Binding ≤ 10μM
XDH_HUMAN P47989 Xanthine Dehydrogenase, Human 2510 0.34 Binding ≤ 10μM
CP1A1_HUMAN P04798 Cytochrome P450 1A1, Human 56 0.44 ADME/T ≤ 10μM
CP1A2_HUMAN P05177 Cytochrome P450 1A2, Human 1261 0.36 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) 1.99 -0.82 -12.51 4 7 0 120 316.265 2 ↓

Analogs

519174
519174
2146973
2146973
4935
4935

Draw Identity 99% 90% 80% 70%

Popular Name: Naringenin Naringenin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CBR1-1-E Carbonyl Reductase [NADPH] 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 3430 0.38 Binding ≤ 10μM
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 3 0.60 Binding ≤ 10μM
CP1B1-1-E Cytochrome P450 1B1 (cluster #1 Of 1), Eukaryotic Eukaryotes 3656 0.38 Binding ≤ 10μM
DHB1-1-E Estradiol 17-beta-dehydrogenase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 4960 0.37 Binding ≤ 10μM
MRP1-1-E Multidrug Resistance-associated Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2400 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 2.9 0.60 Binding ≤ 1μM
CBR1_HUMAN P16152 Carbonyl Reductase [NADPH] 1, Human 3430 0.38 Binding ≤ 10μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 2.9 0.60 Binding ≤ 10μM
CP1B1_HUMAN Q16678 Cytochrome P450 1B1, Human 3656 0.38 Binding ≤ 10μM
DHB1_HUMAN P14061 Estradiol 17-beta-dehydrogenase 1, Human 4960 0.37 Binding ≤ 10μM
MRP1_HUMAN P33527 Multidrug Resistance-associated Protein 1, Human 2400 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) 2.12 0.88 -10.44 3 5 0 87 272.256 1 ↓
Hi High (pH 8-9.5) 2.12 1.87 -51.65 2 5 -1 90 271.248 1 ↓

Analogs

4097730
4097730
25761183
25761183

Draw Identity 99% 90% 80% 70%

Popular Name: cyanidin cyanidin

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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) -0.75 -3.13 -37.6 5 6 1 112 287.247 1 ↓
Hi High (pH 8-9.5) -0.75 -2.34 -33.22 4 6 0 115 286.239 1 ↓
Hi High (pH 8-9.5) -0.75 -2.34 -39.12 4 6 0 115 286.239 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Myricetin Myricetin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 10000 0.30 Binding ≤ 10μM
INSR-1-E Insulin Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2600 0.34 Binding ≤ 10μM
KD4DL-1-E Lysine-specific Demethylase 4D-like (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 0.34 Binding ≤ 10μM
LGUL-2-E Glyoxalase I (cluster #2 Of 2), Eukaryotic Eukaryotes 560 0.38 Binding ≤ 10μM
MRP1-1-E Multidrug Resistance-associated Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2400 0.34 Binding ≤ 10μM
MYLK-1-E Myosin Light Chain Kinase, Smooth Muscle (cluster #1 Of 1), Eukaryotic Eukaryotes 1700 0.35 Binding ≤ 10μM
Q965D5-1-E Enoyl-acyl-carrier Protein Reductase (cluster #1 Of 1), Eukaryotic Eukaryotes 400 0.39 Binding ≤ 10μM
Q965D7-2-E Fatty Acid Synthase (cluster #2 Of 2), Eukaryotic Eukaryotes 2000 0.35 Binding ≤ 10μM
XDH-2-E Xanthine Dehydrogenase (cluster #2 Of 2), Eukaryotic Eukaryotes 2380 0.34 Binding ≤ 10μM
CP1A1-1-E Cytochrome P450 1A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 370 0.39 ADME/T ≤ 10μM
CP1B1-1-E Cytochrome P450 1B1 (cluster #1 Of 3), Eukaryotic Eukaryotes 27 0.46 ADME/T ≤ 10μM
Z50425-11-O Plasmodium Falciparum (cluster #11 Of 22), Other Other 6310 0.32 Functional ≤ 10μM
FPS-1-V Tyrosine-protein Kinase Transforming Protein FPS (cluster #1 Of 1), Viral Viruses 1800 0.35 Binding ≤ 10μM
Q7ZJM1-1-V Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral Viruses 7600 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q965D5_PLAFA Q965D5 Enoyl-acyl-carrier Protein Reductase, Plafa 400 0.39 Binding ≤ 1μM
LGUL_HUMAN Q04760 Glyoxalase I, Human 560 0.38 Binding ≤ 1μM
Q7ZJM1_9HIV1 Q7ZJM1 Human Immunodeficiency Virus Type 1 Integrase, 9hiv1 600 0.38 Binding ≤ 1μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 10000 0.30 Binding ≤ 10μM
Q965D5_PLAFA Q965D5 Enoyl-acyl-carrier Protein Reductase, Plafa 400 0.39 Binding ≤ 10μM
Q965D7_PLAFA Q965D7 Fatty Acid Synthase, Plafa 2000 0.35 Binding ≤ 10μM
LGUL_HUMAN Q04760 Glyoxalase I, Human 560 0.38 Binding ≤ 10μM
Q7ZJM1_9HIV1 Q7ZJM1 Human Immunodeficiency Virus Type 1 Integrase, 9hiv1 2000 0.35 Binding ≤ 10μM
INSR_HUMAN P06213 Insulin Receptor, Human 2600 0.34 Binding ≤ 10μM
KD4DL_HUMAN B2RXH2 Lysine-specific Demethylase 4D-like, Human 3000 0.34 Binding ≤ 10μM
MRP1_HUMAN P33527 Multidrug Resistance-associated Protein 1, Human 2400 0.34 Binding ≤ 10μM
MYLK_HUMAN Q15746 Myosin Light Chain Kinase, Smooth Muscle, Human 1700 0.35 Binding ≤ 10μM
FPS_FUJSV P00530 Tyrosine-protein Kinase Transforming Protein FPS, Fujsv 1800 0.35 Binding ≤ 10μM
XDH_HUMAN P47989 Xanthine Dehydrogenase, Human 2380 0.34 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 6309.57344 0.32 Functional ≤ 10μM
CP1A1_HUMAN P04798 Cytochrome P450 1A1, Human 370 0.39 ADME/T ≤ 10μM
CP1B1_HUMAN Q16678 Cytochrome P450 1B1, Human 27 0.46 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) 1.39 -5.05 -14 6 8 0 152 318.237 1 ↓
Mid Mid (pH 6-8) 1.65 -4.78 -43.31 5 8 -1 154 317.229 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Catechin Catechin

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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 2420 0.37 Binding ≤ 10μM
CAH12-2-E Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic Eukaryotes 4720 0.36 Binding ≤ 10μM
CAH15-4-E Carbonic Anhydrase 15 (cluster #4 Of 6), Eukaryotic Eukaryotes 7680 0.34 Binding ≤ 10μM
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 1840 0.38 Binding ≤ 10μM
CAH3-2-E Carbonic Anhydrase III (cluster #2 Of 6), Eukaryotic Eukaryotes 3580 0.36 Binding ≤ 10μM
CAH4-3-E Carbonic Anhydrase IV (cluster #3 Of 16), Eukaryotic Eukaryotes 4900 0.35 Binding ≤ 10μM
CAH5A-6-E Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic Eukaryotes 4210 0.36 Binding ≤ 10μM
CAH5B-4-E Carbonic Anhydrase VB (cluster #4 Of 9), Eukaryotic Eukaryotes 4020 0.36 Binding ≤ 10μM
CAH6-1-E Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic Eukaryotes 4910 0.35 Binding ≤ 10μM
CAH7-2-E Carbonic Anhydrase VII (cluster #2 Of 8), Eukaryotic Eukaryotes 450 0.42 Binding ≤ 10μM
CAH9-3-E Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic Eukaryotes 5030 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 450 0.42 Binding ≤ 1μM
CAH15_MOUSE Q99N23 Carbonic Anhydrase 15, Mouse 7680 0.34 Binding ≤ 10μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 2420 0.37 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 1840 0.38 Binding ≤ 10μM
CAH3_HUMAN P07451 Carbonic Anhydrase III, Human 3580 0.36 Binding ≤ 10μM
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 4900 0.35 Binding ≤ 10μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 5030 0.35 Binding ≤ 10μM
CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 4210 0.36 Binding ≤ 10μM
CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 4020 0.36 Binding ≤ 10μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 4910 0.35 Binding ≤ 10μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 450 0.42 Binding ≤ 10μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 4720 0.36 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.37 -4.94 -11.51 5 6 0 110 290.271 1 ↓

Analogs

4097702
4097702

Draw Identity 99% 90% 80% 70%

Popular Name: Zeaxanthin Zeaxanthin

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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) 9.39 19.02 -6.3 2 2 0 40 568.886 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Theobromine Theobromine

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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) -0.95 2.75 -11.27 1 6 0 73 180.167 0 ↓

Analogs

1532563
1532563
1704723
1704723
1745010
1745010

Draw Identity 99% 90% 80% 70%

Popular Name: Campesterol Campesterol

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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) 8.31 13.15 -1.45 1 1 0 20 400.691 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ELLAGIC ACID ELLAGIC ACID

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH1-12-E Carbonic Anhydrase I (cluster #12 Of 12), Eukaryotic Eukaryotes 2320 0.36 Binding ≤ 10μM
CAH14-4-E Carbonic Anhydrase XIV (cluster #4 Of 8), Eukaryotic Eukaryotes 8910 0.32 Binding ≤ 10μM
CAH2-15-E Carbonic Anhydrase II (cluster #15 Of 15), Eukaryotic Eukaryotes 2180 0.36 Binding ≤ 10μM
CAH4-14-E Carbonic Anhydrase IV (cluster #14 Of 16), Eukaryotic Eukaryotes 9080 0.32 Binding ≤ 10μM
CAH5A-6-E Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic Eukaryotes 7590 0.33 Binding ≤ 10μM
CAH6-8-E Carbonic Anhydrase VI (cluster #8 Of 8), Eukaryotic Eukaryotes 7060 0.33 Binding ≤ 10μM
CAH7-8-E Carbonic Anhydrase VII (cluster #8 Of 8), Eukaryotic Eukaryotes 6320 0.33 Binding ≤ 10μM
CAH9-11-E Carbonic Anhydrase IX (cluster #11 Of 11), Eukaryotic Eukaryotes 9370 0.32 Binding ≤ 10μM
CSK21-2-E Casein Kinase II Alpha (cluster #2 Of 3), Eukaryotic Eukaryotes 40 0.47 Binding ≤ 10μM
CSK2B-3-E Casein Kinase II Beta (cluster #3 Of 3), Eukaryotic Eukaryotes 40 0.47 Binding ≤ 10μM
ERG1-3-E Squalene Monooxygenase (cluster #3 Of 3), Eukaryotic Eukaryotes 2000 0.36 Binding ≤ 10μM
FGR-2-E Tyrosine-protein Kinase FGR (cluster #2 Of 2), Eukaryotic Eukaryotes 9400 0.32 Binding ≤ 10μM
GSK3B-7-E Glycogen Synthase Kinase-3 Beta (cluster #7 Of 7), Eukaryotic Eukaryotes 7500 0.33 Binding ≤ 10μM
KAPCA-3-E CAMP-dependent Protein Kinase Alpha-catalytic Subunit (cluster #3 Of 4), Eukaryotic Eukaryotes 600 0.40 Binding ≤ 10μM
KAPCB-3-E CAMP-dependent Protein Kinase Beta-1 Catalytic Subunit (cluster #3 Of 3), Eukaryotic Eukaryotes 600 0.40 Binding ≤ 10μM
KAPCG-2-E CAMP-dependent Protein Kinase, Gamma Catalytic Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 600 0.40 Binding ≤ 10μM
KSYK-2-E Tyrosine-protein Kinase SYK (cluster #2 Of 2), Eukaryotic Eukaryotes 4300 0.34 Binding ≤ 10μM
LYN-1-E Tyrosine-protein Kinase Lyn (cluster #1 Of 1), Eukaryotic Eukaryotes 2900 0.35 Binding ≤ 10μM
SRC-1-E Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic Eukaryotes 300 0.42 Binding ≤ 10μM
Z50136-3-O Plasmodium Falciparum (isolate FcB1 / Columbia) (cluster #3 Of 3), Other Other 300 0.42 Functional ≤ 10μM
Z50425-11-O Plasmodium Falciparum (cluster #11 Of 22), Other Other 330 0.41 Functional ≤ 10μM
Z50426-4-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #4 Of 9), Other Other 970 0.38 Functional ≤ 10μM
Q7ZJM1-1-V Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral Viruses 5100 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KAPCA_HUMAN P17612 CAMP-dependent Protein Kinase Alpha-catalytic Subunit, Human 600 0.40 Binding ≤ 1μM
KAPCB_HUMAN P22694 CAMP-dependent Protein Kinase Beta-1 Catalytic Subunit, Human 600 0.40 Binding ≤ 1μM
KAPCG_HUMAN P22612 CAMP-dependent Protein Kinase, Gamma Catalytic Subunit, Human 600 0.40 Binding ≤ 1μM
CSK21_RAT P19139 Casein Kinase II Alpha, Rat 20 0.49 Binding ≤ 1μM
CSK21_HUMAN P68400 Casein Kinase II Alpha, Human 40 0.47 Binding ≤ 1μM
CSK2B_RAT P67874 Casein Kinase II Beta, Rat 20 0.49 Binding ≤ 1μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 300 0.42 Binding ≤ 1μM
KAPCA_HUMAN P17612 CAMP-dependent Protein Kinase Alpha-catalytic Subunit, Human 3500 0.35 Binding ≤ 10μM
KAPCB_HUMAN P22694 CAMP-dependent Protein Kinase Beta-1 Catalytic Subunit, Human 3500 0.35 Binding ≤ 10μM
KAPCG_HUMAN P22612 CAMP-dependent Protein Kinase, Gamma Catalytic Subunit, Human 3500 0.35 Binding ≤ 10μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 2320 0.36 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 2180 0.36 Binding ≤ 10μM
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 9080 0.32 Binding ≤ 10μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 9370 0.32 Binding ≤ 10μM
CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 7590 0.33 Binding ≤ 10μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 7060 0.33 Binding ≤ 10μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 6320 0.33 Binding ≤ 10μM
CAH14_HUMAN Q9ULX7 Carbonic Anhydrase XIV, Human 8910 0.32 Binding ≤ 10μM
CSK21_RAT P19139 Casein Kinase II Alpha, Rat 20 0.49 Binding ≤ 10μM
CSK21_HUMAN P68400 Casein Kinase II Alpha, Human 40 0.47 Binding ≤ 10μM
CSK2B_RAT P67874 Casein Kinase II Beta, Rat 20 0.49 Binding ≤ 10μM
GSK3B_HUMAN P49841 Glycogen Synthase Kinase-3 Beta, Human 7500 0.33 Binding ≤ 10μM
Q7ZJM1_9HIV1 Q7ZJM1 Human Immunodeficiency Virus Type 1 Integrase, 9hiv1 5100 0.34 Binding ≤ 10μM
ERG1_RAT P52020 Squalene Monooxygenase, Rat 2000 0.36 Binding ≤ 10μM
FGR_RAT Q6P6U0 Tyrosine-protein Kinase FGR, Rat 9400 0.32 Binding ≤ 10μM
LYN_RAT Q07014 Tyrosine-protein Kinase Lyn, Rat 2900 0.35 Binding ≤ 10μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 300 0.42 Binding ≤ 10μM
KSYK_RAT Q64725 Tyrosine-protein Kinase SYK, Rat 4300 0.34 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 180 0.43 Functional ≤ 10μM
Z50136 Z50136 Plasmodium Falciparum (isolate FcB1 / Columbia) 300 0.42 Functional ≤ 10μM
Z50426 Z50426 Plasmodium Falciparum (isolate K1 / Thailand) 970 0.38 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.94 -1.09 -13.29 4 8 0 141 302.194 0 ↓
Hi High (pH 8-9.5) 0.49 -0.46 -37.99 3 8 -1 144 301.186 0 ↓
Hi High (pH 8-9.5) 0.94 -0.07 -45.06 3 8 -1 144 301.186 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Xylitol Xylitol

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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) -2.67 -8.82 -10.23 5 5 0 101 152.146 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: naringin naringin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 5000 0.18 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 5000 0.18 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.37 -18.33 -21.05 8 14 0 225 580.539 6 ↓

Analogs

4096945
4096945

Draw Identity 99% 90% 80% 70%

Popular Name: Tamarixetin Tamarixetin

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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) 1.02 -5.8 -13 4 7 0 116 318.281 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Chalcone Chalcone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFB-1-E Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic Eukaryotes 1410 0.51 Binding ≤ 10μM
Z50422-5-O Entamoeba Histolytica (cluster #5 Of 5), Other Other 1700 0.50 Functional ≤ 10μM
Z50587-3-O Homo Sapiens (cluster #3 Of 9), Other Other 6280 0.46 Functional ≤ 10μM
Z80186-2-O K562 (Erythroleukemia Cells) (cluster #2 Of 11), Other Other 3800 0.47 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 9630 0.44 Functional ≤ 10μM
Z81051-2-O Human Tumor Cell Lines (cluster #2 Of 2), Other Other 8320 0.44 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFB_HUMAN P27338 Monoamine Oxidase B, Human 1410 0.51 Binding ≤ 10μM
Z50422 Z50422 Entamoeba Histolytica 1700 0.50 Functional ≤ 10μM
Z50587 Z50587 Homo Sapiens 6280 0.46 Functional ≤ 10μM
Z81051 Z81051 Human Tumor Cell Lines 8320 0.44 Functional ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 3800 0.47 Functional ≤ 10μM
Z80362 Z80362 P388 (Lymphoma Cells) 9630 0.44 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) 3.81 9.23 -7.67 0 1 0 17 208.26 3 ↓

Analogs

4097730
4097730
25761183
25761183

Draw Identity 99% 90% 80% 70%

Popular Name: delphinidin delphinidin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LGUL-2-E Glyoxalase I (cluster #2 Of 2), Eukaryotic Eukaryotes 1900 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LGUL_HUMAN Q04760 Glyoxalase I, Human 1900 0.36 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.04 -4.73 -39.83 6 7 1 133 303.246 1 ↓
Hi High (pH 8-9.5) -1.04 -3.95 -37.05 5 7 0 135 302.238 1 ↓
Hi High (pH 8-9.5) -1.04 -3.95 -43.36 5 7 0 135 302.238 1 ↓

Analogs

6093398
6093398
6582528
6582528
39119560
39119560

Draw Identity 99% 90% 80% 70%

Popular Name: Flavone Flavone

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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 3280 0.45 Binding ≤ 10μM
AA2AR-3-E Adenosine A2a Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 3450 0.45 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 3450 0.45 Binding ≤ 10μM
CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 8 0.67 Binding ≤ 10μM
GBRA1-1-E GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 17 0.64 Binding ≤ 10μM
GBRA2-1-E GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 17 0.64 Binding ≤ 10μM
GBRA3-1-E GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 17 0.64 Binding ≤ 10μM
GBRA4-1-E GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 17 0.64 Binding ≤ 10μM
GBRA5-6-E GABA Receptor Alpha-5 Subunit (cluster #6 Of 8), Eukaryotic Eukaryotes 17 0.64 Binding ≤ 10μM
GBRA6-6-E GABA Receptor Alpha-6 Subunit (cluster #6 Of 8), Eukaryotic Eukaryotes 17 0.64 Binding ≤ 10μM
GBRB1-1-E GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 17 0.64 Binding ≤ 10μM
GBRB2-1-E GABA Receptor Beta-2 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 17 0.64 Binding ≤ 10μM
GBRB3-1-E GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 17 0.64 Binding ≤ 10μM
GBRD-1-E GABA Receptor Delta Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 17 0.64 Binding ≤ 10μM
GBRE-1-E GABA Receptor Epsilon Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 17 0.64 Binding ≤ 10μM
GBRG1-5-E GABA Receptor Gamma-1 Subunit (cluster #5 Of 7), Eukaryotic Eukaryotes 17 0.64 Binding ≤ 10μM
GBRG2-1-E GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 17 0.64 Binding ≤ 10μM
GBRG3-4-E GABA Receptor Gamma-3 Subunit (cluster #4 Of 7), Eukaryotic Eukaryotes 17 0.64 Binding ≤ 10μM
GBRP-1-E GABA Receptor Pi Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 17 0.64 Binding ≤ 10μM
GBRT-4-E GABA Receptor Theta Subunit (cluster #4 Of 5), Eukaryotic Eukaryotes 17 0.64 Binding ≤ 10μM
ANDR-3-E Androgen Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 5900 0.43 Functional ≤ 10μM
Z104301-4-O GABA-A Receptor; Anion Channel (cluster #4 Of 8), Other Other 4200 0.44 Binding ≤ 10μM
Z50425-11-O Plasmodium Falciparum (cluster #11 Of 22), Other Other 2 0.72 Functional ≤ 10μM
Z80418-2-O RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #2 Of 9), Other Other 500 0.52 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 8 0.67 Binding ≤ 1μM
GBRA1_HUMAN P14867 GABA Receptor Alpha-1 Subunit, Human 1000 0.49 Binding ≤ 1μM
GBRA2_HUMAN P47869 GABA Receptor Alpha-2 Subunit, Human 1000 0.49 Binding ≤ 1μM
GBRA3_HUMAN P34903 GABA Receptor Alpha-3 Subunit, Human 1000 0.49 Binding ≤ 1μM
GBRA4_HUMAN P48169 GABA Receptor Alpha-4 Subunit, Human 1000 0.49 Binding ≤ 1μM
GBRA5_HUMAN P31644 GABA Receptor Alpha-5 Subunit, Human 1000 0.49 Binding ≤ 1μM
GBRA6_HUMAN Q16445 GABA Receptor Alpha-6 Subunit, Human 1000 0.49 Binding ≤ 1μM
GBRB1_HUMAN P18505 GABA Receptor Beta-1 Subunit, Human 17 0.64 Binding ≤ 1μM
GBRB2_HUMAN P47870 GABA Receptor Beta-2 Subunit, Human 17 0.64 Binding ≤ 1μM
GBRB3_HUMAN P28472 GABA Receptor Beta-3 Subunit, Human 17 0.64 Binding ≤ 1μM
GBRD_HUMAN O14764 GABA Receptor Delta Subunit, Human 17 0.64 Binding ≤ 1μM
GBRE_HUMAN P78334 GABA Receptor Epsilon Subunit, Human 17 0.64 Binding ≤ 1μM
GBRG1_HUMAN Q8N1C3 GABA Receptor Gamma-1 Subunit, Human 17 0.64 Binding ≤ 1μM
GBRG2_HUMAN P18507 GABA Receptor Gamma-2 Subunit, Human 17 0.64 Binding ≤ 1μM
GBRG3_HUMAN Q99928 GABA Receptor Gamma-3 Subunit, Human 17 0.64 Binding ≤ 1μM
GBRP_HUMAN O00591 GABA Receptor Pi Subunit, Human 17 0.64 Binding ≤ 1μM
GBRT_HUMAN Q9UN88 GABA Receptor Theta Subunit, Human 17 0.64 Binding ≤ 1μM
Z104301 Z104301 GABA-A Receptor; Anion Channel 1000 0.49 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 3280 0.45 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 3450 0.45 Binding ≤ 10μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 3450 0.45 Binding ≤ 10μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 8 0.67 Binding ≤ 10μM
GBRA1_HUMAN P14867 GABA Receptor Alpha-1 Subunit, Human 1000 0.49 Binding ≤ 10μM
GBRA2_HUMAN P47869 GABA Receptor Alpha-2 Subunit, Human 1000 0.49 Binding ≤ 10μM
GBRA3_HUMAN P34903 GABA Receptor Alpha-3 Subunit, Human 1000 0.49 Binding ≤ 10μM
GBRA4_HUMAN P48169 GABA Receptor Alpha-4 Subunit, Human 1000 0.49 Binding ≤ 10μM
GBRA5_HUMAN P31644 GABA Receptor Alpha-5 Subunit, Human 1000 0.49 Binding ≤ 10μM
GBRA6_HUMAN Q16445 GABA Receptor Alpha-6 Subunit, Human 1000 0.49 Binding ≤ 10μM
GBRB1_HUMAN P18505 GABA Receptor Beta-1 Subunit, Human 17 0.64 Binding ≤ 10μM
GBRB2_HUMAN P47870 GABA Receptor Beta-2 Subunit, Human 17 0.64 Binding ≤ 10μM
GBRB3_HUMAN P28472 GABA Receptor Beta-3 Subunit, Human 17 0.64 Binding ≤ 10μM
GBRD_HUMAN O14764 GABA Receptor Delta Subunit, Human 17 0.64 Binding ≤ 10μM
GBRE_HUMAN P78334 GABA Receptor Epsilon Subunit, Human 17 0.64 Binding ≤ 10μM
GBRG1_HUMAN Q8N1C3 GABA Receptor Gamma-1 Subunit, Human 17 0.64 Binding ≤ 10μM
GBRG2_HUMAN P18507 GABA Receptor Gamma-2 Subunit, Human 17 0.64 Binding ≤ 10μM
GBRG3_HUMAN Q99928 GABA Receptor Gamma-3 Subunit, Human 17 0.64 Binding ≤ 10μM
GBRP_HUMAN O00591 GABA Receptor Pi Subunit, Human 17 0.64 Binding ≤ 10μM
GBRT_HUMAN Q9UN88 GABA Receptor Theta Subunit, Human 17 0.64 Binding ≤ 10μM
Z104301 Z104301 GABA-A Receptor; Anion Channel 1000 0.49 Binding ≤ 10μM
ANDR_HUMAN P10275 Androgen Receptor, Human 5900 0.43 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 2 0.72 Functional ≤ 10μM
Z80418 Z80418 RAW264.7 (Monocytic-macrophage Leukemia Cells) 500 0.52 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) 3.74 8.29 -10.1 0 2 0 30 222.243 1 ↓

Analogs

3978503
3978503
4534390
4534390
4544252
4544252
8681494
8681494

Draw Identity 99% 90% 80% 70%

Popular Name: (-)-EPIGALLOCATECHIN GALLATE (-)-EPIGALLOCATECHIN GALLATE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
6PGD-1-E 6-phosphogluconate Dehydrogenase (cluster #1 Of 1), Eukaryotic Eukaryotes 720 0.26 Binding ≤ 10μM
BCL2-1-E Apoptosis Regulator Bcl-2 (cluster #1 Of 2), Eukaryotic Eukaryotes 234 0.28 Binding ≤ 10μM
ERG1-3-E Squalene Monooxygenase (cluster #3 Of 3), Eukaryotic Eukaryotes 690 0.26 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 6026 0.22 Binding ≤ 10μM
MET-1-E Hepatocyte Growth Factor Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 3300 0.23 Binding ≤ 10μM
MK14-2-E MAP Kinase P38 Alpha (cluster #2 Of 3), Eukaryotic Eukaryotes 2210 0.24 Binding ≤ 10μM
MMP14-1-E Matrix Metalloproteinase 14 (cluster #1 Of 3), Eukaryotic Eukaryotes 6800 0.22 Binding ≤ 10μM
MMP2-2-E 72 KDa Type IV Collagenase (cluster #2 Of 3), Eukaryotic Eukaryotes 9600 0.21 Binding ≤ 10μM
Q965D5-1-E Enoyl-acyl-carrier Protein Reductase (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.34 Binding ≤ 10μM
Q965D6-1-E 3-oxoacyl-acyl-carrier Protein Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 300 0.28 Binding ≤ 10μM
Q965D7-2-E Fatty Acid Synthase (cluster #2 Of 2), Eukaryotic Eukaryotes 400 0.27 Binding ≤ 10μM
G6PD-1-F Glucose-6-phosphate 1-dehydrogenase (cluster #1 Of 1), Fungal Fungi 250 0.28 Binding ≤ 10μM
Z50142-1-O Influenza A Virus (A/PR/8/34(H1N1)) (cluster #1 Of 2), Other Other 391 0.27 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 9900 0.21 Functional ≤ 10μM
Z80156-1-O HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other Other 9400 0.21 Functional ≤ 10μM
Q72547-1-V Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral Viruses 730 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q965D6_PLAFA Q965D6 3-oxoacyl-acyl-carrier Protein Reductase, Plafa 300 0.28 Binding ≤ 1μM
6PGD_HUMAN P52209 6-phosphogluconate Dehydrogenase, Human 720 0.26 Binding ≤ 1μM
BCL2_HUMAN P10415 Apoptosis Regulator Bcl-2, Human 234.422882 0.28 Binding ≤ 1μM
Q965D5_PLAFA Q965D5 Enoyl-acyl-carrier Protein Reductase, Plafa 186 0.29 Binding ≤ 1μM
Q965D7_PLAFA Q965D7 Fatty Acid Synthase, Plafa 400 0.27 Binding ≤ 1μM
G6PD_YEAST P11412 Glucose-6-phosphate 1-dehydrogenase, Yeast 250 0.28 Binding ≤ 1μM
Q72547_9HIV1 Q72547 Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1 730 0.26 Binding ≤ 1μM
ERG1_RAT P52020 Squalene Monooxygenase, Rat 690 0.26 Binding ≤ 1μM
Q965D6_PLAFA Q965D6 3-oxoacyl-acyl-carrier Protein Reductase, Plafa 300 0.28 Binding ≤ 10μM
6PGD_HUMAN P52209 6-phosphogluconate Dehydrogenase, Human 720 0.26 Binding ≤ 10μM
BCL2_HUMAN P10415 Apoptosis Regulator Bcl-2, Human 234.422882 0.28 Binding ≤ 10μM
Q965D5_PLAFA Q965D5 Enoyl-acyl-carrier Protein Reductase, Plafa 186 0.29 Binding ≤ 10μM
Q965D7_PLAFA Q965D7 Fatty Acid Synthase, Plafa 400 0.27 Binding ≤ 10μM
G6PD_YEAST P11412 Glucose-6-phosphate 1-dehydrogenase, Yeast 250 0.28 Binding ≤ 10μM
MET_HUMAN P08581 Hepatocyte Growth Factor Receptor, Human 10000 0.21 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 6025.59586 0.22 Binding ≤ 10μM
Q72547_9HIV1 Q72547 Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1 730 0.26 Binding ≤ 10μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 2210 0.24 Binding ≤ 10μM
MMP14_HUMAN P50281 Matrix Metalloproteinase 14, Human 6800 0.22 Binding ≤ 10μM
MMP2_HUMAN P08253 Matrix Metalloproteinase-2, Human 9600 0.21 Binding ≤ 10μM
ERG1_RAT P52020 Squalene Monooxygenase, Rat 690 0.26 Binding ≤ 10μM
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 9400 0.21 Functional ≤ 10μM
Z50142 Z50142 Influenza A Virus (A/PR/8/34(H1N1)) 391 0.27 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 9900 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) 2.25 -6.71 -20.66 8 11 0 197 458.375 4 ↓
Hi High (pH 8-9.5) 2.25 -5.81 -60.24 7 11 -1 200 457.367 4 ↓
Hi High (pH 8-9.5) 2.25 -5.67 -56.02 7 11 -1 200 457.367 4 ↓

Analogs

897727
897727

Draw Identity 99% 90% 80% 70%

Popular Name: Petunidin Petunidin

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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) -0.73 -3.27 -12.44 5 7 0 122 317.273 2 ↓
Hi High (pH 8-9.5) -2.05 -0.68 -44.55 3 7 0 121 316.265 2 ↓
Hi High (pH 8-9.5) -2.05 -0.56 -34.95 3 7 0 121 316.265 2 ↓

Analogs

3954302
3954302

Draw Identity 99% 90% 80% 70%

Popular Name: Malvidin Malvidin

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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) -0.42 -1.21 -12.64 4 7 0 111 331.3 3 ↓
Hi High (pH 8-9.5) -0.42 -0.33 -31.99 3 7 0 113 330.292 3 ↓
Hi High (pH 8-9.5) -0.42 -0.33 -38.41 3 7 0 113 330.292 3 ↓

Analogs

16889837
16889837
6920405
6920405

Draw Identity 99% 90% 80% 70%

Popular Name: Raffinose Raffinose

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CDK1-2-E Cyclin-dependent Kinase 1 (cluster #2 Of 4), Eukaryotic Eukaryotes 150 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CDK1_HUMAN P06493 Cyclin-dependent Kinase 1, Human 150 0.28 Binding ≤ 1μM
CDK1_HUMAN P06493 Cyclin-dependent Kinase 1, Human 150 0.28 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -4.90 -22.11 -18.64 11 16 0 269 504.438 8 ↓

Analogs

16889837
16889837
6920405
6920405

Draw Identity 99% 90% 80% 70%

Popular Name: Raffinose Raffinose

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CDK1-2-E Cyclin-dependent Kinase 1 (cluster #2 Of 4), Eukaryotic Eukaryotes 150 0.28 Binding ≤ 10μM
Z81034-2-O A2780 (Ovarian Carcinoma Cells) (cluster #2 Of 10), Other Other 60 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CDK1_HUMAN P06493 Cyclin-dependent Kinase 1, Human 150 0.28 Binding ≤ 1μM
CDK1_HUMAN P06493 Cyclin-dependent Kinase 1, Human 150 0.28 Binding ≤ 10μM
Z81034 Z81034 A2780 (Ovarian Carcinoma Cells) 60 0.30 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) -4.90 -22.23 -17.5 11 16 0 269 504.438 8 ↓

Analogs

16889837
16889837
6920405
6920405

Draw Identity 99% 90% 80% 70%

Popular Name: Raffinose Raffinose

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CDK1-2-E Cyclin-dependent Kinase 1 (cluster #2 Of 4), Eukaryotic Eukaryotes 150 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CDK1_HUMAN P06493 Cyclin-dependent Kinase 1, Human 150 0.28 Binding ≤ 1μM
CDK1_HUMAN P06493 Cyclin-dependent Kinase 1, Human 150 0.28 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -4.90 -22.38 -18.14 11 16 0 269 504.438 8 ↓

Analogs

8220929
8220929
16889837
16889837
40164424
40164424
40164425
40164425
40164426
40164426

Draw Identity 99% 90% 80% 70%

Popular Name: raffinose raffinose

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CDK1-2-E Cyclin-dependent Kinase 1 (cluster #2 Of 4), Eukaryotic Eukaryotes 150 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CDK1_HUMAN P06493 Cyclin-dependent Kinase 1, Human 150 0.28 Binding ≤ 1μM
CDK1_HUMAN P06493 Cyclin-dependent Kinase 1, Human 150 0.28 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -4.90 -23 -18.75 11 16 0 269 504.438 8 ↓

Analogs

2149675
2149675

Draw Identity 99% 90% 80% 70%

Popular Name: Genistein Genistein

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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 5000 0.37 Binding ≤ 10μM
ABCG2-1-E ATP-binding Cassette Sub-family G Member 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 8800 0.35 Binding ≤ 10μM
ABL1-1-E Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.35 Binding ≤ 10μM
AOFA-4-E Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic Eukaryotes 900 0.42 Binding ≤ 10μM
AOFB-4-E Monoamine Oxidase B (cluster #4 Of 8), Eukaryotic Eukaryotes 900 0.42 Binding ≤ 10μM
DHB1-1-E Estradiol 17-beta-dehydrogenase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2210 0.40 Binding ≤ 10μM
EGFR-2-E Epidermal Growth Factor Receptor ErbB1 (cluster #2 Of 4), Eukaryotic Eukaryotes 2600 0.39 Binding ≤ 10μM
ERR1-1-E Estrogen-related Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.56 Binding ≤ 10μM
ERR2-1-E Estrogen-related Receptor Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 395 0.45 Binding ≤ 10μM
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 990 0.42 Binding ≤ 10μM
ESR2-4-E Estrogen Receptor Beta (cluster #4 Of 4), Eukaryotic Eukaryotes 990 0.42 Binding ≤ 10μM
MGA-3-E Maltase-glucoamylase (cluster #3 Of 3), Eukaryotic Eukaryotes 2610 0.39 Binding ≤ 10μM
Q965D7-2-E Fatty Acid Synthase (cluster #2 Of 2), Eukaryotic Eukaryotes 7000 0.36 Binding ≤ 10μM
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 950 0.42 Functional ≤ 10μM
ESR2-2-E Estrogen Receptor Beta (cluster #2 Of 2), Eukaryotic Eukaryotes 956 0.42 Functional ≤ 10μM
ADO-1-E Aldehyde Oxidase (cluster #1 Of 3), Eukaryotic Eukaryotes 340 0.45 ADME/T ≤ 10μM
Z50420-1-O Trypanosoma Brucei Brucei (cluster #1 Of 7), Other Other 4200 0.38 Functional ≤ 10μM
Z80030-1-O ANN-1 (cluster #1 Of 2), Other Other 8000 0.36 Functional ≤ 10μM
Z80037-1-O Balb/MK (cluster #1 Of 1), Other Other 9100 0.35 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 1000 0.42 Functional ≤ 10μM
Z81068-1-O Ishikawa (Uterine Carcinoma Cells) (cluster #1 Of 1), Other Other 510 0.44 Functional ≤ 10μM
Z81247-2-O HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other Other 956 0.42 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 1000 0.42 Binding ≤ 1μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 20 0.54 Binding ≤ 1μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 1.3 0.62 Binding ≤ 1μM
ERR1_HUMAN P11474 Estrogen-related Receptor Alpha, Human 10 0.56 Binding ≤ 1μM
ERR2_HUMAN O95718 Estrogen-related Receptor Beta, Human 395 0.45 Binding ≤ 1μM
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 900 0.42 Binding ≤ 1μM
AOFB_HUMAN P27338 Monoamine Oxidase B, Human 900 0.42 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 5000 0.37 Binding ≤ 10μM
ABCG2_HUMAN Q9UNQ0 ATP-binding Cassette Sub-family G Member 2, Human 6900 0.36 Binding ≤ 10μM
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 1000 0.42 Binding ≤ 10μM
DHB1_HUMAN P14061 Estradiol 17-beta-dehydrogenase 1, Human 2210 0.40 Binding ≤ 10μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 1145 0.42 Binding ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 1.3 0.62 Binding ≤ 10μM
ERR1_HUMAN P11474 Estrogen-related Receptor Alpha, Human 10 0.56 Binding ≤ 10μM
ERR2_HUMAN O95718 Estrogen-related Receptor Beta, Human 395 0.45 Binding ≤ 10μM
Q965D7_PLAFA Q965D7 Fatty Acid Synthase, Plafa 7000 0.36 Binding ≤ 10μM
MGA_HUMAN O43451 Maltase-glucoamylase, Human 2610 0.39 Binding ≤ 10μM
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 900 0.42 Binding ≤ 10μM
AOFB_HUMAN P27338 Monoamine Oxidase B, Human 900 0.42 Binding ≤ 10μM
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 10000 0.35 Binding ≤ 10μM
Z80030 Z80030 ANN-1 8000 0.36 Functional ≤ 10μM
Z80037 Z80037 Balb/MK 9100 0.35 Functional ≤ 10μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 810 0.43 Functional ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 1.7 0.61 Functional ≤ 10μM
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 73 0.50 Functional ≤ 10μM
Z81068 Z81068 Ishikawa (Uterine Carcinoma Cells) 510 0.44 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 1000 0.42 Functional ≤ 10μM
Z50420 Z50420 Trypanosoma Brucei Brucei 4200 0.38 Functional ≤ 10μM
ADO_HUMAN Q06278 Aldehyde Oxidase, Human 340 0.45 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) 2.27 1.08 -13.3 3 5 0 91 270.24 1 ↓

Analogs

8579422
8579422
9915770
9915770
9915771
9915771
13508244
13508244
13522679
13522679

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Popular Name: Sedoheptulose Sedoheptulose

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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 -9.61 -14.04 6 7 0 138 210.182 6 ↓
Ref Reference (pH 7) -3.92 -9.66 -17.17 6 7 0 138 210.182 6 ↓
Hi High (pH 8-9.5) -3.92 -8.91 -59.59 5 7 -1 141 209.174 6 ↓

Analogs

4353180
4353180
8579422
8579422
9915770
9915770
9915771
9915771
13508244
13508244

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Popular Name: Sedoheptulose Sedoheptulose

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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) -3.93 -11.63 -16.33 6 7 0 138 210.182 6 ↓

Analogs

4353160
4353160
4353180
4353180

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Popular Name: Sedoheptulose Sedoheptulose

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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) -3.92 -9.38 -17.2 6 7 0 138 210.182 6 ↓
Hi High (pH 8-9.5) -3.92 -8.63 -59.25 5 7 -1 141 209.174 6 ↓

Analogs

13508244
13508244
13522679
13522679
13522684
13522684
4353160
4353160
4353180
4353180

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Popular Name: D-MANNOHEPTULOSE D-MANNOHEPTULOSE

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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) -3.92 -11.36 -17.07 6 7 0 138 210.182 6 ↓
Ref Reference (pH 7) -3.07 -11.35 -14.34 6 7 0 138 210.182 6 ↓
Hi High (pH 8-9.5) -3.92 -10.61 -59.44 5 7 -1 141 209.174 6 ↓

Analogs

14879959
14879959
14879961
14879961
40164432
40164432

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Popular Name: lutein lutein

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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) 9.31 19.09 -8.95 2 2 0 40 568.886 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Acetoin Acetoin

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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) -0.41 0.67 -5.78 1 2 0 37 88.106 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Acetoin Acetoin

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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) -0.41 0.65 -6.18 1 2 0 37 88.106 1 ↓

Analogs

3947430
3947430
3947429
3947429

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Popular Name: RUTIN RUTIN

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 9 0.26 Binding ≤ 10μM
ADA2C-1-E Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 9 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA2A_HUMAN P08913 Alpha-2a Adrenergic Receptor, Human 9 0.26 Binding ≤ 1μM
ADA2C_HUMAN P18825 Alpha-2c Adrenergic Receptor, Human 9 0.26 Binding ≤ 1μM
ADA2A_HUMAN P08913 Alpha-2a Adrenergic Receptor, Human 9 0.26 Binding ≤ 10μM
ADA2C_HUMAN P18825 Alpha-2c Adrenergic Receptor, Human 9 0.26 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.06 -12.88 -23.26 10 16 0 269 610.521 6 ↓

Analogs

14168
14168

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Popular Name: Phloretin Phloretin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-11-O Plasmodium Falciparum (cluster #11 Of 22), Other Other 10000 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 10000 0.35 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.66 -0.03 -11.77 4 5 0 98 274.272 4 ↓
Hi High (pH 8-9.5) 2.66 0.69 -39.81 3 5 -1 101 273.264 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Daidzein Daidzein

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ALDH2-1-E Aldehyde Dehydrogenase (cluster #1 Of 2), Eukaryotic Eukaryotes 9000 0.37 Binding ≤ 10μM
AOFA-4-E Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic Eukaryotes 30 0.55 Binding ≤ 10μM
AOFB-4-E Monoamine Oxidase B (cluster #4 Of 8), Eukaryotic Eukaryotes 30 0.55 Binding ≤ 10μM
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 6300 0.38 Binding ≤ 10μM
ESR2-4-E Estrogen Receptor Beta (cluster #4 Of 4), Eukaryotic Eukaryotes 5900 0.39 Binding ≤ 10μM
Z81068-1-O Ishikawa (Uterine Carcinoma Cells) (cluster #1 Of 1), Other Other 1200 0.44 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 450 0.47 Binding ≤ 1μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 300 0.48 Binding ≤ 1μM
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 30 0.55 Binding ≤ 1μM
AOFB_HUMAN P27338 Monoamine Oxidase B, Human 30 0.55 Binding ≤ 1μM
ALDH2_HUMAN P05091 Aldehyde Dehydrogenase, Human 9000 0.37 Binding ≤ 10μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 1800 0.42 Binding ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 1100 0.44 Binding ≤ 10μM
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 30 0.55 Binding ≤ 10μM
AOFB_HUMAN P27338 Monoamine Oxidase B, Human 30 0.55 Binding ≤ 10μM
Z81068 Z81068 Ishikawa (Uterine Carcinoma Cells) 1200 0.44 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.56 2.64 -11.61 2 4 0 71 254.241 1 ↓

Analogs

4228277
4228277
4404281
4404281
4528545
4528545
4528546
4528546
4528547
4528547

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Popular Name: L-Menthol L-Menthol

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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) 3.34 3.82 -2 1 1 0 20 156.269 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: BERBERINE CHLORIDE BERBERINE CHLORIDE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 374 0.36 Binding ≤ 10μM
CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 9200 0.28 Binding ≤ 10μM
Z50420-2-O Trypanosoma Brucei Brucei (cluster #2 Of 7), Other Other 1100 0.33 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 800 0.34 Functional ≤ 10μM
Z50426-6-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #6 Of 9), Other Other 968 0.34 Functional ≤ 10μM
Z50530-1-O Human Herpesvirus 5 (cluster #1 Of 5), Other Other 680 0.35 Functional ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 130 0.39 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 6270 0.29 Functional ≤ 10μM
Z81115-1-O KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other Other 7320 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 289 0.37 Binding ≤ 1μM
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 289 0.37 Binding ≤ 10μM
CHLE_HORSE P81908 Cholinesterase, Horse 9200 0.28 Binding ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 6270 0.29 Functional ≤ 10μM
Z50530 Z50530 Human Herpesvirus 5 680 0.35 Functional ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 130 0.39 Functional ≤ 10μM
Z81115 Z81115 KB (Squamous Cell Carcinoma) 7320 0.29 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 800 0.34 Functional ≤ 10μM
Z50426 Z50426 Plasmodium Falciparum (isolate K1 / Thailand) 968 0.34 Functional ≤ 10μM
Z50420 Z50420 Trypanosoma Brucei Brucei 1100 0.33 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.20 8.91 -32.71 0 5 1 41 336.367 2 ↓

Analogs

13523661
13523661

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Popular Name: cinnamaldehyde cinnamaldehyde

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRPA1-2-E Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #2 Of 5), Eukaryotic Eukaryotes 6500 0.73 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TRPA1_HUMAN O75762 Transient Receptor Potential Cation Channel Subfamily A Member 1, Human 6500 0.73 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) 2.48 5.49 -7.64 0 1 0 17 132.162 2 ↓

Analogs

12496173
12496173
35822478
35822478
2053
2053

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Popular Name: Salicin Salicin

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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) -1.04 -7.34 -8.93 5 7 0 120 286.28 4 ↓

Analogs

12503234
12503234
36378000
36378000

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Popular Name: Vitamin K1 Vitamin K1

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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) 8.80 19.61 -5.57 0 2 0 34 450.707 14 ↓

Analogs

12503234
12503234
36378000
36378000

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Popular Name: Vitamin K1 Vitamin K1

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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) 8.80 19.6 -5.55 0 2 0 34 450.707 14 ↓

Analogs

12503234
12503234
36378000
36378000

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Popular Name: Vitamin K1 Vitamin K1

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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) 8.80 19.59 -5.58 0 2 0 34 450.707 14 ↓

Analogs

12503234
12503234
36378000
36378000

Draw Identity 99% 90% 80% 70%

Popular Name: Vitamin K1 Vitamin K1

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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) 8.80 19.6 -5.6 0 2 0 34 450.707 14 ↓

Analogs

2162335
2162335
3861538
3861538

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Popular Name: PERILLYL ALCOHOL PERILLYL ALCOHOL

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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) 2.37 3.95 -3.02 1 1 0 20 152.237 2 ↓

Analogs

4521773
4521773
2162335
2162335

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Popular Name: (S)-(4-(Prop-1-en-2-yl)cyclohex-1-en-1-yl)methanol (S)-(4-(Prop-1-en-2-yl)cyclohex-…

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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) 2.37 3.94 -3.02 1 1 0 20 152.237 2 ↓

Analogs

1529472
1529472

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Popular Name: Perillaldehyde Perillaldehyde

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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) 2.83 2.56 -6.08 0 1 0 17 150.221 2 ↓

Analogs

1529473
1529473

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Popular Name: (S)-4-(prop-1-En-2-yl)cyclohex-1-enecarbaldehyde (S)-4-(prop-1-En-2-yl)cyclohex-1…

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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) 2.83 2.57 -6.06 0 1 0 17 150.221 2 ↓

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