UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenyl 2-O-(6-deoxyhexopyranosyl)hexopyranoside 3,5-dihydroxy-4-[3-(4-hydroxyphe…

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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) 0.17 -8.74 -25.92 9 14 0 236 582.555 9 ↓
Hi High (pH 8-9.5) 0.17 -8.01 -57.24 8 14 -1 239 581.547 9 ↓

Analogs

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Popular Name: 3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenyl 2-O-(6-deoxyhexopyranosyl)hexopyranoside 3,5-dihydroxy-4-[3-(4-hydroxyphe…

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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) 0.17 -8.46 -26.02 9 14 0 236 582.555 9 ↓
Hi High (pH 8-9.5) 0.17 -7.73 -57.43 8 14 -1 239 581.547 9 ↓

Analogs

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Popular Name: 3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenyl 2-O-(6-deoxyhexopyranosyl)hexopyranoside 3,5-dihydroxy-4-[3-(4-hydroxyphe…

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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) 0.17 -7.88 -23.59 9 14 0 236 582.555 9 ↓
Hi High (pH 8-9.5) 0.17 -7.16 -56.52 8 14 -1 239 581.547 9 ↓

Analogs

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Popular Name: 3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenyl 2-O-(6-deoxyhexopyranosyl)hexopyranoside 3,5-dihydroxy-4-[3-(4-hydroxyphe…

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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) 0.17 -7.27 -27.01 9 14 0 236 582.555 9 ↓
Hi High (pH 8-9.5) 0.17 -6.54 -59.14 8 14 -1 239 581.547 9 ↓

Analogs

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Popular Name: Oleanolic acid Oleanolic acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DPOLB-2-E DNA Polymerase Beta (cluster #2 Of 3), Eukaryotic Eukaryotes 7500 0.22 Binding ≤ 10μM
PTN1-3-E Protein-tyrosine Phosphatase 1B (cluster #3 Of 4), Eukaryotic Eukaryotes 7600 0.22 Binding ≤ 10μM
PTN2-2-E T-cell Protein-tyrosine Phosphatase (cluster #2 Of 3), Eukaryotic Eukaryotes 3400 0.23 Binding ≤ 10μM
GPBAR-2-E G-protein Coupled Bile Acid Receptor 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 2250 0.24 Functional ≤ 10μM
NR1H4-2-E Bile Acid Receptor FXR (cluster #2 Of 2), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
Z50420-3-O Trypanosoma Brucei Brucei (cluster #3 Of 7), Other Other 6400 0.22 Functional ≤ 10μM
Z80928-4-O HCT-116 (Colon Carcinoma Cells) (cluster #4 Of 9), Other Other 4800 0.23 Functional ≤ 10μM
Z80897-2-O H9 (T-lymphoid Cells) (cluster #2 Of 2), Other Other 3700 0.23 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DPOLB_RAT P06766 DNA Polymerase Beta, Rat 3700 0.23 Binding ≤ 10μM
DPOLB_HUMAN P06746 DNA Polymerase Beta, Human 8800 0.21 Binding ≤ 10μM
PTN1_HUMAN P18031 Protein-tyrosine Phosphatase 1B, Human 3370 0.23 Binding ≤ 10μM
PTN2_HUMAN P17706 T-cell Protein-tyrosine Phosphatase, Human 3400 0.23 Binding ≤ 10μM
NR1H4_HUMAN Q96RI1 Bile Acid Receptor FXR, Human 0.1 0.42 Functional ≤ 10μM
GPBAR_HUMAN Q8TDU6 G-protein Coupled Bile Acid Receptor 1, Human 2250 0.24 Functional ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 4800 0.23 Functional ≤ 10μM
Z50420 Z50420 Trypanosoma Brucei Brucei 6400 0.22 Functional ≤ 10μM
Z80897 Z80897 H9 (T-lymphoid Cells) 3700 0.23 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) 6.73 12.27 -52.74 1 3 -1 60 455.703 1 ↓
Lo Low (pH 4.5-6) 6.73 10.3 -5.37 2 3 0 58 456.711 1 ↓

Analogs

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Popular Name: Baicailin Baicailin

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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) 0.55 -0.5 -51.58 5 11 -1 190 445.356 4 ↓
Hi High (pH 8-9.5) 0.55 0.57 -117.87 4 11 -2 193 444.348 4 ↓

Analogs

33949416
33949416
33949417
33949417
33949418
33949418

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Popular Name: Baicailin Baicailin

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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) 0.55 -0.55 -50.78 5 11 -1 190 445.356 4 ↓
Hi High (pH 8-9.5) 0.55 0.52 -114.09 4 11 -2 193 444.348 4 ↓

Analogs

4349040
4349040
4349042
4349042
12153569
12153569
13424717
13424717
3943903
3943903

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Popular Name: Baicailin Baicailin

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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) 0.55 0.3 -54.78 5 11 -1 190 445.356 4 ↓
Hi High (pH 8-9.5) 0.55 1.37 -119.67 4 11 -2 193 444.348 4 ↓

Analogs

33949416
33949416
33949417
33949417
33949418
33949418

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Popular Name: Baicailin Baicailin

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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) 0.55 0.46 -54.57 5 11 -1 190 445.356 4 ↓
Hi High (pH 8-9.5) 0.55 1.53 -117.55 4 11 -2 193 444.348 4 ↓

Analogs

4098855
4098855

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Popular Name: Peganine Peganine

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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 3.34 -26.34 2 3 1 37 189.238 0 ↓
Ref Reference (pH 7) 1.04 3.34 -26.08 2 3 1 37 189.238 0 ↓
Hi High (pH 8-9.5) 1.04 2.91 -8.05 1 3 0 36 188.23 0 ↓

Analogs

4349869
4349869
4349874
4349874
4349876
4349876

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Popular Name: 3-hydroxy-5-oxo-oxocane-2,3-dicarboxylic 3-hydroxy-5-oxo-oxocane-2,3-dica…

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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) -1.96 -1.78 -121.58 1 7 -2 126 230.172 2 ↓

Analogs

4349879
4349879
4349869
4349869
4349874
4349874

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Popular Name: 3-hydroxy-5-oxo-oxocane-2,3-dicarboxylic 3-hydroxy-5-oxo-oxocane-2,3-dica…

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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) -1.96 -1.93 -133.06 1 7 -2 126 230.172 2 ↓

Analogs

4349876
4349876
4349879
4349879
4349869
4349869

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Popular Name: 3-hydroxy-5-oxo-oxocane-2,3-dicarboxylic 3-hydroxy-5-oxo-oxocane-2,3-dica…

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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) -1.96 -2.14 -133.3 1 7 -2 126 230.172 2 ↓

Analogs

4349874
4349874
4349876
4349876
4349879
4349879

Draw Identity 99% 90% 80% 70%

Popular Name: 3-hydroxy-5-oxo-oxocane-2,3-dicarboxylic 3-hydroxy-5-oxo-oxocane-2,3-dica…

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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) -1.96 -1.78 -120.35 1 7 -2 126 230.172 2 ↓

Analogs

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Popular Name: 2-Methoxybenzyl alcohol 2-Methoxybenzyl 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) 1.28 1.33 -5.04 1 2 0 29 138.166 2 ↓

Analogs

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Popular Name: Quercetin Quercetin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AMPC-2-B Beta-lactamase (cluster #2 Of 6), Bacterial Bacteria 4000 0.34 Binding ≤ 10μM
AMPH-2-B Penicillin-binding Protein AmpH (cluster #2 Of 2), Bacterial Bacteria 4000 0.34 Binding ≤ 10μM
MDH-1-B Malate Dehydrogenase (cluster #1 Of 1), Bacterial Bacteria 6000 0.33 Binding ≤ 10μM
NANH-1-B Sialidase (cluster #1 Of 1), Bacterial Bacteria 9800 0.32 Binding ≤ 10μM
5NTD-1-E 5'-nucleotidase (cluster #1 Of 1), Eukaryotic Eukaryotes 45 0.47 Binding ≤ 10μM
AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 2470 0.36 Binding ≤ 10μM
AA2AR-3-E Adenosine A2a Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 6990 0.33 Binding ≤ 10μM
ABCG2-1-E ATP-binding Cassette Sub-family G Member 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 7600 0.33 Binding ≤ 10μM
AK1A1-1-E Aldehyde Reductase (cluster #1 Of 1), Eukaryotic Eukaryotes 2320 0.36 Binding ≤ 10μM
AK1CL-1-E Aldo-keto Reductase Family 1 Member C21 (cluster #1 Of 1), Eukaryotic Eukaryotes 6900 0.33 Binding ≤ 10μM
ALDR-1-E Aldose Reductase (cluster #1 Of 5), Eukaryotic Eukaryotes 2850 0.35 Binding ≤ 10μM
AOFA-4-E Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic Eukaryotes 10 0.51 Binding ≤ 10μM
CAH1-12-E Carbonic Anhydrase I (cluster #12 Of 12), Eukaryotic Eukaryotes 2680 0.35 Binding ≤ 10μM
CAH12-2-E Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic Eukaryotes 9390 0.32 Binding ≤ 10μM
CAH13-1-E Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic Eukaryotes 9030 0.32 Binding ≤ 10μM
CAH14-4-E Carbonic Anhydrase XIV (cluster #4 Of 8), Eukaryotic Eukaryotes 5410 0.34 Binding ≤ 10μM
CAH2-15-E Carbonic Anhydrase II (cluster #15 Of 15), Eukaryotic Eukaryotes 2540 0.36 Binding ≤ 10μM
CAH3-6-E Carbonic Anhydrase III (cluster #6 Of 6), Eukaryotic Eukaryotes 8100 0.32 Binding ≤ 10μM
CAH4-14-E Carbonic Anhydrase IV (cluster #14 Of 16), Eukaryotic Eukaryotes 7890 0.32 Binding ≤ 10μM
CAH5A-6-E Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic Eukaryotes 6810 0.33 Binding ≤ 10μM
CAH6-8-E Carbonic Anhydrase VI (cluster #8 Of 8), Eukaryotic Eukaryotes 6170 0.33 Binding ≤ 10μM
CAH7-8-E Carbonic Anhydrase VII (cluster #8 Of 8), Eukaryotic Eukaryotes 4840 0.34 Binding ≤ 10μM
CAH9-11-E Carbonic Anhydrase IX (cluster #11 Of 11), Eukaryotic Eukaryotes 7000 0.33 Binding ≤ 10μM
CDK1-1-E Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 450 0.40 Binding ≤ 10μM
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 12 0.50 Binding ≤ 10μM
CP1B1-1-E Cytochrome P450 1B1 (cluster #1 Of 1), Eukaryotic Eukaryotes 77 0.45 Binding ≤ 10μM
CSK21-2-E Casein Kinase II Alpha (cluster #2 Of 3), Eukaryotic Eukaryotes 850 0.39 Binding ≤ 10μM
CSK2B-3-E Casein Kinase II Beta (cluster #3 Of 3), Eukaryotic Eukaryotes 850 0.39 Binding ≤ 10μM
DHB2-1-E Estradiol 17-beta-dehydrogenase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 1540 0.37 Binding ≤ 10μM
DRD4-1-E Dopamine D4 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 8 0.52 Binding ≤ 10μM
EGFR-2-E Epidermal Growth Factor Receptor ErbB1 (cluster #2 Of 4), Eukaryotic Eukaryotes 900 0.38 Binding ≤ 10μM
GSK3A-1-E Glycogen Synthase Kinase-3 Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 2100 0.36 Binding ≤ 10μM
GSK3B-7-E Glycogen Synthase Kinase-3 Beta (cluster #7 Of 7), Eukaryotic Eukaryotes 2100 0.36 Binding ≤ 10μM
LGUL-2-E Glyoxalase I (cluster #2 Of 2), Eukaryotic Eukaryotes 3200 0.35 Binding ≤ 10μM
LOX12-2-E Arachidonate 12-lipoxygenase (cluster #2 Of 4), Eukaryotic Eukaryotes 440 0.40 Binding ≤ 10μM
LOX15-1-E Arachidonate 15-lipoxygenase (cluster #1 Of 5), Eukaryotic Eukaryotes 2200 0.36 Binding ≤ 10μM
LOX5-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic Eukaryotes 500 0.40 Binding ≤ 10μM
MRP1-1-E Multidrug Resistance-associated Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2400 0.36 Binding ≤ 10μM
NOX4-1-E NADPH Oxidase 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 680 0.39 Binding ≤ 10μM
P85A-2-E PI3-kinase P85-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 3800 0.34 Binding ≤ 10μM
P85B-2-E PI3-kinase P85-beta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 3800 0.34 Binding ≤ 10μM
PA21B-2-E Phospholipase A2 Group 1B (cluster #2 Of 3), Eukaryotic Eukaryotes 2000 0.36 Binding ≤ 10μM
PIM1-1-E Serine/threonine-protein Kinase PIM1 (cluster #1 Of 1), Eukaryotic Eukaryotes 43 0.47 Binding ≤ 10μM
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 3800 0.34 Binding ≤ 10μM
PK3CB-1-E PI3-kinase P110-beta Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3800 0.34 Binding ≤ 10μM
PK3CD-1-E PI3-kinase P110-delta Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3800 0.34 Binding ≤ 10μM
PK3CG-1-E PI3-kinase P110-gamma Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 3800 0.34 Binding ≤ 10μM
Q965D5-1-E Enoyl-acyl-carrier Protein Reductase (cluster #1 Of 1), Eukaryotic Eukaryotes 473 0.40 Binding ≤ 10μM
Q965D6-1-E 3-oxoacyl-acyl-carrier Protein Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 5400 0.34 Binding ≤ 10μM
Q965D7-2-E Fatty Acid Synthase (cluster #2 Of 2), Eukaryotic Eukaryotes 1500 0.37 Binding ≤ 10μM
TRY1-1-E Trypsin I (cluster #1 Of 5), Eukaryotic Eukaryotes 7100 0.33 Binding ≤ 10μM
XDH-2-E Xanthine Dehydrogenase (cluster #2 Of 2), Eukaryotic Eukaryotes 1200 0.38 Binding ≤ 10μM
LOX5-6-E Arachidonate 5-lipoxygenase (cluster #6 Of 7), Eukaryotic Eukaryotes 10000 0.32 Functional ≤ 10μM
CP1A1-1-E Cytochrome P450 1A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 660 0.39 ADME/T ≤ 10μM
CP1A2-1-E Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 4097 0.34 ADME/T ≤ 10μM
CP1B1-1-E Cytochrome P450 1B1 (cluster #1 Of 3), Eukaryotic Eukaryotes 23 0.49 ADME/T ≤ 10μM
Z102178-2-O Liver Microsomes (cluster #2 Of 2), Other Other 7500 0.33 Functional ≤ 10μM
Z102342-1-O Liver (cluster #1 Of 1), Other Other 6000 0.33 Functional ≤ 10μM
Z50425-11-O Plasmodium Falciparum (cluster #11 Of 22), Other Other 8900 0.32 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 8500 0.32 Functional ≤ 10μM
Z80418-2-O RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #2 Of 9), Other Other 9600 0.32 Functional ≤ 10μM
Z81000-1-O HT-22 (Hippocampal Cells) (cluster #1 Of 1), Other Other 2980 0.35 Functional ≤ 10μM
Z81072-1-O Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other Other 5000 0.34 Functional ≤ 10μM
R1AB-1-V Replicase Polyprotein 1ab (cluster #1 Of 1), Viral Viruses 8100 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5NTD_RAT P21588 5'-nucleotidase, Rat 45.3 0.47 Binding ≤ 1μM
ALDR_RAT P07943 Aldose Reductase, Rat 1000 0.38 Binding ≤ 1μM
ALDR_HUMAN P15121 Aldose Reductase, Human 14.8 0.50 Binding ≤ 1μM
LOX12_HUMAN P18054 Arachidonate 12-lipoxygenase, Human 440 0.40 Binding ≤ 1μM
LOX15_RABIT P12530 Arachidonate 15-lipoxygenase, Rabit 430 0.41 Binding ≤ 1μM
LOX5_RAT P12527 Arachidonate 5-lipoxygenase, Rat 200 0.43 Binding ≤ 1μM
LOX5_HUMAN P09917 Arachidonate 5-lipoxygenase, Human 790 0.39 Binding ≤ 1μM
CSK21_HUMAN P68400 Casein Kinase II Alpha, Human 850 0.39 Binding ≤ 1μM
CSK2B_HUMAN P67870 Casein Kinase II Beta, Human 850 0.39 Binding ≤ 1μM
CDK1_HUMAN P06493 Cyclin-dependent Kinase 1, Human 450 0.40 Binding ≤ 1μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 12 0.50 Binding ≤ 1μM
CP1B1_HUMAN Q16678 Cytochrome P450 1B1, Human 77 0.45 Binding ≤ 1μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 7.8 0.52 Binding ≤ 1μM
Q965D5_PLAFA Q965D5 Enoyl-acyl-carrier Protein Reductase, Plafa 22 0.49 Binding ≤ 1μM
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 900 0.38 Binding ≤ 1μM
AOFA_BOVIN P21398 Monoamine Oxidase A, Bovin 10 0.51 Binding ≤ 1μM
NOX4_HUMAN Q9NPH5 NADPH Oxidase 4, Human 680 0.39 Binding ≤ 1μM
PIM1_HUMAN P11309 Serine/threonine-protein Kinase PIM1, Human 25 0.48 Binding ≤ 1μM
Q965D6_PLAFA Q965D6 3-oxoacyl-acyl-carrier Protein Reductase, Plafa 5400 0.34 Binding ≤ 10μM
5NTD_RAT P21588 5'-nucleotidase, Rat 45.3 0.47 Binding ≤ 10μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 2470 0.36 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 6990 0.33 Binding ≤ 10μM
AK1A1_RAT P51635 Aldehyde Reductase, Rat 2320 0.36 Binding ≤ 10μM
AK1CL_MOUSE Q91WR5 Aldo-keto Reductase Family 1 Member C21, Mouse 6900 0.33 Binding ≤ 10μM
ALDR_BOVIN P16116 Aldose Reductase, Bovin 2850 0.35 Binding ≤ 10μM
ALDR_RAT P07943 Aldose Reductase, Rat 1000 0.38 Binding ≤ 10μM
ALDR_HUMAN P15121 Aldose Reductase, Human 14.8 0.50 Binding ≤ 10μM
LOX12_HUMAN P18054 Arachidonate 12-lipoxygenase, Human 440 0.40 Binding ≤ 10μM
LOX15_HUMAN P16050 Arachidonate 15-lipoxygenase, Human 2200 0.36 Binding ≤ 10μM
LOX15_RABIT P12530 Arachidonate 15-lipoxygenase, Rabit 430 0.41 Binding ≤ 10μM
LOX5_HUMAN P09917 Arachidonate 5-lipoxygenase, Human 790 0.39 Binding ≤ 10μM
LOX5_RAT P12527 Arachidonate 5-lipoxygenase, Rat 200 0.43 Binding ≤ 10μM
ABCG2_HUMAN Q9UNQ0 ATP-binding Cassette Sub-family G Member 2, Human 6900 0.33 Binding ≤ 10μM
AMPC_ECOLI P00811 Beta-lactamase, Ecoli 4000 0.34 Binding ≤ 10μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 2680 0.35 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 2540 0.36 Binding ≤ 10μM
CAH3_HUMAN P07451 Carbonic Anhydrase III, Human 8100 0.32 Binding ≤ 10μM
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 7890 0.32 Binding ≤ 10μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 7000 0.33 Binding ≤ 10μM
CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 6810 0.33 Binding ≤ 10μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 6170 0.33 Binding ≤ 10μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 4840 0.34 Binding ≤ 10μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 9390 0.32 Binding ≤ 10μM
CAH13_MOUSE Q9D6N1 Carbonic Anhydrase XIII, Mouse 9030 0.32 Binding ≤ 10μM
CAH14_HUMAN Q9ULX7 Carbonic Anhydrase XIV, Human 5410 0.34 Binding ≤ 10μM
CSK21_HUMAN P68400 Casein Kinase II Alpha, Human 1100 0.38 Binding ≤ 10μM
CSK2B_HUMAN P67870 Casein Kinase II Beta, Human 1100 0.38 Binding ≤ 10μM
CDK1_HUMAN P06493 Cyclin-dependent Kinase 1, Human 450 0.40 Binding ≤ 10μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 12 0.50 Binding ≤ 10μM
CP1B1_HUMAN Q16678 Cytochrome P450 1B1, Human 77 0.45 Binding ≤ 10μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 7.8 0.52 Binding ≤ 10μM
Q965D5_PLAFA Q965D5 Enoyl-acyl-carrier Protein Reductase, Plafa 1090 0.38 Binding ≤ 10μM
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 900 0.38 Binding ≤ 10μM
DHB2_HUMAN P37059 Estradiol 17-beta-dehydrogenase 2, Human 1540 0.37 Binding ≤ 10μM
Q965D7_PLAFA Q965D7 Fatty Acid Synthase, Plafa 1500 0.37 Binding ≤ 10μM
GSK3A_HUMAN P49840 Glycogen Synthase Kinase-3 Alpha, Human 2100 0.36 Binding ≤ 10μM
GSK3B_HUMAN P49841 Glycogen Synthase Kinase-3 Beta, Human 2100 0.36 Binding ≤ 10μM
LGUL_HUMAN Q04760 Glyoxalase I, Human 3200 0.35 Binding ≤ 10μM
MDH_THETH P10584 Malate Dehydrogenase, Theth 6000 0.33 Binding ≤ 10μM
AOFA_BOVIN P21398 Monoamine Oxidase A, Bovin 10 0.51 Binding ≤ 10μM
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 2800 0.35 Binding ≤ 10μM
MRP1_HUMAN P33527 Multidrug Resistance-associated Protein 1, Human 2400 0.36 Binding ≤ 10μM
NOX4_HUMAN Q9NPH5 NADPH Oxidase 4, Human 680 0.39 Binding ≤ 10μM
AMPH_ECOLI P0AD70 Penicillin-binding Protein AmpH, Ecoli 4000 0.34 Binding ≤ 10μM
PA21B_HUMAN P04054 Phospholipase A2 Group 1B, Human 2000 0.36 Binding ≤ 10μM
PK3CA_HUMAN P42336 PI3-kinase P110-alpha Subunit, Human 3800 0.34 Binding ≤ 10μM
PK3CB_HUMAN P42338 PI3-kinase P110-beta Subunit, Human 3800 0.34 Binding ≤ 10μM
PK3CD_HUMAN O00329 PI3-kinase P110-delta Subunit, Human 3800 0.34 Binding ≤ 10μM
PK3CG_HUMAN P48736 PI3-kinase P110-gamma Subunit, Human 3800 0.34 Binding ≤ 10μM
P85A_HUMAN P27986 PI3-kinase P85-alpha Subunit, Human 3800 0.34 Binding ≤ 10μM
P85B_HUMAN O00459 PI3-kinase P85-beta Subunit, Human 3800 0.34 Binding ≤ 10μM
R1AB_CVHSA P0C6X7 Replicase Polyprotein 1ab, Cvhsa 8100 0.32 Binding ≤ 10μM
PIM1_HUMAN P11309 Serine/threonine-protein Kinase PIM1, Human 1100 0.38 Binding ≤ 10μM
NANH_CLOPE P10481 Sialidase, Clope 1700 0.37 Binding ≤ 10μM
TRY1_HUMAN P07477 Trypsin I, Human 7100 0.33 Binding ≤ 10μM
XDH_HUMAN P47989 Xanthine Dehydrogenase, Human 2620 0.36 Binding ≤ 10μM
XDH_BOVIN P80457 Xanthine Dehydrogenase, Bovin 1200 0.38 Binding ≤ 10μM
LOX5_RAT P12527 Arachidonate 5-lipoxygenase, Rat 10000 0.32 Functional ≤ 10μM
LOX5_HUMAN P09917 Arachidonate 5-lipoxygenase, Human 3000 0.35 Functional ≤ 10μM
Z81000 Z81000 HT-22 (Hippocampal Cells) 2980 0.35 Functional ≤ 10μM
Z81072 Z81072 Jurkat (Acute Leukemic T-cells) 5000 0.34 Functional ≤ 10μM
Z102342 Z102342 Liver 1800 0.37 Functional ≤ 10μM
Z102178 Z102178 Liver Microsomes 7500 0.33 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 2511.88643 0.36 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 10000 0.32 Functional ≤ 10μM
Z80418 Z80418 RAW264.7 (Monocytic-macrophage Leukemia Cells) 9600 0.32 Functional ≤ 10μM
CP1A1_HUMAN P04798 Cytochrome P450 1A1, Human 1191 0.38 ADME/T ≤ 10μM
CP1A2_HUMAN P05177 Cytochrome P450 1A2, Human 4097 0.34 ADME/T ≤ 10μM
CP1B1_HUMAN Q16678 Cytochrome P450 1B1, Human 23 0.49 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) 1.68 -2.9 -13.58 5 7 0 131 302.238 1 ↓
Mid Mid (pH 6-8) 1.94 -2.61 -43.8 4 7 -1 134 301.23 1 ↓

Analogs

4097483
4097483
4262017
4262017
4556958
4556958

Draw Identity 99% 90% 80% 70%

Popular Name: Naringin [10236-47-2] Naringin [10236-47-2]

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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) -2.73 -15.12 -17.02 6 10 0 158 340.325 4 ↓

Analogs

4097483
4097483
4262017
4262017
4556958
4556958

Draw Identity 99% 90% 80% 70%

Popular Name: Naringin [10236-47-2] Naringin [10236-47-2]

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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) -2.73 -15.04 -17.11 6 10 0 158 340.325 4 ↓

Analogs

4097483
4097483
4262017
4262017
4556958
4556958

Draw Identity 99% 90% 80% 70%

Popular Name: Naringin [10236-47-2] Naringin [10236-47-2]

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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) -2.73 -14.38 -18.56 6 10 0 158 340.325 4 ↓

Analogs

4097483
4097483
4262017
4262017
4556958
4556958

Draw Identity 99% 90% 80% 70%

Popular Name: Naringin [10236-47-2] Naringin [10236-47-2]

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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) -2.73 -14.18 -18.25 6 10 0 158 340.325 4 ↓

Analogs

4935
4935
156701
156701
338283
338283
338284
338284
895707
895707

Draw Identity 99% 90% 80% 70%

Popular Name: Naringenin Naringenin

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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) 2.12 0.86 -10.73 3 5 0 87 272.256 1 ↓
Hi High (pH 8-9.5) 2.12 1.85 -51.81 2 5 -1 90 271.248 1 ↓

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

8143556
8143556
8143560
8143560
8143564
8143564
8143568
8143568

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Popular Name: Hesperidin Hesperidin

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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) -0.55 -16.96 -21.36 8 15 0 234 610.565 7 ↓

Analogs

8143556
8143556
8143560
8143560
8143564
8143564
8143568
8143568

Draw Identity 99% 90% 80% 70%

Popular Name: Hesperidin Hesperidin

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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) -0.55 -16.87 -21.47 8 15 0 234 610.565 7 ↓

Analogs

8143556
8143556
8143560
8143560
8143564
8143564
8143568
8143568

Draw Identity 99% 90% 80% 70%

Popular Name: Hesperidin Hesperidin

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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) -0.55 -15.81 -19.4 8 15 0 234 610.565 7 ↓

Analogs

8143556
8143556
8143560
8143560
8143564
8143564
8143568
8143568

Draw Identity 99% 90% 80% 70%

Popular Name: Hesperidin Hesperidin

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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) -0.55 -16.01 -21.97 8 15 0 234 610.565 7 ↓

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

Draw Identity 99% 90% 80% 70%

Popular Name: Formononetin Formononetin

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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) 3.10 4.79 -11.77 1 4 0 60 268.268 2 ↓

Analogs

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Popular Name: 6,7-Dihydroxycoumarin 6-glucoside sesquihydrate 6,7-Dihydroxycoumarin 6-glucosid…

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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) -0.99 -9.69 -15.38 5 9 0 149 340.284 3 ↓

Analogs

519548
519548
3894276
3894276
3894277
3894277
4245693
4245693
8681624
8681624

Draw Identity 99% 90% 80% 70%

Popular Name: ESCULIN ESCULIN

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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) -0.99 -5.17 -15.27 5 9 0 150 340.284 3 ↓

Analogs

4245693
4245693
25559151
25559151
19968
19968

Draw Identity 99% 90% 80% 70%

Popular Name: 6,7-Dihydroxycoumarin 6-glucoside sesquihydrate 6,7-Dihydroxycoumarin 6-glucosid…

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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) -0.99 -4.36 -16.15 5 9 0 150 340.284 3 ↓

Analogs

4245693
4245693
8681624
8681624
11680913
11680913
11680919
11680919
25559151
25559151

Draw Identity 99% 90% 80% 70%

Popular Name: ESCULIN ESCULIN

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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) -0.99 -4.21 -17.04 5 9 0 150 340.284 3 ↓

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

5368587
5368587
5945454
5945454
13536861
13536861

Draw Identity 99% 90% 80% 70%

Popular Name: Piperine Piperine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFB-6-E Monoamine Oxidase B (cluster #6 Of 8), Eukaryotic Eukaryotes 3190 0.37 Binding ≤ 10μM
Z50466-1-O Trypanosoma Cruzi (cluster #1 Of 8), Other Other 7360 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFB_MOUSE Q8BW75 Monoamine Oxidase B, Mouse 3190 0.37 Binding ≤ 10μM
Z50466 Z50466 Trypanosoma Cruzi 4910 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) 3.33 7.98 -12.07 0 4 0 39 285.343 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Bakuchiol Bakuchiol

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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) 5.90 2.24 -3.9 1 1 0 20 256.389 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: beta-asarone beta-asarone

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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) 2.49 4.93 -6.9 0 3 0 28 208.257 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Alpha-asarone Alpha-asarone

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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) 2.49 2.4 -7.15 0 3 0 27 208.257 4 ↓

Parameters Provided:

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page.num = 1
catalog.name = indofinenp-d
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  WHERE c.free = 1 AND c.short_name LIKE 'indofinenp-d' AND ci.sub_id_fk IN (SELECT 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  WHERE c.free = 1 AND c.purchasable IN (1,2,4,5)   )    LIMIT 50

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//zinc12.docking.org/results/combination?catalog.name=indofinenp-d&filter.purchasability=purchasable

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