UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

3977787
3977787
8674071
8674071
3871476
3871476

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Popular Name: ALOIN ALOIN

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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) -0.08 -7.71 -16.88 7 10 0 177 434.397 4 ↓
Hi High (pH 8-9.5) -0.08 -6.72 -63.06 6 10 -1 180 433.389 4 ↓
Hi High (pH 8-9.5) -0.08 -6.72 -66.89 6 10 -1 180 433.389 4 ↓

Analogs

8674071
8674071
3871476
3871476
3977786
3977786

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Popular Name: ALOIN ALOIN

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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) -0.08 -7.71 -16.35 7 10 0 177 434.397 4 ↓
Hi High (pH 8-9.5) -0.08 -6.71 -64.23 6 10 -1 180 433.389 4 ↓
Hi High (pH 8-9.5) -0.08 -6.71 -64.86 6 10 -1 180 433.389 4 ↓

Analogs

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Popular Name: EDOXUDINE EDOXUDINE

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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) -0.85 -3.6 -11.99 3 7 0 105 256.258 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: EDOXUDINE EDOXUDINE

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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) -0.85 -2.14 -17.91 3 7 0 105 256.258 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: EDOXUDINE EDOXUDINE

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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) -0.85 -4.23 -13.48 3 7 0 105 256.258 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: EDOXUDINE EDOXUDINE

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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) -0.85 -3.55 -13.22 3 7 0 105 256.258 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: IPRIFLAVONE IPRIFLAVONE

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.51 9.15 -8.57 0 3 0 39 280.323 3 ↓

Analogs

34567204
34567204

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Popular Name: patulin patulin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
A3EZI9-1-V Hepatitis C Virus NS3 Protease/helicase (cluster #1 Of 3), Viral Viruses 3800 0.69 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
A3EZI9_9HEPC A3EZI9 Hepatitis C Virus NS3 Protease/helicase, 9hepc 3800 0.69 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) -0.39 0.94 -12.15 1 4 0 60 154.121 0 ↓

Analogs

34567204
34567204

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Popular Name: patulin patulin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
A3EZI9-1-V Hepatitis C Virus NS3 Protease/helicase (cluster #1 Of 3), Viral Viruses 3800 0.69 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
A3EZI9_9HEPC A3EZI9 Hepatitis C Virus NS3 Protease/helicase, 9hepc 3800 0.69 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) -0.39 0.94 -12.15 1 4 0 60 154.121 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Acetaminophen Acetaminophen

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH1-4-E Carbonic Anhydrase I (cluster #4 Of 12), Eukaryotic Eukaryotes 10000 0.64 Binding ≤ 10μM
CAH12-4-E Carbonic Anhydrase XII (cluster #4 Of 9), Eukaryotic Eukaryotes 4100 0.69 Binding ≤ 10μM
CAH15-1-E Carbonic Anhydrase 15 (cluster #1 Of 6), Eukaryotic Eukaryotes 9230 0.64 Binding ≤ 10μM
CAH2-5-E Carbonic Anhydrase II (cluster #5 Of 15), Eukaryotic Eukaryotes 6200 0.66 Binding ≤ 10μM
CAH3-1-E Carbonic Anhydrase III (cluster #1 Of 6), Eukaryotic Eukaryotes 7100 0.66 Binding ≤ 10μM
CAH7-4-E Carbonic Anhydrase VII (cluster #4 Of 8), Eukaryotic Eukaryotes 9100 0.64 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH15_MOUSE Q99N23 Carbonic Anhydrase 15, Mouse 9230 0.64 Binding ≤ 10μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 10000 0.64 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 6200 0.66 Binding ≤ 10μM
CAH3_HUMAN P07451 Carbonic Anhydrase III, Human 7100 0.66 Binding ≤ 10μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 9100 0.64 Binding ≤ 10μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 4100 0.69 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) 0.68 0.54 -10.06 2 3 0 49 151.165 1 ↓

Analogs

4217364
4217364

Draw Identity 99% 90% 80% 70%

Popular Name: Acetazolamide Acetazolamide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH-1-A Carbonic Anhydrase (cluster #1 Of 2), Archaea Archaea 60 0.78 Binding ≤ 10μM
CYNT-2-B Carbonic Anhydrase (cluster #2 Of 3), Bacterial Bacteria 9 0.87 Binding ≤ 10μM
P96878-1-B PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (cluster #1 Of 2), Bacterial Bacteria 12 0.85 Binding ≤ 10μM
Y1284-1-B Uncharacterized Protein Rv1284/MT1322 (cluster #1 Of 2), Bacterial Bacteria 481 0.68 Binding ≤ 10μM
B5SU02-5-E Alpha Carbonic Anhydrase (cluster #5 Of 6), Eukaryotic Eukaryotes 16 0.84 Binding ≤ 10μM
C0IX24-4-E Carbonic Anhydrase (cluster #4 Of 5), Eukaryotic Eukaryotes 74 0.77 Binding ≤ 10μM
CAH1-10-E Carbonic Anhydrase I (cluster #10 Of 12), Eukaryotic Eukaryotes 900 0.65 Binding ≤ 10μM
CAH10-2-E Carbonic Anhydrase-related Protein 10 (cluster #2 Of 2), Eukaryotic Eukaryotes 440 0.68 Binding ≤ 10μM
CAH11-2-E Carbonic Anhydrase-related Protein 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 440 0.68 Binding ≤ 10μM
CAH12-8-E Carbonic Anhydrase XII (cluster #8 Of 9), Eukaryotic Eukaryotes 6 0.89 Binding ≤ 10μM
CAH13-2-E Carbonic Anhydrase XIII (cluster #2 Of 7), Eukaryotic Eukaryotes 490 0.68 Binding ≤ 10μM
CAH14-7-E Carbonic Anhydrase XIV (cluster #7 Of 8), Eukaryotic Eukaryotes 440 0.68 Binding ≤ 10μM
CAH15-6-E Carbonic Anhydrase 15 (cluster #6 Of 6), Eukaryotic Eukaryotes 72 0.77 Binding ≤ 10μM
CAH2-11-E Carbonic Anhydrase II (cluster #11 Of 15), Eukaryotic Eukaryotes 7 0.88 Binding ≤ 10μM
CAH3-5-E Carbonic Anhydrase III (cluster #5 Of 6), Eukaryotic Eukaryotes 7 0.88 Binding ≤ 10μM
CAH4-12-E Carbonic Anhydrase IV (cluster #12 Of 16), Eukaryotic Eukaryotes 72 0.77 Binding ≤ 10μM
CAH5A-2-E Carbonic Anhydrase VA (cluster #2 Of 10), Eukaryotic Eukaryotes 7 0.88 Binding ≤ 10μM
CAH5B-2-E Carbonic Anhydrase VB (cluster #2 Of 9), Eukaryotic Eukaryotes 54 0.78 Binding ≤ 10μM
CAH6-1-E Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic Eukaryotes 7 0.88 Binding ≤ 10μM
CAH7-7-E Carbonic Anhydrase VII (cluster #7 Of 8), Eukaryotic Eukaryotes 16 0.84 Binding ≤ 10μM
CAH8-2-E Carbonic Anhydrase-related Protein 8 (cluster #2 Of 2), Eukaryotic Eukaryotes 440 0.68 Binding ≤ 10μM
CAH9-10-E Carbonic Anhydrase IX (cluster #10 Of 11), Eukaryotic Eukaryotes 1000 0.65 Binding ≤ 10μM
Q2PCB5-1-E Carbonic Anhydrase (cluster #1 Of 2), Eukaryotic Eukaryotes 5720 0.56 Binding ≤ 10μM
CAH1-3-E Carbonic Anhydrase I (cluster #3 Of 3), Eukaryotic Eukaryotes 250 0.71 Functional ≤ 10μM
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.92 Functional ≤ 10μM
CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 2), Eukaryotic Eukaryotes 70 0.77 Functional ≤ 10μM
CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 2), Eukaryotic Eukaryotes 25 0.82 Functional ≤ 10μM
CAN-3-F Carbonic Anhydrase (cluster #3 Of 3), Fungal Fungi 83 0.76 Binding ≤ 10μM
Q3I4V7-2-F Carbonic Anhydrase 2 (cluster #2 Of 4), Fungal Fungi 10 0.86 Binding ≤ 10μM
Q5AJ71-3-F Carbonic Anhydrase (cluster #3 Of 4), Fungal Fungi 40 0.80 Binding ≤ 10μM
Q6FTL6-1-F Carbonic Anhydrase (cluster #1 Of 1), Fungal Fungi 11 0.86 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
B5SU02_9CNID B5SU02 Alpha Carbonic Anhydrase, 9cnid 16 0.84 Binding ≤ 1μM
CAH_METTE P40881 Carbonic Anhydrase, Mette 60 0.78 Binding ≤ 1μM
Q6FTL6_CANGA Q6FTL6 Carbonic Anhydrase, Canga 11 0.86 Binding ≤ 1μM
Q5AJ71_CANAL Q5AJ71 Carbonic Anhydrase, Canal 130 0.74 Binding ≤ 1μM
CYNT_MYCTU O53573 Carbonic Anhydrase, Myctu 9 0.87 Binding ≤ 1μM
C0IX24_9CNID C0IX24 Carbonic Anhydrase, 9cnid 74 0.77 Binding ≤ 1μM
CAN_YEAST P53615 Carbonic Anhydrase, Yeast 82.6 0.76 Binding ≤ 1μM
CYNT_HELPY O24855 Carbonic Anhydrase 1, Helpy 20 0.83 Binding ≤ 1μM
CAH15_MOUSE Q99N23 Carbonic Anhydrase 15, Mouse 72 0.77 Binding ≤ 1μM
Q3I4V7_CRYNV Q3I4V7 Carbonic Anhydrase 2, Crynv 10 0.86 Binding ≤ 1μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 0.8 0.98 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 0.8 0.98 Binding ≤ 1μM
CAH2_RAT P27139 Carbonic Anhydrase II, Rat 12 0.85 Binding ≤ 1μM
CAH2_BOVIN P00921 Carbonic Anhydrase II, Bovin 16 0.84 Binding ≤ 1μM
CAH3_RAT P14141 Carbonic Anhydrase III, Rat 12 0.85 Binding ≤ 1μM
CAH3_HUMAN P07451 Carbonic Anhydrase III, Human 0.8 0.98 Binding ≤ 1μM
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 0.8 0.98 Binding ≤ 1μM
CAH4_RAT P48284 Carbonic Anhydrase IV, Rat 12 0.85 Binding ≤ 1μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 120 0.75 Binding ≤ 1μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 0.8 0.98 Binding ≤ 1μM
CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 0.8 0.98 Binding ≤ 1μM
CAH5A_MOUSE P23589 Carbonic Anhydrase VA, Mouse 58 0.78 Binding ≤ 1μM
CAH5A_RAT P43165 Carbonic Anhydrase VA, Rat 12 0.85 Binding ≤ 1μM
CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 0.8 0.98 Binding ≤ 1μM
CAH5B_MOUSE Q9QZA0 Carbonic Anhydrase VB, Mouse 58 0.78 Binding ≤ 1μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 0.8 0.98 Binding ≤ 1μM
CAH6_BOVIN P18915 Carbonic Anhydrase VI, Bovin 16 0.84 Binding ≤ 1μM
CAH7_MOUSE Q9ERQ8 Carbonic Anhydrase VII, Mouse 16 0.84 Binding ≤ 1μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 0.8 0.98 Binding ≤ 1μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 0.8 0.98 Binding ≤ 1μM
CAH13_HUMAN Q8N1Q1 Carbonic Anhydrase XIII, Human 0.8 0.98 Binding ≤ 1μM
CAH13_MOUSE Q9D6N1 Carbonic Anhydrase XIII, Mouse 17 0.84 Binding ≤ 1μM
CAH14_HUMAN Q9ULX7 Carbonic Anhydrase XIV, Human 0.8 0.98 Binding ≤ 1μM
CAH10_HUMAN Q9NS85 Carbonic Anhydrase-related Protein 10, Human 0.8 0.98 Binding ≤ 1μM
CAH11_HUMAN O75493 Carbonic Anhydrase-related Protein 2, Human 0.8 0.98 Binding ≤ 1μM
CAH8_HUMAN P35219 Carbonic Anhydrase-related Protein 8, Human 0.8 0.98 Binding ≤ 1μM
P96878_MYCTU P96878 PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE), Myctu 100 0.75 Binding ≤ 1μM
Y1284_MYCTU P64797 Uncharacterized Protein Rv1284/MT1322, Myctu 250 0.71 Binding ≤ 1μM
B5SU02_9CNID B5SU02 Alpha Carbonic Anhydrase, 9cnid 16 0.84 Binding ≤ 10μM
CYNT_MYCTU O53573 Carbonic Anhydrase, Myctu 9 0.87 Binding ≤ 10μM
C0IX24_9CNID C0IX24 Carbonic Anhydrase, 9cnid 74 0.77 Binding ≤ 10μM
CAN_YEAST P53615 Carbonic Anhydrase, Yeast 82.6 0.76 Binding ≤ 10μM
Q6FTL6_CANGA Q6FTL6 Carbonic Anhydrase, Canga 11 0.86 Binding ≤ 10μM
CAH_METTE P40881 Carbonic Anhydrase, Mette 1430 0.63 Binding ≤ 10μM
Q5AJ71_CANAL Q5AJ71 Carbonic Anhydrase, Canal 130 0.74 Binding ≤ 10μM
Q2PCB5_DICLA Q2PCB5 Carbonic Anhydrase, Dicla 5720 0.56 Binding ≤ 10μM
CYNT_HELPY O24855 Carbonic Anhydrase 1, Helpy 20 0.83 Binding ≤ 10μM
CAH15_MOUSE Q99N23 Carbonic Anhydrase 15, Mouse 72 0.77 Binding ≤ 10μM
Q3I4V7_CRYNV Q3I4V7 Carbonic Anhydrase 2, Crynv 10 0.86 Binding ≤ 10μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 0.8 0.98 Binding ≤ 10μM
CAH2_BOVIN P00921 Carbonic Anhydrase II, Bovin 16 0.84 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 0.8 0.98 Binding ≤ 10μM
CAH2_RAT P27139 Carbonic Anhydrase II, Rat 12 0.85 Binding ≤ 10μM
CAH3_RAT P14141 Carbonic Anhydrase III, Rat 12 0.85 Binding ≤ 10μM
CAH3_HUMAN P07451 Carbonic Anhydrase III, Human 0.8 0.98 Binding ≤ 10μM
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 0.8 0.98 Binding ≤ 10μM
CAH4_RAT P48284 Carbonic Anhydrase IV, Rat 12 0.85 Binding ≤ 10μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 120 0.75 Binding ≤ 10μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 0.8 0.98 Binding ≤ 10μM
CAH5A_MOUSE P23589 Carbonic Anhydrase VA, Mouse 58 0.78 Binding ≤ 10μM
CAH5A_RAT P43165 Carbonic Anhydrase VA, Rat 12 0.85 Binding ≤ 10μM
CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 0.8 0.98 Binding ≤ 10μM
CAH5B_MOUSE Q9QZA0 Carbonic Anhydrase VB, Mouse 58 0.78 Binding ≤ 10μM
CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 0.8 0.98 Binding ≤ 10μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 0.8 0.98 Binding ≤ 10μM
CAH6_BOVIN P18915 Carbonic Anhydrase VI, Bovin 16 0.84 Binding ≤ 10μM
CAH7_MOUSE Q9ERQ8 Carbonic Anhydrase VII, Mouse 16 0.84 Binding ≤ 10μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 0.8 0.98 Binding ≤ 10μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 0.8 0.98 Binding ≤ 10μM
CAH13_MOUSE Q9D6N1 Carbonic Anhydrase XIII, Mouse 1050 0.64 Binding ≤ 10μM
CAH13_HUMAN Q8N1Q1 Carbonic Anhydrase XIII, Human 0.8 0.98 Binding ≤ 10μM
CAH14_HUMAN Q9ULX7 Carbonic Anhydrase XIV, Human 0.8 0.98 Binding ≤ 10μM
CAH10_HUMAN Q9NS85 Carbonic Anhydrase-related Protein 10, Human 0.8 0.98 Binding ≤ 10μM
CAH11_HUMAN O75493 Carbonic Anhydrase-related Protein 2, Human 0.8 0.98 Binding ≤ 10μM
CAH8_HUMAN P35219 Carbonic Anhydrase-related Protein 8, Human 0.8 0.98 Binding ≤ 10μM
P96878_MYCTU P96878 PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE), Myctu 100 0.75 Binding ≤ 10μM
Y1284_MYCTU P64797 Uncharacterized Protein Rv1284/MT1322, Myctu 250 0.71 Binding ≤ 10μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 250 0.71 Functional ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 12 0.85 Functional ≤ 10μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 70 0.77 Functional ≤ 10μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 25 0.82 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.15 -4.36 -19.16 3 7 0 115 222.251 2 ↓
Mid Mid (pH 6-8) -1.15 -3.88 -51.46 2 7 -1 113 221.243 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Acetohydroxamic acid Acetohydroxamic acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH2-4-E Carbonic Anhydrase II (cluster #4 Of 15), Eukaryotic Eukaryotes 47 2.05 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 47 2.05 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 47 2.05 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) -0.86 -1.54 -12.98 2 3 0 49 75.067 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: BRD-K14262397-001-02-2 BRD-K14262397-001-02-2

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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) 3.61 5.56 -6.8 1 2 0 37 204.269 3 ↓
Hi High (pH 8-9.5) 3.61 6.34 -41.22 0 2 -1 40 203.261 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Trimethoprim Trimethoprim

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRTS-1-E Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 8000 0.34 Binding ≤ 10μM
DYR-1-E Dihydrofolate Reductase (cluster #1 Of 3), Eukaryotic Eukaryotes 500 0.42 Binding ≤ 10μM
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 3620 0.36 Binding ≤ 10μM
B0BL08-1-B Dihydrofolate Reductase (cluster #1 Of 1), Bacterial Bacteria 10 0.53 Binding ≤ 10μM
DYR-1-B Dihydrofolate Reductase (cluster #1 Of 4), Bacterial Bacteria 2700 0.37 Binding ≤ 10μM
DYR1-1-B Dihydrofolate Reductase Type 1 (cluster #1 Of 1), Bacterial Bacteria 20 0.51 Binding ≤ 10μM
O30463-1-B Dihydrofolate Reductase (cluster #1 Of 1), Bacterial Bacteria 300 0.43 Binding ≤ 10μM
DYR-1-F Dihydrofolate Reductase (cluster #1 Of 1), Fungal Fungi 152 0.45 Binding ≤ 10μM
Z50339-1-O Pneumocystis Carinii (cluster #1 Of 2), Other Other 0 0.00 Functional ≤ 10μM
Z50362-1-O Lactobacillus Casei (cluster #1 Of 1), Other Other 103 0.47 Functional ≤ 10μM
Z50424-1-O Cryptosporidium Parvum (cluster #1 Of 2), Other Other 4000 0.36 Functional ≤ 10μM
Z50425-11-O Plasmodium Falciparum (cluster #11 Of 22), Other Other 9309 0.34 Functional ≤ 10μM
Z50472-1-O Toxoplasma Gondii (cluster #1 Of 4), Other Other 0 0.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DYR_HUMAN P00374 Dihydrofolate Reductase, Human 1 0.60 Binding ≤ 1μM
O30463_MYCAV O30463 Dihydrofolate Reductase, Mycav 190 0.45 Binding ≤ 1μM
B0BL08_ECOLX B0BL08 Dihydrofolate Reductase, Ecolx 10 0.53 Binding ≤ 1μM
DYR_PNECA P16184 Dihydrofolate Reductase, Pneca 152 0.45 Binding ≤ 1μM
DRTS_PLAFK P13922 Dihydrofolate Reductase, Plafk 10 0.53 Binding ≤ 1μM
DYR_ECOLI P0ABQ4 Dihydrofolate Reductase, Ecoli 1.3 0.59 Binding ≤ 1μM
DYR_STAAU P0A017 Dihydrofolate Reductase, Staau 1.24 0.59 Binding ≤ 1μM
DYR_LACCA P00381 Dihydrofolate Reductase, Lacca 620 0.41 Binding ≤ 1μM
DYR_MOUSE P00375 Dihydrofolate Reductase, Mouse 500 0.42 Binding ≤ 1μM
DYR1_ECOLX P00382 Dihydrofolate Reductase Type 1, Ecolx 10 0.53 Binding ≤ 1μM
DYR_LACCA P00381 Dihydrofolate Reductase, Lacca 620 0.41 Binding ≤ 10μM
DYR_MOUSE P00375 Dihydrofolate Reductase, Mouse 500 0.42 Binding ≤ 10μM
DYR_HUMAN P00374 Dihydrofolate Reductase, Human 1 0.60 Binding ≤ 10μM
O30463_MYCAV O30463 Dihydrofolate Reductase, Mycav 190 0.45 Binding ≤ 10μM
B0BL08_ECOLX B0BL08 Dihydrofolate Reductase, Ecolx 10 0.53 Binding ≤ 10μM
DRTS_TOXGO Q07422 Dihydrofolate Reductase, Toxgo 2700 0.37 Binding ≤ 10μM
DYR_PNECA P16184 Dihydrofolate Reductase, Pneca 152 0.45 Binding ≤ 10μM
DRTS_PLAFK P13922 Dihydrofolate Reductase, Plafk 10 0.53 Binding ≤ 10μM
DYR_ECOLI P0ABQ4 Dihydrofolate Reductase, Ecoli 1.3 0.59 Binding ≤ 10μM
DYR_STAAU P0A017 Dihydrofolate Reductase, Staau 1.24 0.59 Binding ≤ 10μM
DYR1_ECOLX P00382 Dihydrofolate Reductase Type 1, Ecolx 10 0.53 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 3620 0.36 Binding ≤ 10μM
Z50424 Z50424 Cryptosporidium Parvum 4000 0.36 Functional ≤ 10μM
Z50362 Z50362 Lactobacillus Casei 103 0.47 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 1096 0.40 Functional ≤ 10μM
Z50339 Z50339 Pneumocystis Carinii 0.1 0.67 Functional ≤ 10μM
Z50472 Z50472 Toxoplasma Gondii 0.1 0.67 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.00 4.4 -13.71 4 7 0 106 290.323 5 ↓
Mid Mid (pH 6-8) 1.00 4.89 -42.71 5 7 1 107 291.331 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Trioxsalen Trioxsalen

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80211-5-O LoVo (Colon Adenocarcinoma Cells) (cluster #5 Of 5), Other Other 940 0.50 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80211 Z80211 LoVo (Colon Adenocarcinoma Cells) 940 0.50 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) 3.27 8.33 -11.82 0 3 0 43 228.247 0 ↓

Analogs

4081881
4081881
4081882
4081882
4081883
4081883
4081884
4081884
4095573
4095573

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Popular Name: lathosterol lathosterol

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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) 7.62 12.62 -1.56 1 1 0 20 386.664 5 ↓

Analogs

4081881
4081881
4081882
4081882
4081883
4081883
4081884
4081884
4095573
4095573

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Popular Name: lathosterol lathosterol

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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) 7.62 12.78 -1.66 1 1 0 20 386.664 5 ↓

Analogs

391883
391883

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Popular Name: Resorcinol Resorcinol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH12-9-E Carbonic Anhydrase XII (cluster #9 Of 9), Eukaryotic Eukaryotes 7500 0.90 Binding ≤ 10μM
CAH2-5-E Carbonic Anhydrase II (cluster #5 Of 15), Eukaryotic Eukaryotes 7700 0.89 Binding ≤ 10μM
CAH5A-8-E Carbonic Anhydrase VA (cluster #8 Of 10), Eukaryotic Eukaryotes 8700 0.89 Binding ≤ 10μM
CAH5B-8-E Carbonic Anhydrase VB (cluster #8 Of 9), Eukaryotic Eukaryotes 7100 0.90 Binding ≤ 10μM
PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 3600 0.95 Binding ≤ 10μM
Q2PCB5-2-E Carbonic Anhydrase (cluster #2 Of 2), Eukaryotic Eukaryotes 6420 0.91 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q2PCB5_DICLA Q2PCB5 Carbonic Anhydrase, Dicla 6420 0.91 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 7700 0.89 Binding ≤ 10μM
CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 8700 0.89 Binding ≤ 10μM
CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 7100 0.90 Binding ≤ 10μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 7500 0.90 Binding ≤ 10μM
PGH1_SHEEP P05979 Cyclooxygenase-1, Sheep 3600 0.95 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) 0.96 -1.22 -5.57 2 2 0 40 110.112 0 ↓
Hi High (pH 8-9.5) 0.32 1.74 -46.85 0 2 -1 40 109.104 0 ↓

Analogs

4349019
4349019
4349021
4349021
4349022
4349022
5742779
5742779
5742780
5742780

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Popular Name: Apigenin-7-glucoside Apigenin-7-glucoside

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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) 0.68 -5.39 -15.91 6 10 0 170 432.381 4 ↓
Hi High (pH 8-9.5) 0.68 -4.4 -65.8 5 10 -1 173 431.373 4 ↓

Analogs

2581651
2581651
34396225
34396225

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Popular Name: Acetanilide Acetanilide

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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) 1.16 3.39 -8.79 1 2 0 29 135.166 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Acetylcholine chloride Acetylcholine chloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACHA2-3-E Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #3 Of 6), Eukaryotic Eukaryotes 180 0.94 Binding ≤ 10μM
ACHA7-2-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #2 Of 6), Eukaryotic Eukaryotes 3509 0.76 Binding ≤ 10μM
ACHB2-3-E Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #3 Of 7), Eukaryotic Eukaryotes 180 0.94 Binding ≤ 10μM
ACHB4-4-E Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #4 Of 7), Eukaryotic Eukaryotes 180 0.94 Binding ≤ 10μM
ACHD-2-E Acetylcholine Receptor Protein Delta Chain (cluster #2 Of 3), Eukaryotic Eukaryotes 5000 0.74 Binding ≤ 10μM
ACHP-1-E Acetylcholine-binding Protein (cluster #1 Of 3), Eukaryotic Eukaryotes 3162 0.77 Binding ≤ 10μM
ACM1-4-E Muscarinic Acetylcholine Receptor M1 (cluster #4 Of 5), Eukaryotic Eukaryotes 770 0.86 Binding ≤ 10μM
ACM3-4-E Muscarinic Acetylcholine Receptor M3 (cluster #4 Of 5), Eukaryotic Eukaryotes 220 0.93 Binding ≤ 10μM
ACM5-1-E Muscarinic Acetylcholine Receptor M5 (cluster #1 Of 4), Eukaryotic Eukaryotes 790 0.85 Binding ≤ 10μM
ACHA3-1-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 8900 0.71 Functional ≤ 10μM
ACHA7-2-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #2 Of 4), Eukaryotic Eukaryotes 4000 0.76 Functional ≤ 10μM
ACM1-1-E Muscarinic Acetylcholine Receptor M1 (cluster #1 Of 3), Eukaryotic Eukaryotes 1 1.26 Functional ≤ 10μM
ACM2-2-E Muscarinic Acetylcholine Receptor M2 (cluster #2 Of 3), Eukaryotic Eukaryotes 220 0.93 Functional ≤ 10μM
ACM3-1-E Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 3), Eukaryotic Eukaryotes 3 1.19 Functional ≤ 10μM
ACM4-1-E Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 3), Eukaryotic Eukaryotes 10 1.12 Functional ≤ 10μM
ACM5-2-E Muscarinic Acetylcholine Receptor M5 (cluster #2 Of 3), Eukaryotic Eukaryotes 630 0.87 Functional ≤ 10μM
Z104281-1-O Neuronal Acetylcholine Receptor; Alpha3/beta2 (cluster #1 Of 2), Other Other 41 1.03 Binding ≤ 10μM
Z104286-1-O Neuronal Acetylcholine Receptor; Alpha2/beta2 (cluster #1 Of 2), Other Other 11 1.11 Binding ≤ 10μM
Z104287-2-O Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #2 Of 3), Other Other 881 0.85 Binding ≤ 10μM
Z104289-1-O Neuronal Acetylcholine Receptor; Alpha4/beta4 (cluster #1 Of 2), Other Other 83 0.99 Binding ≤ 10μM
Z104290-3-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #3 Of 4), Other Other 8 1.13 Binding ≤ 10μM
Z104303-2-O Muscarinic Acetylcholine Receptor (cluster #2 Of 7), Other Other 12 1.11 Binding ≤ 10μM
Z102306-2-O Aorta (cluster #2 Of 6), Other Other 1000 0.84 Functional ≤ 10μM
Z104287-1-O Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #1 Of 2), Other Other 8700 0.71 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACHD_TORCA P02718 Acetylcholine Receptor Protein Delta Chain, Torca 43 1.03 Binding ≤ 1μM
Z104303 Z104303 Muscarinic Acetylcholine Receptor 12 1.11 Binding ≤ 1μM
ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 770 0.86 Binding ≤ 1μM
ACM3_HUMAN P20309 Muscarinic Acetylcholine Receptor M3, Human 220 0.93 Binding ≤ 1μM
ACM5_HUMAN P08912 Muscarinic Acetylcholine Receptor M5, Human 790 0.85 Binding ≤ 1μM
ACHA2_RAT P12389 Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit, Rat 180 0.94 Binding ≤ 1μM
ACHB2_RAT P12390 Neuronal Acetylcholine Receptor Protein Beta-2 Subunit, Rat 180 0.94 Binding ≤ 1μM
ACHB4_RAT P12392 Neuronal Acetylcholine Receptor Protein Beta-4 Subunit, Rat 180 0.94 Binding ≤ 1μM
Z104286 Z104286 Neuronal Acetylcholine Receptor; Alpha2/beta2 11 1.11 Binding ≤ 1μM
Z104281 Z104281 Neuronal Acetylcholine Receptor; Alpha3/beta2 41 1.03 Binding ≤ 1μM
Z104287 Z104287 Neuronal Acetylcholine Receptor; Alpha3/beta4 620 0.87 Binding ≤ 1μM
Z104290 Z104290 Neuronal Acetylcholine Receptor; Alpha4/beta2 37.7 1.04 Binding ≤ 1μM
Z104289 Z104289 Neuronal Acetylcholine Receptor; Alpha4/beta4 83 0.99 Binding ≤ 1μM
ACHD_TORCA P02718 Acetylcholine Receptor Protein Delta Chain, Torca 43 1.03 Binding ≤ 10μM
ACHP_LYMST P58154 Acetylcholine-binding Protein, Lymst 3162.27766 0.77 Binding ≤ 10μM
Z104303 Z104303 Muscarinic Acetylcholine Receptor 12 1.11 Binding ≤ 10μM
ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 770 0.86 Binding ≤ 10μM
ACM3_HUMAN P20309 Muscarinic Acetylcholine Receptor M3, Human 220 0.93 Binding ≤ 10μM
ACM5_HUMAN P08912 Muscarinic Acetylcholine Receptor M5, Human 790 0.85 Binding ≤ 10μM
ACHA2_RAT P12389 Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit, Rat 180 0.94 Binding ≤ 10μM
ACHA7_RAT Q05941 Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Rat 3509 0.76 Binding ≤ 10μM
ACHB2_RAT P12390 Neuronal Acetylcholine Receptor Protein Beta-2 Subunit, Rat 180 0.94 Binding ≤ 10μM
ACHB4_RAT P12392 Neuronal Acetylcholine Receptor Protein Beta-4 Subunit, Rat 180 0.94 Binding ≤ 10μM
Z104286 Z104286 Neuronal Acetylcholine Receptor; Alpha2/beta2 11 1.11 Binding ≤ 10μM
Z104281 Z104281 Neuronal Acetylcholine Receptor; Alpha3/beta2 41 1.03 Binding ≤ 10μM
Z104287 Z104287 Neuronal Acetylcholine Receptor; Alpha3/beta4 620 0.87 Binding ≤ 10μM
Z104290 Z104290 Neuronal Acetylcholine Receptor; Alpha4/beta2 37.7 1.04 Binding ≤ 10μM
Z104289 Z104289 Neuronal Acetylcholine Receptor; Alpha4/beta4 83 0.99 Binding ≤ 10μM
Z102306 Z102306 Aorta 1000 0.84 Functional ≤ 10μM
ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 1.1 1.25 Functional ≤ 10μM
ACM2_HUMAN P08172 Muscarinic Acetylcholine Receptor M2, Human 220 0.93 Functional ≤ 10μM
ACM3_HUMAN P20309 Muscarinic Acetylcholine Receptor M3, Human 3.2 1.19 Functional ≤ 10μM
ACM4_HUMAN P08173 Muscarinic Acetylcholine Receptor M4, Human 10 1.12 Functional ≤ 10μM
ACM5_HUMAN P08912 Muscarinic Acetylcholine Receptor M5, Human 1.2 1.25 Functional ≤ 10μM
ACHA3_RAT P04757 Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit, Rat 8900 0.71 Functional ≤ 10μM
ACHA7_HUMAN P36544 Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Human 4000 0.76 Functional ≤ 10μM
Z104287 Z104287 Neuronal Acetylcholine Receptor; Alpha3/beta4 8700 0.71 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) -3.56 6.42 -34.1 0 3 1 26 146.21 4 ↓

Analogs

37093120
37093120
39235411
39235411
39235412
39235412

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Popular Name: Butyl 4-aminobenzoate Butyl 4-aminobenzoate

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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) 2.62 5.51 -6.62 2 3 0 52 193.246 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Thiabendazole Thiabendazole

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AMPM-1-B Methionine Aminopeptidase (cluster #1 Of 3), Bacterial Bacteria 472 0.63 Binding ≤ 10μM
Z50607-3-O Human Immunodeficiency Virus 1 (cluster #3 Of 10), Other Other 4160 0.54 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AMPM_ECOLI P0AE18 Methionine Aminopeptidase, Ecoli 472 0.63 Binding ≤ 1μM
AMPM_ECOLI P0AE18 Methionine Aminopeptidase, Ecoli 472 0.63 Binding ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 1100 0.60 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) 2.35 4.04 -9.14 1 3 0 42 201.254 1 ↓

Analogs

1530855
1530855

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Popular Name: Aminoglutethimide Aminoglutethimide

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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 6200 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP19A_RAT P22443 Cytochrome P450 19A1, Rat 260 0.54 Binding ≤ 1μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 270 0.54 Binding ≤ 1μM
CP19A_RAT P22443 Cytochrome P450 19A1, Rat 260 0.54 Binding ≤ 10μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 10000 0.41 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.76 2.19 -10.22 3 4 0 72 232.283 2 ↓

Analogs

1530856
1530856

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Popular Name: Aminoglutethimide Aminoglutethimide

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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 6200 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP19A_RAT P22443 Cytochrome P450 19A1, Rat 260 0.54 Binding ≤ 1μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 270 0.54 Binding ≤ 1μM
CP19A_RAT P22443 Cytochrome P450 19A1, Rat 260 0.54 Binding ≤ 10μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 10000 0.41 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.76 2.15 -10.17 3 4 0 72 232.283 2 ↓

Analogs

1707020
1707020
1718667
1718667

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Popular Name: Isopropamide iodide Isopropamide iodide

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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) 0.11 10 -37.7 2 3 1 43 353.53 8 ↓

Analogs

1529820
1529820

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Popular Name: Linalool Linalool

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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) 3.21 4.5 -1.93 1 1 0 20 154.253 4 ↓

Analogs

1529819
1529819

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Popular Name: Linalool Linalool

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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) 3.21 4.46 -1.88 1 1 0 20 154.253 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: beta-Propiolactone beta-Propiolactone

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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) 0.31 1.79 -7.2 0 2 0 26 72.063 0 ↓

Analogs

3874825
3874825
3874824
3874824

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Popular Name: QUASSIN QUASSIN

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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) 0.84 9.81 -21.35 0 6 0 79 388.46 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Amprolium Amprolium

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S19A2-1-E Thiamine Transporter 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 7600 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
S19A2_HUMAN O60779 Thiamine Transporter 1, Human 7600 0.40 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -2.86 6.65 -31.15 2 4 1 56 243.334 4 ↓
Mid Mid (pH 6-8) -2.86 7.2 -87.24 3 4 2 57 244.342 4 ↓

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

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Popular Name: 1,8,9-Trihydroxyanthracene 1,8,9-Trihydroxyanthracene

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LOX5-6-E Arachidonate 5-lipoxygenase (cluster #6 Of 7), Eukaryotic Eukaryotes 7000 0.42 Functional ≤ 10μM
Z80901-1-O HaCaT (Keratinocytes) (cluster #1 Of 2), Other Other 700 0.51 Functional ≤ 10μM
Z80901-1-O HaCaT (Keratinocytes) (cluster #1 Of 2), Other Other 700 0.51 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LOX5_HUMAN P09917 Arachidonate 5-lipoxygenase, Human 7000 0.42 Functional ≤ 10μM
Z80901 Z80901 HaCaT (Keratinocytes) 200 0.55 Functional ≤ 10μM
Z80901 Z80901 HaCaT (Keratinocytes) 2900 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) 3.38 4.79 -13.99 2 3 0 58 226.231 0 ↓
Ref Reference (pH 7) 3.48 2.85 -10.96 3 3 0 61 226.231 0 ↓
Hi High (pH 8-9.5) 3.48 3.96 -43.55 2 3 -1 64 225.223 0 ↓

Analogs

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Popular Name: Antipyrine Antipyrine

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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) 1.40 5.88 -16.84 0 3 0 27 188.23 1 ↓

Analogs

40164410
40164410

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Popular Name: beta-Carotene beta-Carotene

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50518-2-O Human Herpesvirus 4 (cluster #2 Of 5), Other Other 13 0.28 Functional ≤ 10μM
Z50643-1-O Hepatitis C Virus (cluster #1 Of 5), Other Other 6300 0.18 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50643 Z50643 Hepatitis C Virus 6300 0.18 Functional ≤ 10μM
Z50518 Z50518 Human Herpesvirus 4 12.7 0.28 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 9.84 25.65 -2.78 0 0 0 0 536.888 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5,7-Dimethoxycoumarin 5,7-Dimethoxycoumarin

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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) 2.03 4.63 -9.29 0 4 0 49 206.197 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Chrysin Chrysin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ABCG2-1-E ATP-binding Cassette Sub-family G Member 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 2600 0.41 Binding ≤ 10μM
ALDR-1-E Aldose Reductase (cluster #1 Of 5), Eukaryotic Eukaryotes 7790 0.38 Binding ≤ 10μM
AOFA-4-E Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic Eukaryotes 1600 0.43 Binding ≤ 10μM
AOFB-4-E Monoamine Oxidase B (cluster #4 Of 8), Eukaryotic Eukaryotes 1600 0.43 Binding ≤ 10μM
CBR1-1-E Carbonyl Reductase [NADPH] 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 670 0.45 Binding ≤ 10μM
CCNB1-1-E G2/mitotic-specific Cyclin B1 (cluster #1 Of 2), Eukaryotic Eukaryotes 6200 0.38 Binding ≤ 10μM
CCNB2-1-E G2/mitotic-specific Cyclin B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 6200 0.38 Binding ≤ 10μM
CCNB3-1-E G2/mitotic-specific Cyclin B3 (cluster #1 Of 2), Eukaryotic Eukaryotes 6200 0.38 Binding ≤ 10μM
CDK1-1-E Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 6200 0.38 Binding ≤ 10μM
CDK6-1-E Cyclin-dependent Kinase 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 6000 0.38 Binding ≤ 10μM
CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 2600 0.41 Binding ≤ 10μM
CP1B1-1-E Cytochrome P450 1B1 (cluster #1 Of 1), Eukaryotic Eukaryotes 24 0.56 Binding ≤ 10μM
GBRA1-1-E GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 3020 0.41 Binding ≤ 10μM
GBRA2-1-E GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 3020 0.41 Binding ≤ 10μM
GBRA3-1-E GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 3020 0.41 Binding ≤ 10μM
GBRA4-1-E GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 3020 0.41 Binding ≤ 10μM
GBRA5-1-E GABA Receptor Alpha-5 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 3020 0.41 Binding ≤ 10μM
GBRA6-6-E GABA Receptor Alpha-6 Subunit (cluster #6 Of 8), Eukaryotic Eukaryotes 3020 0.41 Binding ≤ 10μM
GSK3A-2-E Glycogen Synthase Kinase-3 Alpha (cluster #2 Of 3), Eukaryotic Eukaryotes 7200 0.38 Binding ≤ 10μM
GSK3B-7-E Glycogen Synthase Kinase-3 Beta (cluster #7 Of 7), Eukaryotic Eukaryotes 7200 0.38 Binding ≤ 10μM
Q965D6-1-E 3-oxoacyl-acyl-carrier Protein Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.37 Binding ≤ 10μM
XDH-2-E Xanthine Dehydrogenase (cluster #2 Of 2), Eukaryotic Eukaryotes 840 0.45 Binding ≤ 10μM
CP1A1-1-E Cytochrome P450 1A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 42 0.54 ADME/T ≤ 10μM
CP1A2-1-E Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 84 0.52 ADME/T ≤ 10μM
CP1B1-1-E Cytochrome P450 1B1 (cluster #1 Of 3), Eukaryotic Eukaryotes 16 0.57 ADME/T ≤ 10μM
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 5225 0.39 ADME/T ≤ 10μM
Z104294-2-O Cyclin-dependent Kinase 5/CDK5 Activator 1 (cluster #2 Of 2), Other Other 3100 0.41 Binding ≤ 10μM
Z104301-4-O GABA-A Receptor; Anion Channel (cluster #4 Of 8), Other Other 920 0.44 Binding ≤ 10μM
Z50607-3-O Human Immunodeficiency Virus 1 (cluster #3 Of 10), Other Other 5000 0.39 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 3100 0.41 Functional ≤ 10μM
Z80470-1-O SGC-7901 (Gastric Carcinoma Cells) (cluster #1 Of 2), Other Other 5800 0.39 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CBR1_HUMAN P16152 Carbonyl Reductase [NADPH] 1, Human 110 0.51 Binding ≤ 1μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 1 0.66 Binding ≤ 1μM
CP1B1_HUMAN Q16678 Cytochrome P450 1B1, Human 24 0.56 Binding ≤ 1μM
Z104301 Z104301 GABA-A Receptor; Anion Channel 920 0.44 Binding ≤ 1μM
XDH_HUMAN P47989 Xanthine Dehydrogenase, Human 840 0.45 Binding ≤ 1μM
Q965D6_PLAFA Q965D6 3-oxoacyl-acyl-carrier Protein Reductase, Plafa 10000 0.37 Binding ≤ 10μM
ALDR_BOVIN P16116 Aldose Reductase, Bovin 7790 0.38 Binding ≤ 10μM
ALDR_HUMAN P15121 Aldose Reductase, Human 7780 0.38 Binding ≤ 10μM
ABCG2_HUMAN Q9UNQ0 ATP-binding Cassette Sub-family G Member 2, Human 1500 0.43 Binding ≤ 10μM
CBR1_HUMAN P16152 Carbonyl Reductase [NADPH] 1, Human 110 0.51 Binding ≤ 10μM
CDK1_HUMAN P06493 Cyclin-dependent Kinase 1, Human 6200 0.38 Binding ≤ 10μM
Z104294 Z104294 Cyclin-dependent Kinase 5/CDK5 Activator 1 3100 0.41 Binding ≤ 10μM
CDK6_HUMAN Q00534 Cyclin-dependent Kinase 6, Human 6000 0.38 Binding ≤ 10μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 1 0.66 Binding ≤ 10μM
CP1B1_HUMAN Q16678 Cytochrome P450 1B1, Human 24 0.56 Binding ≤ 10μM
CCNB1_HUMAN P14635 G2/mitotic-specific Cyclin B1, Human 6200 0.38 Binding ≤ 10μM
CCNB2_HUMAN O95067 G2/mitotic-specific Cyclin B2, Human 6200 0.38 Binding ≤ 10μM
CCNB3_HUMAN Q8WWL7 G2/mitotic-specific Cyclin B3, Human 6200 0.38 Binding ≤ 10μM
GBRA1_HUMAN P14867 GABA Receptor Alpha-1 Subunit, Human 3019.95172 0.41 Binding ≤ 10μM
GBRA2_HUMAN P47869 GABA Receptor Alpha-2 Subunit, Human 3019.95172 0.41 Binding ≤ 10μM
GBRA3_HUMAN P34903 GABA Receptor Alpha-3 Subunit, Human 3019.95172 0.41 Binding ≤ 10μM
GBRA4_HUMAN P48169 GABA Receptor Alpha-4 Subunit, Human 3019.95172 0.41 Binding ≤ 10μM
GBRA5_HUMAN P31644 GABA Receptor Alpha-5 Subunit, Human 3019.95172 0.41 Binding ≤ 10μM
GBRA6_HUMAN Q16445 GABA Receptor Alpha-6 Subunit, Human 3019.95172 0.41 Binding ≤ 10μM
Z104301 Z104301 GABA-A Receptor; Anion Channel 920 0.44 Binding ≤ 10μM
GSK3A_HUMAN P49840 Glycogen Synthase Kinase-3 Alpha, Human 7200 0.38 Binding ≤ 10μM
GSK3B_HUMAN P49841 Glycogen Synthase Kinase-3 Beta, Human 7200 0.38 Binding ≤ 10μM
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 1600 0.43 Binding ≤ 10μM
AOFB_HUMAN P27338 Monoamine Oxidase B, Human 1600 0.43 Binding ≤ 10μM
XDH_HUMAN P47989 Xanthine Dehydrogenase, Human 840 0.45 Binding ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 3100 0.41 Functional ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 5000 0.39 Functional ≤ 10μM
Z80470 Z80470 SGC-7901 (Gastric Carcinoma Cells) 5800 0.39 Functional ≤ 10μM
CP1A1_HUMAN P04798 Cytochrome P450 1A1, Human 153 0.50 ADME/T ≤ 10μM
CP1A2_HUMAN P05177 Cytochrome P450 1A2, Human 54 0.54 ADME/T ≤ 10μM
CP1B1_HUMAN Q16678 Cytochrome P450 1B1, Human 16 0.57 ADME/T ≤ 10μM
CP2C9_HUMAN P11712 Cytochrome P450 2C9, Human 5225 0.39 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) 2.94 3.96 -11.62 2 4 0 71 254.241 1 ↓
Hi High (pH 8-9.5) 2.94 4.94 -56.85 1 4 -1 73 253.233 1 ↓
Mid Mid (pH 6-8) 3.20 4.26 -45.71 1 4 -1 73 253.233 1 ↓

Analogs

3977873
3977873
3977874
3977874
3977875
3977875
4245621
4245621

Draw Identity 99% 90% 80% 70%

Popular Name: Etoposide Etoposide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CASP3-1-E Caspase-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.20 Binding ≤ 10μM
TOP2A-1-E DNA Topoisomerase II Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 810 0.20 Binding ≤ 10μM
TOP2B-1-E DNA Topoisomerase II Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 810 0.20 Binding ≤ 10μM
TOP1-1-E DNA Topoisomerase I (cluster #1 Of 1), Eukaryotic Eukaryotes 25 0.25 Functional ≤ 10μM
TOP2A-1-E DNA Topoisomerase II Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 25 0.25 Functional ≤ 10μM
TOP2B-1-E DNA Topoisomerase II Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 25 0.25 Functional ≤ 10μM
Z100733-1-O CT26 (Colon Carcinoma Cells) (cluster #1 Of 1), Other Other 200 0.22 Functional ≤ 10μM
Z100752-1-O Renca (Renal Carcinoma Cells) (cluster #1 Of 1), Other Other 2900 0.18 Functional ≤ 10μM
Z103203-1-O A375 (cluster #1 Of 3), Other Other 3920 0.18 Functional ≤ 10μM
Z103204-2-O A427 (cluster #2 Of 4), Other Other 130 0.23 Functional ≤ 10μM
Z103413-1-O SW948 (cluster #1 Of 1), Other Other 1300 0.20 Functional ≤ 10μM
Z50425-1-O Plasmodium Falciparum (cluster #1 Of 22), Other Other 5012 0.18 Functional ≤ 10μM
Z50587-5-O Homo Sapiens (cluster #5 Of 9), Other Other 990 0.20 Functional ≤ 10μM
Z80008-1-O 5637 (Epithelial Bladder Carcinoma Cells) (cluster #1 Of 3), Other Other 530 0.21 Functional ≤ 10μM
Z80025-1-O ACHN (Renal Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 2150 0.19 Functional ≤ 10μM
Z80026-1-O AGS (Gastric Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 360 0.21 Functional ≤ 10μM
Z80035-1-O B16 (Melanoma Cells) (cluster #1 Of 7), Other Other 9000 0.17 Functional ≤ 10μM
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 2 0.29 Functional ≤ 10μM
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 1200 0.20 Functional ≤ 10μM
Z80068-1-O CCRF-SB (Lymphoblastic Leukemia Cells) (cluster #1 Of 5), Other Other 100 0.23 Functional ≤ 10μM
Z80088-1-O CHO (Ovarian Cells) (cluster #1 Of 4), Other Other 350 0.22 Functional ≤ 10μM
Z80112-1-O DAN-G (cluster #1 Of 2), Other Other 380 0.21 Functional ≤ 10μM
Z80125-1-O DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other Other 5160 0.18 Functional ≤ 10μM
Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 970 0.20 Functional ≤ 10μM
Z80164-1-O HT-1080 (Fibrosarcoma Cells) (cluster #1 Of 6), Other Other 750 0.20 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 6600 0.17 Functional ≤ 10μM
Z80179-1-O J82 (Bladder Carcinoma Cells) (cluster #1 Of 1), Other Other 800 0.20 Functional ≤ 10μM
Z80186-9-O K562 (Erythroleukemia Cells) (cluster #9 Of 11), Other Other 522 0.21 Functional ≤ 10μM
Z80188-1-O KB 3-1 (Cervical Epithelial Carcinoma Cells) (cluster #1 Of 2), Other Other 567 0.21 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 834 0.20 Functional ≤ 10μM
Z80211-1-O LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 2300 0.19 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 878 0.20 Functional ≤ 10μM
Z80244-4-O MDA-MB-468 (Breast Adenocarcinoma) (cluster #4 Of 7), Other Other 600 0.21 Functional ≤ 10μM
Z80284-3-O MOLT-3 (T-lymphoblastic Leukemia Cells) (cluster #3 Of 3), Other Other 65 0.24 Functional ≤ 10μM
Z80285-1-O MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #1 Of 4), Other Other 0 0.00 Functional ≤ 10μM
Z80288-1-O MOVP-3 (cluster #1 Of 1), Other Other 7550 0.17 Functional ≤ 10μM
Z80295-6-O MT4 (Lymphocytes) (cluster #6 Of 8), Other Other 1250 0.20 Functional ≤ 10μM
Z80322-2-O NCI-H358 (Lung Carcinama Cells) (cluster #2 Of 2), Other Other 1500 0.19 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 50 0.24 Functional ≤ 10μM
Z80390-2-O PC-3 (Prostate Carcinoma Cells) (cluster #2 Of 10), Other Other 7800 0.17 Functional ≤ 10μM
Z80435-1-O RT-112 (cluster #1 Of 1), Other Other 220 0.22 Functional ≤ 10μM
Z80436-1-O RT-4 (cluster #1 Of 1), Other Other 1330 0.20 Functional ≤ 10μM
Z80473-1-O SISO (cluster #1 Of 2), Other Other 150 0.23 Functional ≤ 10μM
Z80475-1-O SK-BR-3 (Breast Adenocarcinoma) (cluster #1 Of 3), Other Other 300 0.22 Functional ≤ 10μM
Z80482-1-O SK-MEL-2 (Melanoma Cells) (cluster #1 Of 4), Other Other 5720 0.17 Functional ≤ 10μM
Z80485-1-O SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other Other 850 0.20 Functional ≤ 10μM
Z80490-3-O SK-MES-1 (cluster #3 Of 4), Other Other 2500 0.19 Functional ≤ 10μM
Z80491-2-O SK-N-MC (Neuroepithelioma Cells) (cluster #2 Of 4), Other Other 275 0.22 Functional ≤ 10μM
Z80493-2-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #2 Of 6), Other Other 4900 0.18 Functional ≤ 10μM
Z80546-1-O TERT-RPE1 (Retinal Pigmented Epithelial Cells) (cluster #1 Of 1), Other Other 90 0.23 Functional ≤ 10μM
Z80548-4-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #4 Of 5), Other Other 2160 0.19 Functional ≤ 10μM
Z80559-1-O U251 (cluster #1 Of 3), Other Other 500 0.21 Functional ≤ 10μM
Z80600-2-O XF498 (Glioma Cells) (cluster #2 Of 2), Other Other 3480 0.18 Functional ≤ 10μM
Z80601-1-O XRS6 (cluster #1 Of 1), Other Other 140 0.23 Functional ≤ 10μM
Z80604-1-O YAPC (cluster #1 Of 2), Other Other 1320 0.20 Functional ≤ 10μM
Z80608-1-O ZR-75-1 (Breast Carcinoma Cells) (cluster #1 Of 4), Other Other 240 0.22 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 9980 0.17 Functional ≤ 10μM
Z80712-2-O T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other Other 160 0.23 Functional ≤ 10μM
Z80819-1-O J774.2 (cluster #1 Of 1), Other Other 3667 0.18 Functional ≤ 10μM
Z80846-1-O F460pv8/eto Cell Line (cluster #1 Of 2), Other Other 740 0.20 Functional ≤ 10μM
Z80852-1-O A-431 (Epidermoid Carcinoma Cells) (cluster #1 Of 3), Other Other 591 0.21 Functional ≤ 10μM
Z80866-1-O GLC4 Cell Line (cluster #1 Of 1), Other Other 820 0.20 Functional ≤ 10μM
Z80889-1-O NCI-H322M (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other Other 1590 0.19 Functional ≤ 10μM
Z80896-1-O NCI-H69 (Small Cell Lung Carcinoma Cells) (cluster #1 Of 1), Other Other 1192 0.20 Functional ≤ 10μM
Z80901-1-O HaCaT (Keratinocytes) (cluster #1 Of 2), Other Other 550 0.21 Functional ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 9500 0.17 Functional ≤ 10μM
Z81020-3-O HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other Other 4900 0.18 Functional ≤ 10μM
Z81024-1-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other Other 90 0.23 Functional ≤ 10μM
Z81043-1-O N592 (cluster #1 Of 2), Other Other 500 0.21 Functional ≤ 10μM
Z81054-1-O SF-268 (Glioblastoma Cells) (cluster #1 Of 3), Other Other 3250 0.18 Functional ≤ 10μM
Z81065-1-O IGROV-1 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 985 0.20 Functional ≤ 10μM
Z81072-1-O Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other Other 160 0.23 Functional ≤ 10μM
Z81115-1-O KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other Other 800 0.20 Functional ≤ 10μM
Z81126-1-O KYSE-150 Cell Line (cluster #1 Of 1), Other Other 700 0.21 Functional ≤ 10μM
Z81128-1-O KYSE-520 Cell Line (cluster #1 Of 1), Other Other 410 0.21 Functional ≤ 10μM
Z81130-1-O KYSE-70 Cell Line (cluster #1 Of 1), Other Other 790 0.20 Functional ≤ 10μM
Z81160-1-O Lewis Lung Carcinoma Cell Line (cluster #1 Of 1), Other Other 180 0.22 Functional ≤ 10μM
Z81244-1-O J774 (Macrophage Cells) (cluster #1 Of 1), Other Other 577 0.21 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 8930 0.17 Functional ≤ 10μM
Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 700 0.21 Functional ≤ 10μM
Z81280-1-O NCI-H226 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other Other 240 0.22 Functional ≤ 10μM
Z81284-1-O NCI-H647 (cluster #1 Of 2), Other Other 80 0.24 Functional ≤ 10μM
Z81335-2-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 900 0.20 Functional ≤ 10μM
Z80156-1-O HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 4), Other Other 300 0.22 ADME/T ≤ 10μM
Z80291-1-O MRC5 (Embryonic Lung Fibroblast Cells) (cluster #1 Of 3), Other Other 3930 0.18 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP3_HUMAN P42574 Caspase-3, Human 1000 0.20 Binding ≤ 1μM
TOP2A_HUMAN P11388 DNA Topoisomerase II Alpha, Human 810 0.20 Binding ≤ 1μM
TOP2B_HUMAN Q02880 DNA Topoisomerase II Beta, Human 810 0.20 Binding ≤ 1μM
CASP3_HUMAN P42574 Caspase-3, Human 1000 0.20 Binding ≤ 10μM
TOP2A_HUMAN P11388 DNA Topoisomerase II Alpha, Human 810 0.20 Binding ≤ 10μM
TOP2B_HUMAN Q02880 DNA Topoisomerase II Beta, Human 810 0.20 Binding ≤ 10μM
Z80008 Z80008 5637 (Epithelial Bladder Carcinoma Cells) 530 0.21 Functional ≤ 10μM
Z80852 Z80852 A-431 (Epidermoid Carcinoma Cells) 591 0.21 Functional ≤ 10μM
Z103203 Z103203 A375 3920 0.18 Functional ≤ 10μM
Z103204 Z103204 A427 130 0.23 Functional ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 1060 0.20 Functional ≤ 10μM
Z80025 Z80025 ACHN (Renal Adenocarcinoma Cells) 2150 0.19 Functional ≤ 10μM
Z80026 Z80026 AGS (Gastric Adenocarcinoma Cells) 360 0.21 Functional ≤ 10μM
Z80035 Z80035 B16 (Melanoma Cells) 130 0.23 Functional ≤ 10μM
Z80064 Z80064 CCRF-CEM (T-cell Leukemia) 2 0.29 Functional ≤ 10μM
Z80068 Z80068 CCRF-SB (Lymphoblastic Leukemia Cells) 100 0.23 Functional ≤ 10μM
Z80088 Z80088 CHO (Ovarian Cells) 350 0.22 Functional ≤ 10μM
Z100733 Z100733 CT26 (Colon Carcinoma Cells) 200 0.22 Functional ≤ 10μM
Z80112 Z80112 DAN-G 380 0.21 Functional ≤ 10μM
TOP1_MOUSE Q04750 DNA Topoisomerase I, Mouse 180 0.22 Functional ≤ 10μM
TOP1_HUMAN P11387 DNA Topoisomerase I, Human 160 0.23 Functional ≤ 10μM
TOP2A_MOUSE Q01320 DNA Topoisomerase II Alpha, Mouse 180 0.22 Functional ≤ 10μM
TOP2A_HUMAN P11388 DNA Topoisomerase II Alpha, Human 160 0.23 Functional ≤ 10μM
TOP2B_MOUSE Q64511 DNA Topoisomerase II Beta, Mouse 180 0.22 Functional ≤ 10μM
TOP2B_HUMAN Q02880 DNA Topoisomerase II Beta, Human 160 0.23 Functional ≤ 10μM
Z80125 Z80125 DU-145 (Prostate Carcinoma) 1300 0.20 Functional ≤ 10μM
Z80846 Z80846 F460pv8/eto Cell Line 740 0.20 Functional ≤ 10μM
Z80866 Z80866 GLC4 Cell Line 4000 0.18 Functional ≤ 10μM
Z80901 Z80901 HaCaT (Keratinocytes) 550 0.21 Functional ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 1700 0.19 Functional ≤ 10μM
Z81335 Z81335 HCT-15 (Colon Adenocarcinoma Cells) 1090 0.20 Functional ≤ 10μM
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 1290 0.20 Functional ≤ 10μM
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 4100 0.18 Functional ≤ 10μM
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 0.1 0.33 Functional ≤ 10μM
Z50587 Z50587 Homo Sapiens 990 0.20 Functional ≤ 10μM
Z80164 Z80164 HT-1080 (Fibrosarcoma Cells) 250 0.22 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 10000 0.17 Functional ≤ 10μM
Z81065 Z81065 IGROV-1 (Ovarian Adenocarcinoma Cells) 984.5 0.20 Functional ≤ 10μM
Z81244 Z81244 J774 (Macrophage Cells) 576.7 0.21 Functional ≤ 10μM
Z80819 Z80819 J774.2 2133.3 0.19 Functional ≤ 10μM
Z80179 Z80179 J82 (Bladder Carcinoma Cells) 2500 0.19 Functional ≤ 10μM
Z81072 Z81072 Jurkat (Acute Leukemic T-cells) 1200 0.20 Functional ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 1210 0.20 Functional ≤ 10μM
Z81115 Z81115 KB (Squamous Cell Carcinoma) 10000 0.17 Functional ≤ 10μM
Z80188 Z80188 KB 3-1 (Cervical Epithelial Carcinoma Cells) 566.5 0.21 Functional ≤ 10μM
Z81126 Z81126 KYSE-150 Cell Line 700 0.21 Functional ≤ 10μM
Z81128 Z81128 KYSE-520 Cell Line 410 0.21 Functional ≤ 10μM
Z81130 Z81130 KYSE-70 Cell Line 790 0.20 Functional ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 200 0.22 Functional ≤ 10μM
Z81160 Z81160 Lewis Lung Carcinoma Cell Line 1100 0.20 Functional ≤ 10μM
Z80211 Z80211 LoVo (Colon Adenocarcinoma Cells) 2300 0.19 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 1000 0.20 Functional ≤ 10μM
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 1230 0.20 Functional ≤ 10μM
Z80244 Z80244 MDA-MB-468 (Breast Adenocarcinoma) 600 0.21 Functional ≤ 10μM
Z80284 Z80284 MOLT-3 (T-lymphoblastic Leukemia Cells) 65 0.24 Functional ≤ 10μM
Z80285 Z80285 MOLT-4 (Acute T-lymphoblastic Leukemia Cells) 0.1 0.33 Functional ≤ 10μM
Z80288 Z80288 MOVP-3 7550 0.17 Functional ≤ 10μM
Z80295 Z80295 MT4 (Lymphocytes) 1250 0.20 Functional ≤ 10μM
Z81043 Z81043 N592 500 0.21 Functional ≤ 10μM
Z81280 Z81280 NCI-H226 (Non-small Cell Lung Carcinoma Cells) 240 0.22 Functional ≤ 10μM
Z80889 Z80889 NCI-H322M (Non-small Cell Lung Carcinoma Cells) 1590 0.19 Functional ≤ 10μM
Z80322 Z80322 NCI-H358 (Lung Carcinama Cells) 1500 0.19 Functional ≤ 10μM
Z81024 Z81024 NCI-H460 (Non-small Cell Lung Carcinoma) 100 0.23 Functional ≤ 10μM
Z81284 Z81284 NCI-H647 80 0.24 Functional ≤ 10μM
Z80896 Z80896 NCI-H69 (Small Cell Lung Carcinoma Cells) 1192.2 0.20 Functional ≤ 10μM
Z80362 Z80362 P388 (Lymphoma Cells) 100 0.23 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 1700 0.19 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 3981.07171 0.18 Functional ≤ 10μM
Z100752 Z100752 Renca (Renal Carcinoma Cells) 2900 0.18 Functional ≤ 10μM
Z80435 Z80435 RT-112 220 0.22 Functional ≤ 10μM
Z80436 Z80436 RT-4 1330 0.20 Functional ≤ 10μM
Z81054 Z81054 SF-268 (Glioblastoma Cells) 3250 0.18 Functional ≤ 10μM
Z80473 Z80473 SISO 150 0.23 Functional ≤ 10μM
Z80475 Z80475 SK-BR-3 (Breast Adenocarcinoma) 300 0.22 Functional ≤ 10μM
Z80482 Z80482 SK-MEL-2 (Melanoma Cells) 1170 0.20 Functional ≤ 10μM
Z80485 Z80485 SK-MEL-28 (Melanoma Cells) 850 0.20 Functional ≤ 10μM
Z80490 Z80490 SK-MES-1 2500 0.19 Functional ≤ 10μM
Z80491 Z80491 SK-N-MC (Neuroepithelioma Cells) 275 0.22 Functional ≤ 10μM
Z80493 Z80493 SK-OV-3 (Ovarian Carcinoma Cells) 1720 0.19 Functional ≤ 10μM
Z103413 Z103413 SW948 1300 0.20 Functional ≤ 10μM
Z80712 Z80712 T47D (Breast Carcinoma Cells) 100 0.23 Functional ≤ 10μM
Z80546 Z80546 TERT-RPE1 (Retinal Pigmented Epithelial Cells) 90 0.23 Functional ≤ 10μM
Z80548 Z80548 THP-1 (Acute Monocytic Leukemia Cells) 1830 0.19 Functional ≤ 10μM
Z80559 Z80559 U251 500 0.21 Functional ≤ 10μM
Z80600 Z80600 XF498 (Glioma Cells) 1720 0.19 Functional ≤ 10μM
Z80601 Z80601 XRS6 140 0.23 Functional ≤ 10μM
Z80604 Z80604 YAPC 1320 0.20 Functional ≤ 10μM
Z80608 Z80608 ZR-75-1 (Breast Carcinoma Cells) 240 0.22 Functional ≤ 10μM
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 300 0.22 ADME/T ≤ 10μM
Z80291 Z80291 MRC5 (Embryonic Lung Fibroblast Cells) 3900 0.18 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) 0.70 -7.49 -18.52 3 13 0 160 588.562 5 ↓

Analogs

3977874
3977874
3977875
3977875
4245621
4245621
3938684
3938684

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Popular Name: etoposide etoposide

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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) 0.70 -7.57 -18.26 3 13 0 160 588.562 5 ↓

Analogs

3977875
3977875
4245621
4245621
3977873
3977873
3938684
3938684

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Popular Name: Etoposide Etoposide

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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) 0.70 -7.3 -22.96 3 13 0 160 588.562 5 ↓

Analogs

4245621
4245621
3977874
3977874
3977873
3977873

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Popular Name: etoposide etoposide

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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) 0.70 -7.07 -22.72 3 13 0 160 588.562 5 ↓

Analogs

519174
519174
2146973
2146973
4935
4935

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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

4252643
4252643
4252672
4252672

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Popular Name: Neohesperidin dihydrochalcone Neohesperidin dihydrochalcone

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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) -0.01 -18.71 -23.9 9 15 0 245 612.581 10 ↓

Analogs

4096845
4096845
4098556
4098556
4175638
4175638
4349341
4349341
4349347
4349347

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Popular Name: quercitrin quercitrin

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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) 0.64 -6.49 -18.02 7 11 0 190 448.38 3 ↓

Analogs

9147120
9147120
12153441
12153441
12153442
12153442
14952515
14952515
14952519
14952519

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Popular Name: quercitrin quercitrin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ALDR-1-E Aldose Reductase (cluster #1 Of 5), Eukaryotic Eukaryotes 150 0.30 Binding ≤ 10μM
Z101909-1-O Microcystis Aeruginosa (cluster #1 Of 1), Other Other 9000 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ALDR_HUMAN P15121 Aldose Reductase, Human 150 0.30 Binding ≤ 1μM
ALDR_RAT P07943 Aldose Reductase, Rat 100 0.31 Binding ≤ 1μM
ALDR_HUMAN P15121 Aldose Reductase, Human 10000 0.22 Binding ≤ 10μM
ALDR_RAT P07943 Aldose Reductase, Rat 100 0.31 Binding ≤ 10μM
Z101909 Z101909 Microcystis Aeruginosa 9000 0.22 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) 0.64 -6.97 -18.35 7 11 0 190 448.38 3 ↓
Ref Reference (pH 7) 0.64 -7.57 -22.76 7 11 0 190 448.38 3 ↓
Hi High (pH 8-9.5) 0.64 -6.48 -60.62 6 11 -1 193 447.372 3 ↓

Analogs

8214654
8214654
40186742
40186742
40186743
40186743
40186744
40186744
40186745
40186745

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Popular Name: convallatoxin convallatoxin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80166-2-O HT-29 (Colon Adenocarcinoma Cells) (cluster #2 Of 12), Other Other 550 0.22 Functional ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 40 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 40 0.27 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 550 0.22 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) 0.11 -8.66 -21.72 5 10 0 162 550.645 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

4172337
4172337
11616507
11616507
11616508
11616508
34581557
34581557

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Popular Name: alpha-TOCHOPHERYL ACETATE alpha-TOCHOPHERYL ACETATE

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 8.96 19.84 -8.46 0 3 0 36 472.754 14 ↓

Analogs

4172337
4172337
11616507
11616507
11616508
11616508
34581557
34581557

Draw Identity 99% 90% 80% 70%

Popular Name: alpha-TOCHOPHERYL ACETATE alpha-TOCHOPHERYL ACETATE

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 8.96 19.81 -8.63 0 3 0 36 472.754 14 ↓

Analogs

4172337
4172337
11616507
11616507
11616508
11616508
34581557
34581557

Draw Identity 99% 90% 80% 70%

Popular Name: alpha-TOCHOPHERYL ACETATE alpha-TOCHOPHERYL ACETATE

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 8.96 19.83 -8.59 0 3 0 36 472.754 14 ↓

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