UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: Stipulin Stipulin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-11-O Plasmodium Falciparum (cluster #11 Of 22), Other Other 5130 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 5130 0.26 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 7.27 9.1 -12.31 3 4 0 78 392.495 7 ↓

Analogs

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Popular Name: Atranorin Atranorin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z100751-1-O PMNL (Polymorphonuclear Leukocytes) (cluster #1 Of 2), Other Other 6000 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z100751 Z100751 PMNL (Polymorphonuclear Leukocytes) 6000 0.27 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) 3.55 4.16 -17 3 8 0 130 374.345 6 ↓
Hi High (pH 8-9.5) 3.55 5.73 -110.55 1 8 -2 136 372.329 6 ↓
Mid Mid (pH 6-8) 3.55 4.95 -46.6 2 8 -1 133 373.337 6 ↓

Analogs

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Popular Name: Dihydrochelerythrine Dihydrochelerythrine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50420-1-O Trypanosoma Brucei Brucei (cluster #1 Of 7), Other Other 800 0.33 Functional ≤ 10μM
Z50459-1-O Leishmania Donovani (cluster #1 Of 8), Other Other 2000 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50459 Z50459 Leishmania Donovani 2000 0.31 Functional ≤ 10μM
Z50420 Z50420 Trypanosoma Brucei Brucei 800 0.33 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.22 0.41 -10.11 0 5 0 40 349.386 2 ↓

Analogs

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Popular Name: (+/-)-6-Acetonyldihydrochelerythrine; 6-Acetonyl-5,6-dihydrochelerythrine; C12200 (+/-)-6-Acetonyldihydrocheleryth…

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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) 4.22 2.11 -11.85 0 6 0 57 405.45 4 ↓

Analogs

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Popular Name: Eugenol Eugenol

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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) 2.10 3.62 -5.44 1 2 0 29 164.204 3 ↓

Analogs

1529208
1529208

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Popular Name: 3,7-Dimethyl-2,6-octadienal 3,7-Dimethyl-2,6-octadienal

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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) 3.65 3.04 -5.54 0 1 0 17 152.237 4 ↓

Analogs

12358789
12358789

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Popular Name: CITRAL CITRAL

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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) 3.65 6.72 -6.07 0 1 0 17 152.237 4 ↓

Analogs

1531533
1531533

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Popular Name: Myrcene Myrcene

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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) 3.99 7.33 -0.89 0 0 0 0 136.238 4 ↓

Analogs

4349745
4349745
4349747
4349747
4349749
4349749
13424746
13424746
13424747
13424747

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Popular Name: Vitexin Vitexin

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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) 0.52 -7.1 -17.74 7 10 0 181 432.381 3 ↓

Analogs

4349421
4349421
4349424
4349424
4349428
4349428
13136667
13136667
13136668
13136668

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Popular Name: Isovitexin Isovitexin

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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) 0.52 -7.08 -17.89 7 10 0 181 432.381 3 ↓

Analogs

5849312
5849312

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Popular Name: 1,3,5,8-Tetrahydroxy-2,4-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one 1,3,5,8-Tetrahydroxy-2,4-bis(3-m…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NANH-1-B Sialidase (cluster #1 Of 1), Bacterial Bacteria 3600 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NANH_CLOPE P10481 Sialidase, Clope 2900 0.27 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) 6.07 6.45 -16.73 4 6 0 111 396.439 4 ↓
Hi High (pH 8-9.5) 6.07 7.2 -72.36 3 6 -1 114 395.431 4 ↓
Hi High (pH 8-9.5) 6.07 6.8 -48.13 3 6 -1 114 395.431 4 ↓

Analogs

39289884
39289884

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Popular Name: CALYCOSIN CALYCOSIN

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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) 2.38 2.64 -12.54 2 5 0 80 284.267 2 ↓
Hi High (pH 8-9.5) 2.64 2.74 -43.59 1 5 -1 83 283.259 2 ↓

Analogs

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Popular Name: (3R)-3-(2,4-dihydroxyphenyl)-7-hydroxy-6,8-bis(3-methylbut-2-enyl)chroman-4-one (3R)-3-(2,4-dihydroxyphenyl)-7-h…

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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) 5.69 6.13 -8.97 3 5 0 87 408.494 5 ↓

Analogs

2149675
2149675

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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

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Popular Name: Alpinumisoflavone Alpinumisoflavone

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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) 3.95 5.79 -13.65 2 5 0 80 336.343 1 ↓

Analogs

39289597
39289597

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Popular Name: 7-Methoxychromanone 7-Methoxychromanone

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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) 1.82 5.3 -9.92 0 3 0 36 178.187 1 ↓

Analogs

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Popular Name: Catechin Catechin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH1-1-E Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic Eukaryotes 2420 0.37 Binding ≤ 10μM
CAH12-2-E Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic Eukaryotes 4720 0.36 Binding ≤ 10μM
CAH15-4-E Carbonic Anhydrase 15 (cluster #4 Of 6), Eukaryotic Eukaryotes 7680 0.34 Binding ≤ 10μM
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 1840 0.38 Binding ≤ 10μM
CAH3-2-E Carbonic Anhydrase III (cluster #2 Of 6), Eukaryotic Eukaryotes 3580 0.36 Binding ≤ 10μM
CAH4-3-E Carbonic Anhydrase IV (cluster #3 Of 16), Eukaryotic Eukaryotes 4900 0.35 Binding ≤ 10μM
CAH5A-6-E Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic Eukaryotes 4210 0.36 Binding ≤ 10μM
CAH5B-4-E Carbonic Anhydrase VB (cluster #4 Of 9), Eukaryotic Eukaryotes 4020 0.36 Binding ≤ 10μM
CAH6-1-E Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic Eukaryotes 4910 0.35 Binding ≤ 10μM
CAH7-2-E Carbonic Anhydrase VII (cluster #2 Of 8), Eukaryotic Eukaryotes 450 0.42 Binding ≤ 10μM
CAH9-3-E Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic Eukaryotes 5030 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 450 0.42 Binding ≤ 1μM
CAH15_MOUSE Q99N23 Carbonic Anhydrase 15, Mouse 7680 0.34 Binding ≤ 10μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 2420 0.37 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 1840 0.38 Binding ≤ 10μM
CAH3_HUMAN P07451 Carbonic Anhydrase III, Human 3580 0.36 Binding ≤ 10μM
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 4900 0.35 Binding ≤ 10μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 5030 0.35 Binding ≤ 10μM
CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 4210 0.36 Binding ≤ 10μM
CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 4020 0.36 Binding ≤ 10μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 4910 0.35 Binding ≤ 10μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 450 0.42 Binding ≤ 10μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 4720 0.36 Binding ≤ 10μM

Physical Representations

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

Analogs

1721694
1721694
4096168
4096168
4096169
4096169
968078
968078

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Popular Name: Afzelechin Afzelechin

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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) 1.86 -2.86 -9.63 4 5 0 90 274.272 1 ↓

Analogs

4096340
4096340
4095719
4095719

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Popular Name: vomifoliol vomifoliol

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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) 1.52 1.61 -7.75 2 3 0 58 224.3 2 ↓

Analogs

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Popular Name: DNC006449 DNC006449

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PA2GA-1-E Phospholipase A2, Membrane Associated (cluster #1 Of 3), Eukaryotic Eukaryotes 3500 0.19 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PA2GA_HUMAN P14555 Phospholipase A2 Group IIA, Human 3500 0.19 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) 5.18 4.08 -39.7 5 10 0 171 538.464 4 ↓
Hi High (pH 8-9.5) 5.18 5.09 -85.16 4 10 -1 174 537.456 4 ↓
Hi High (pH 8-9.5) 5.18 5.09 -83.72 4 10 -1 174 537.456 4 ↓

Analogs

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Popular Name: Luteolin Luteolin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FABI-1-B Enoyl-[acyl-carrier-protein] Reductase (cluster #1 Of 2), Bacterial Bacteria 7050 0.34 Binding ≤ 10μM
NANH-1-B Sialidase (cluster #1 Of 1), Bacterial Bacteria 4300 0.36 Binding ≤ 10μM
AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 1660 0.39 Binding ≤ 10μM
ABCG2-1-E ATP-binding Cassette Sub-family G Member 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 8900 0.34 Binding ≤ 10μM
ALDR-1-E Aldose Reductase (cluster #1 Of 5), Eukaryotic Eukaryotes 9570 0.33 Binding ≤ 10μM
AOFA-4-E Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic Eukaryotes 4900 0.35 Binding ≤ 10μM
CCNB1-1-E G2/mitotic-specific Cyclin B1 (cluster #1 Of 2), Eukaryotic Eukaryotes 6200 0.35 Binding ≤ 10μM
CCNB2-1-E G2/mitotic-specific Cyclin B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 6200 0.35 Binding ≤ 10μM
CCNB3-1-E G2/mitotic-specific Cyclin B3 (cluster #1 Of 2), Eukaryotic Eukaryotes 6200 0.35 Binding ≤ 10μM
CD38-1-E Lymphocyte Differentiation Antigen CD38 (cluster #1 Of 1), Eukaryotic Eukaryotes 8200 0.34 Binding ≤ 10μM
CDK1-1-E Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 6200 0.35 Binding ≤ 10μM
CP1B1-1-E Cytochrome P450 1B1 (cluster #1 Of 1), Eukaryotic Eukaryotes 79 0.47 Binding ≤ 10μM
GSK3A-1-E Glycogen Synthase Kinase-3 Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 800 0.41 Binding ≤ 10μM
GSK3B-7-E Glycogen Synthase Kinase-3 Beta (cluster #7 Of 7), Eukaryotic Eukaryotes 800 0.41 Binding ≤ 10μM
LGUL-2-E Glyoxalase I (cluster #2 Of 2), Eukaryotic Eukaryotes 7700 0.34 Binding ≤ 10μM
LOX1-1-E Seed Lipoxygenase-1 (cluster #1 Of 3), Eukaryotic Eukaryotes 3200 0.37 Binding ≤ 10μM
NOX4-1-E NADPH Oxidase 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 850 0.40 Binding ≤ 10μM
Q965D5-1-E Enoyl-acyl-carrier Protein Reductase (cluster #1 Of 1), Eukaryotic Eukaryotes 2100 0.38 Binding ≤ 10μM
Q965D6-1-E 3-oxoacyl-acyl-carrier Protein Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 800 0.41 Binding ≤ 10μM
Q965D7-2-E Fatty Acid Synthase (cluster #2 Of 2), Eukaryotic Eukaryotes 5000 0.35 Binding ≤ 10μM
TOP1-1-E DNA Topoisomerase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 660 0.41 Binding ≤ 10μM
XDH-2-E Xanthine Dehydrogenase (cluster #2 Of 2), Eukaryotic Eukaryotes 1900 0.38 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 1450 0.39 Functional ≤ 10μM
CP1A1-1-E Cytochrome P450 1A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 890 0.40 ADME/T ≤ 10μM
CP1A2-1-E Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 3370 0.36 ADME/T ≤ 10μM
CP1B1-1-E Cytochrome P450 1B1 (cluster #1 Of 3), Eukaryotic Eukaryotes 56 0.48 ADME/T ≤ 10μM
Z104294-2-O Cyclin-dependent Kinase 5/CDK5 Activator 1 (cluster #2 Of 2), Other Other 3800 0.36 Binding ≤ 10μM
Z50425-11-O Plasmodium Falciparum (cluster #11 Of 22), Other Other 9600 0.33 Functional ≤ 10μM
Z50607-4-O Human Immunodeficiency Virus 1 (cluster #4 Of 10), Other Other 10000 0.33 Functional ≤ 10μM
Z50652-3-O Influenza A Virus (cluster #3 Of 4), Other Other 6820 0.34 Functional ≤ 10μM
Z80150-2-O H9c2 (Cardiomyoblast Cells) (cluster #2 Of 2), Other Other 5530 0.35 Functional ≤ 10μM
Z80418-2-O RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #2 Of 9), Other Other 7500 0.34 Functional ≤ 10μM
Z80420-1-O RBL-2H3 (Basophilic Leukemia Cells) (cluster #1 Of 2), Other Other 5800 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q965D6_PLAFA Q965D6 3-oxoacyl-acyl-carrier Protein Reductase, Plafa 800 0.41 Binding ≤ 1μM
CP1B1_HUMAN Q16678 Cytochrome P450 1B1, Human 79 0.47 Binding ≤ 1μM
TOP1_RAT Q9WUL0 DNA Topoisomerase 1, Rat 660 0.41 Binding ≤ 1μM
GSK3A_HUMAN P49840 Glycogen Synthase Kinase-3 Alpha, Human 800 0.41 Binding ≤ 1μM
GSK3B_HUMAN P49841 Glycogen Synthase Kinase-3 Beta, Human 800 0.41 Binding ≤ 1μM
NOX4_HUMAN Q9NPH5 NADPH Oxidase 4, Human 850 0.40 Binding ≤ 1μM
XDH_HUMAN P47989 Xanthine Dehydrogenase, Human 550 0.42 Binding ≤ 1μM
Q965D6_PLAFA Q965D6 3-oxoacyl-acyl-carrier Protein Reductase, Plafa 1800 0.38 Binding ≤ 10μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 1550 0.39 Binding ≤ 10μM
ALDR_BOVIN P16116 Aldose Reductase, Bovin 9570 0.33 Binding ≤ 10μM
ALDR_RAT P07943 Aldose Reductase, Rat 1540 0.39 Binding ≤ 10μM
ABCG2_HUMAN Q9UNQ0 ATP-binding Cassette Sub-family G Member 2, Human 8900 0.34 Binding ≤ 10μM
CDK1_HUMAN P06493 Cyclin-dependent Kinase 1, Human 6200 0.35 Binding ≤ 10μM
Z104294 Z104294 Cyclin-dependent Kinase 5/CDK5 Activator 1 3800 0.36 Binding ≤ 10μM
CP1B1_HUMAN Q16678 Cytochrome P450 1B1, Human 79 0.47 Binding ≤ 10μM
TOP1_RAT Q9WUL0 DNA Topoisomerase 1, Rat 5000 0.35 Binding ≤ 10μM
Q965D5_PLAFA Q965D5 Enoyl-acyl-carrier Protein Reductase, Plafa 2000 0.38 Binding ≤ 10μM
FABI_ECOLI P0AEK4 Enoyl-[acyl-carrier-protein] Reductase, Ecoli 7050 0.34 Binding ≤ 10μM
Q965D7_PLAFA Q965D7 Fatty Acid Synthase, Plafa 5000 0.35 Binding ≤ 10μM
CCNB1_HUMAN P14635 G2/mitotic-specific Cyclin B1, Human 6200 0.35 Binding ≤ 10μM
CCNB2_HUMAN O95067 G2/mitotic-specific Cyclin B2, Human 6200 0.35 Binding ≤ 10μM
CCNB3_HUMAN Q8WWL7 G2/mitotic-specific Cyclin B3, Human 6200 0.35 Binding ≤ 10μM
GSK3A_HUMAN P49840 Glycogen Synthase Kinase-3 Alpha, Human 800 0.41 Binding ≤ 10μM
GSK3B_HUMAN P49841 Glycogen Synthase Kinase-3 Beta, Human 800 0.41 Binding ≤ 10μM
LGUL_HUMAN Q04760 Glyoxalase I, Human 7700 0.34 Binding ≤ 10μM
CD38_HUMAN P28907 Lymphocyte Differentiation Antigen CD38, Human 8200 0.34 Binding ≤ 10μM
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 4900 0.35 Binding ≤ 10μM
NOX4_HUMAN Q9NPH5 NADPH Oxidase 4, Human 850 0.40 Binding ≤ 10μM
LOX1_SOYBN P08170 Seed Lipoxygenase-1, Soybn 3200 0.37 Binding ≤ 10μM
NANH_CLOPE P10481 Sialidase, Clope 4300 0.36 Binding ≤ 10μM
XDH_BOVIN P80457 Xanthine Dehydrogenase, Bovin 1900 0.38 Binding ≤ 10μM
XDH_HUMAN P47989 Xanthine Dehydrogenase, Human 550 0.42 Binding ≤ 10μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 1450 0.39 Functional ≤ 10μM
Z80150 Z80150 H9c2 (Cardiomyoblast Cells) 5530 0.35 Functional ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 10000 0.33 Functional ≤ 10μM
Z50652 Z50652 Influenza A Virus 6820 0.34 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 9600 0.33 Functional ≤ 10μM
Z80418 Z80418 RAW264.7 (Monocytic-macrophage Leukemia Cells) 7390 0.34 Functional ≤ 10μM
Z80420 Z80420 RBL-2H3 (Basophilic Leukemia Cells) 3700 0.36 Functional ≤ 10μM
CP1A1_HUMAN P04798 Cytochrome P450 1A1, Human 1249 0.39 ADME/T ≤ 10μM
CP1A2_HUMAN P05177 Cytochrome P450 1A2, Human 3370 0.36 ADME/T ≤ 10μM
CP1B1_HUMAN Q16678 Cytochrome P450 1B1, Human 56 0.48 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) 1.97 -0.94 -14.61 4 6 0 111 286.239 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: BRD-A36949354-001-01-3 BRD-A36949354-001-01-3

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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) 3.89 12.2 -15.48 2 6 0 85 444.531 11 ↓

Analogs

34583707
34583707
39283830
39283830

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Popular Name: PLUMBAGIN PLUMBAGIN

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-11-O Plasmodium Falciparum (cluster #11 Of 22), Other Other 270 0.66 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 270 0.66 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) 1.78 4.24 -7.85 1 3 0 54 188.182 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,7-Dihydroxy-9H-xanthen-9-one 1,7-Dihydroxy-9H-xanthen-9-one

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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) 2.80 2.83 -10.23 2 4 0 71 228.203 0 ↓
Hi High (pH 8-9.5) 2.80 3.56 -58.09 1 4 -1 73 227.195 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Psoralen Psoralen

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NFKB1-1-E Nuclear Factor NF-kappa-B P105 Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3000 0.55 Binding ≤ 10μM
CP2A6-3-E Cytochrome P450 2A6 (cluster #3 Of 5), Eukaryotic Eukaryotes 600 0.62 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NFKB1_HUMAN P19838 Nuclear Factor NF-kappa-B P105 Subunit, Human 3000 0.55 Binding ≤ 10μM
CP2A6_HUMAN P11509 Cytochrome P450 2A6, Human 600 0.62 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) 2.29 6.3 -12.66 0 3 0 43 186.166 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Bergapten Bergapten

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80156-12-O HL-60 (Promyeloblast Leukemia Cells) (cluster #12 Of 12), Other Other 3350 0.48 Functional ≤ 10μM
Z80164-6-O HT-1080 (Fibrosarcoma Cells) (cluster #6 Of 6), Other Other 900 0.53 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 3350 0.48 Functional ≤ 10μM
Z80164 Z80164 HT-1080 (Fibrosarcoma Cells) 1800 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) 2.28 5.76 -10.08 0 4 0 53 216.192 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Liriodenine Liriodenine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 5000 0.35 Functional ≤ 10μM
Z80466-1-O SF268 (cluster #1 Of 4), Other Other 5000 0.35 Functional ≤ 10μM
Z81024-1-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other Other 5000 0.35 Functional ≤ 10μM
Z81115-1-O KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other Other 5000 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81115 Z81115 KB (Squamous Cell Carcinoma) 5000 0.35 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 5000 0.35 Functional ≤ 10μM
Z81024 Z81024 NCI-H460 (Non-small Cell Lung Carcinoma) 5000 0.35 Functional ≤ 10μM
Z80466 Z80466 SF268 5000 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) 3.30 -0.17 -14.48 0 4 0 48 275.263 0 ↓

Analogs

39289597
39289597

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Popular Name: 7-hydroxy-2-chromanone 7-hydroxy-2-chromanone

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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) 1.29 0.07 -9.75 1 3 0 46 164.16 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(6-Hydroxybenzofuran-2-yl)-2-(3-methylbut-1-en-1-yl)benzene-1,3-diol 5-(6-Hydroxybenzofuran-2-yl)-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) 5.18 3.72 -9.73 3 4 0 74 310.349 3 ↓
Hi High (pH 8-9.5) 5.18 4.48 -48.99 2 4 -1 77 309.341 3 ↓

Analogs

39382015
39382015
1529491
1529491

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Popular Name: 3,4-dimethoxy cinnamaldehyde; bmse010082 3,4-dimethoxy cinnamaldehyde; bm…

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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) 2.13 2.31 -11.21 0 3 0 35 192.214 4 ↓

Analogs

5357845
5357845

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Popular Name: (6-methoxybenzo[1,3]dioxol-5-yl)BLAHone (6-methoxybenzo[1,3]dioxol-5-yl)…

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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) 3.02 2.44 -12.93 0 6 0 67 338.315 2 ↓

Analogs

5998737
5998737

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Popular Name: Skimmianine Skimmianine

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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) 2.69 2.82 -14.24 0 5 0 54 259.261 3 ↓
Mid Mid (pH 6-8) 2.69 3.88 -24.01 1 5 1 55 260.269 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 517-73-7; C10722; Melicopicine 517-73-7; C10722; Melicopicine

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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) 2.68 7.92 -12.72 0 6 0 59 329.352 4 ↓

Analogs

3641069
3641069
34540154
34540154

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Popular Name: Indole-5-carboxaldehyde Indole-5-carboxaldehyde

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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) 1.93 4.26 -8.56 1 2 0 33 145.161 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Flindersiamine Flindersiamine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 8900 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 8900 0.35 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.72 -0.85 -12.09 0 6 0 62 273.244 2 ↓
Mid Mid (pH 6-8) 2.72 -0.14 -25.23 1 6 1 64 274.252 2 ↓

Analogs

4227090
4227090

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Popular Name: Syringaldehyde Syringaldehyde

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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) 1.08 1.27 -10.7 1 4 0 56 182.175 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2E,4E)-9-Hydroxy-N-isobutylnona-2,4-dienamide (2E,4E)-9-Hydroxy-N-isobutylnona…

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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) 2.23 3.85 -8.82 2 3 0 49 225.332 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: hydroxy-methoxy-(3-methylbut-2-enyl)BLAHone hydroxy-methoxy-(3-methylbut-2-e…

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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) 3.89 5.95 -9.19 1 7 0 83 410.422 3 ↓

Analogs

43617261
43617261
43617263
43617263
43617265
43617265

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Popular Name: 8-Hydroxyheptadec-4,6-diyn-3-yl acetate 8-Hydroxyheptadec-4,6-diyn-3-yl …

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50459-6-O Leishmania Donovani (cluster #6 Of 8), Other Other 7800 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50459 Z50459 Leishmania Donovani 7800 0.33 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.27 11.06 -6.84 1 3 0 47 306.446 11 ↓

Analogs

3978989
3978989
3978990
3978990
4098739
4098739
6394171
6394171
6394174
6394174

Draw Identity 99% 90% 80% 70%

Popular Name: deguelin deguelin

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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) 3.58 8.7 -12.27 0 6 0 63 394.423 2 ↓

Analogs

6394169
6394169
6394172
6394172
14721540
14721540
1531876
1531876

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Popular Name: tephrosin tephrosin

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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) 3.01 -0.78 -10.73 1 7 0 83 410.422 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: PACHYRRHIZIN PACHYRRHIZIN

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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) 3.89 7.83 -14.57 0 6 0 71 336.299 2 ↓

Analogs

6119191
6119191
6119189
6119189
1583485
1583485

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Popular Name: Edulin Edulin

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.37 0.29 -9.27 0 5 0 50 308.289 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: phytol phytol

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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) 6.76 11.34 -2.7 1 1 0 20 296.539 13 ↓

Analogs

33950823
33950823
33950824
33950824
33950825
33950825
2384589
2384589

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Popular Name: Phytyl Acetate (cis- and trans- mixture) Phytyl Acetate (cis- and trans- …

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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) 7.47 15.67 -4.68 0 2 0 26 338.576 15 ↓

Analogs

5225107
5225107
13507232
13507232
13507234
13507234
33841554
33841554
1531391
1531391

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Popular Name: Farnesol Farnesol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50442-3-O Candida Albicans (cluster #3 Of 4), Other Other 1000 0.53 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50442 Z50442 Candida Albicans 1000 0.53 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.05 7.82 -3.27 1 1 0 20 222.372 7 ↓

Analogs

5762254
5762254
15147910
15147910
15147913
15147913

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Popular Name: POLYGODIAL POLYGODIAL

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRPA1-3-E Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #3 Of 6), Eukaryotic Eukaryotes 59 0.60 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TRPA1_HUMAN O75762 Transient Receptor Potential Cation Channel Subfamily A Member 1, Human 59 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) 3.96 7.94 -12.54 0 2 0 34 234.339 2 ↓

Analogs

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Popular Name: 87420-14-2; C09702; Mukaadial 87420-14-2; C09702; Mukaadial

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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) 2.10 2.43 -15.01 2 4 0 75 266.337 2 ↓

Analogs

5373310
5373310
39559771
39559771
39559772
39559772

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Popular Name: 23599-45-3; C09638; Cinnamodial 23599-45-3; C09638; Cinnamodial

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80071-1-O CEM-0 (T-cell Leukemia) (cluster #1 Of 2), Other Other 1610 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80071 Z80071 CEM-0 (T-cell Leukemia) 1610 0.37 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.81 2.76 -11.58 1 5 0 80 308.374 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Apigenin Apigenin

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 3000 0.39 Binding ≤ 10μM
AA2AR-3-E Adenosine A2a Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 7580 0.36 Binding ≤ 10μM
ABCG2-1-E ATP-binding Cassette Sub-family G Member 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 5900 0.37 Binding ≤ 10μM
ALDR-1-E Aldose Reductase (cluster #1 Of 5), Eukaryotic Eukaryotes 6670 0.36 Binding ≤ 10μM
AOFA-4-E Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic Eukaryotes 1700 0.40 Binding ≤ 10μM
BGLR-1-E Beta-glucuronidase (cluster #1 Of 2), Eukaryotic Eukaryotes 2800 0.39 Binding ≤ 10μM
CCNB1-1-E G2/mitotic-specific Cyclin B1 (cluster #1 Of 2), Eukaryotic Eukaryotes 4000 0.38 Binding ≤ 10μM
CCNB2-1-E G2/mitotic-specific Cyclin B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 4000 0.38 Binding ≤ 10μM
CCNB3-1-E G2/mitotic-specific Cyclin B3 (cluster #1 Of 2), Eukaryotic Eukaryotes 4000 0.38 Binding ≤ 10μM
CDK1-1-E Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 4000 0.38 Binding ≤ 10μM
CDK6-1-E Cyclin-dependent Kinase 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 1700 0.40 Binding ≤ 10μM
CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 900 0.42 Binding ≤ 10μM
CP1B1-1-E Cytochrome P450 1B1 (cluster #1 Of 1), Eukaryotic Eukaryotes 25 0.53 Binding ≤ 10μM
CSK21-2-E Casein Kinase II Alpha (cluster #2 Of 3), Eukaryotic Eukaryotes 800 0.43 Binding ≤ 10μM
CSK2B-3-E Casein Kinase II Beta (cluster #3 Of 3), Eukaryotic Eukaryotes 4290 0.38 Binding ≤ 10μM
DHB1-1-E Estradiol 17-beta-dehydrogenase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 710 0.43 Binding ≤ 10μM
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 660 0.43 Binding ≤ 10μM
ESR2-4-E Estrogen Receptor Beta (cluster #4 Of 4), Eukaryotic Eukaryotes 660 0.43 Binding ≤ 10μM
GBRA1-1-E GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 3020 0.39 Binding ≤ 10μM
GBRA2-1-E GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 3020 0.39 Binding ≤ 10μM
GBRA3-1-E GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 3020 0.39 Binding ≤ 10μM
GBRA4-1-E GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 3020 0.39 Binding ≤ 10μM
GBRA5-1-E GABA Receptor Alpha-5 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 3020 0.39 Binding ≤ 10μM
GBRA6-6-E GABA Receptor Alpha-6 Subunit (cluster #6 Of 8), Eukaryotic Eukaryotes 3020 0.39 Binding ≤ 10μM
GSK3A-1-E Glycogen Synthase Kinase-3 Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 1400 0.41 Binding ≤ 10μM
GSK3B-7-E Glycogen Synthase Kinase-3 Beta (cluster #7 Of 7), Eukaryotic Eukaryotes 1400 0.41 Binding ≤ 10μM
MRP1-1-E Multidrug Resistance-associated Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2400 0.39 Binding ≤ 10μM
NOX4-1-E NADPH Oxidase 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 1130 0.42 Binding ≤ 10μM
P90584-1-E Protein Kinase Pfmrk (cluster #1 Of 2), Eukaryotic Eukaryotes 7000 0.36 Binding ≤ 10μM
PGH2-4-E Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic Eukaryotes 8000 0.36 Binding ≤ 10μM
XDH-2-E Xanthine Dehydrogenase (cluster #2 Of 2), Eukaryotic Eukaryotes 700 0.43 Binding ≤ 10μM
ANDR-1-E Androgen Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 5200 0.37 Functional ≤ 10μM
CP1A1-1-E Cytochrome P450 1A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 427 0.45 ADME/T ≤ 10μM
CP1A2-1-E Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 795 0.43 ADME/T ≤ 10μM
CP1B1-1-E Cytochrome P450 1B1 (cluster #1 Of 3), Eukaryotic Eukaryotes 64 0.50 ADME/T ≤ 10μM
Z104294-2-O Cyclin-dependent Kinase 5/CDK5 Activator 1 (cluster #2 Of 2), Other Other 1600 0.41 Binding ≤ 10μM
Z104301-4-O GABA-A Receptor; Anion Channel (cluster #4 Of 8), Other Other 770 0.43 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 3400 0.38 Functional ≤ 10μM
Z50607-3-O Human Immunodeficiency Virus 1 (cluster #3 Of 10), Other Other 9000 0.35 Functional ≤ 10μM
Z50652-3-O Influenza A Virus (cluster #3 Of 4), Other Other 4740 0.37 Functional ≤ 10μM
Z80418-2-O RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #2 Of 9), Other Other 7700 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CSK21_HUMAN P68400 Casein Kinase II Alpha, Human 740 0.43 Binding ≤ 1μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 1000 0.42 Binding ≤ 1μM
CP1B1_HUMAN Q16678 Cytochrome P450 1B1, Human 25 0.53 Binding ≤ 1μM
DHB1_HUMAN P14061 Estradiol 17-beta-dehydrogenase 1, Human 710 0.43 Binding ≤ 1μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 660 0.43 Binding ≤ 1μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 130 0.48 Binding ≤ 1μM
Z104301 Z104301 GABA-A Receptor; Anion Channel 770 0.43 Binding ≤ 1μM
XDH_HUMAN P47989 Xanthine Dehydrogenase, Human 700 0.43 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 3000 0.39 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 7580 0.36 Binding ≤ 10μM
ALDR_RAT P07943 Aldose Reductase, Rat 6670 0.36 Binding ≤ 10μM
ABCG2_HUMAN Q9UNQ0 ATP-binding Cassette Sub-family G Member 2, Human 3100 0.39 Binding ≤ 10μM
BGLR_RAT P06760 Beta-glucuronidase, Rat 2800 0.39 Binding ≤ 10μM
CSK21_HUMAN P68400 Casein Kinase II Alpha, Human 10000 0.35 Binding ≤ 10μM
CSK2B_HUMAN P67870 Casein Kinase II Beta, Human 10000 0.35 Binding ≤ 10μM
CDK1_HUMAN P06493 Cyclin-dependent Kinase 1, Human 4000 0.38 Binding ≤ 10μM
Z104294 Z104294 Cyclin-dependent Kinase 5/CDK5 Activator 1 1600 0.41 Binding ≤ 10μM
CDK6_HUMAN Q00534 Cyclin-dependent Kinase 6, Human 1700 0.40 Binding ≤ 10μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 8000 0.36 Binding ≤ 10μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 1000 0.42 Binding ≤ 10μM
CP1B1_HUMAN Q16678 Cytochrome P450 1B1, Human 25 0.53 Binding ≤ 10μM
DHB1_HUMAN P14061 Estradiol 17-beta-dehydrogenase 1, Human 710 0.43 Binding ≤ 10μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 1253 0.41 Binding ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 130 0.48 Binding ≤ 10μM
CCNB1_HUMAN P14635 G2/mitotic-specific Cyclin B1, Human 4000 0.38 Binding ≤ 10μM
CCNB2_HUMAN O95067 G2/mitotic-specific Cyclin B2, Human 4000 0.38 Binding ≤ 10μM
CCNB3_HUMAN Q8WWL7 G2/mitotic-specific Cyclin B3, Human 4000 0.38 Binding ≤ 10μM
GBRA1_HUMAN P14867 GABA Receptor Alpha-1 Subunit, Human 3019.95172 0.39 Binding ≤ 10μM
GBRA2_HUMAN P47869 GABA Receptor Alpha-2 Subunit, Human 3019.95172 0.39 Binding ≤ 10μM
GBRA3_HUMAN P34903 GABA Receptor Alpha-3 Subunit, Human 3019.95172 0.39 Binding ≤ 10μM
GBRA4_HUMAN P48169 GABA Receptor Alpha-4 Subunit, Human 3019.95172 0.39 Binding ≤ 10μM
GBRA5_HUMAN P31644 GABA Receptor Alpha-5 Subunit, Human 3019.95172 0.39 Binding ≤ 10μM
GBRA6_HUMAN Q16445 GABA Receptor Alpha-6 Subunit, Human 3019.95172 0.39 Binding ≤ 10μM
Z104301 Z104301 GABA-A Receptor; Anion Channel 770 0.43 Binding ≤ 10μM
GSK3A_HUMAN P49840 Glycogen Synthase Kinase-3 Alpha, Human 1400 0.41 Binding ≤ 10μM
GSK3B_HUMAN P49841 Glycogen Synthase Kinase-3 Beta, Human 1400 0.41 Binding ≤ 10μM
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 1700 0.40 Binding ≤ 10μM
MRP1_HUMAN P33527 Multidrug Resistance-associated Protein 1, Human 2400 0.39 Binding ≤ 10μM
NOX4_HUMAN Q9NPH5 NADPH Oxidase 4, Human 1130 0.42 Binding ≤ 10μM
P90584_PLAFA P90584 Protein Kinase Pfmrk, Plafa 7000 0.36 Binding ≤ 10μM
XDH_HUMAN P47989 Xanthine Dehydrogenase, Human 700 0.43 Binding ≤ 10μM
ANDR_HUMAN P10275 Androgen Receptor, Human 5200 0.37 Functional ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 9000 0.35 Functional ≤ 10μM
Z50652 Z50652 Influenza A Virus 4740 0.37 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 3400 0.38 Functional ≤ 10μM
Z80418 Z80418 RAW264.7 (Monocytic-macrophage Leukemia Cells) 500 0.44 Functional ≤ 10μM
CP1A1_HUMAN P04798 Cytochrome P450 1A1, Human 390 0.45 ADME/T ≤ 10μM
CP1A2_HUMAN P05177 Cytochrome P450 1A2, Human 795 0.43 ADME/T ≤ 10μM
CP1B1_HUMAN Q16678 Cytochrome P450 1B1, Human 64 0.50 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) 2.46 1.12 -12.82 3 5 0 91 270.24 1 ↓
Mid Mid (pH 6-8) 2.72 1.4 -45.92 2 5 -1 94 269.232 1 ↓

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