UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: methyl methyl

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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) 3.41 8.03 -9.4 1 5 0 55 352.434 2 ↓

Analogs

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Popular Name: (1aR,4aS,7R,7aS,7bS)-1,1,7-trimethyl-4-methylene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azule (1aR,4aS,7R,7aS,7bS)-1,1,7-trime…

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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) 4.85 9.27 -0.48 0 0 0 0 204.357 0 ↓

Analogs

1280287
1280287
1280288
1280288
1280289
1280289
1280290
1280290
3946345
3946345

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Popular Name: Ecdysterone Ecdysterone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ECR-2-E Ecdysone Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 46 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ECR_DROME P34021 Ecdysone Receptor, Drome 45.708819 0.30 Binding ≤ 1μM
ECR_DROME P34021 Ecdysone Receptor, Drome 45.708819 0.30 Binding ≤ 10μM
ECR_LUCCU O18531 Ecdysone Receptor, Luccu 5500 0.22 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) 1.36 -2.19 -12.25 6 7 0 138 480.642 5 ↓
Ref Reference (pH 7) 1.36 -1.9 -11.75 6 7 0 138 480.642 5 ↓

Analogs

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Popular Name: Vasicinone Vasicinone

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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) 0.48 2.35 -11.66 1 4 0 55 202.213 0 ↓
Ref Reference (pH 7) 0.48 2.35 -11.88 1 4 0 55 202.213 0 ↓

Analogs

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Popular Name: Folerogenin Folerogenin

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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) 1.74 0.43 -10.02 3 6 0 96 302.282 2 ↓
Hi High (pH 8-9.5) 1.74 1.42 -49.9 2 6 -1 99 301.274 2 ↓
Hi High (pH 8-9.5) 1.74 1.09 -51.12 2 6 -1 99 301.274 2 ↓

Analogs

384061
384061
12410430
12410430
39291564
39291564

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Popular Name: Tropacocaine Tropacocaine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT3A-1-E Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 329 0.50 Binding ≤ 10μM
5HT3B-1-E Serotonin 3b (5-HT3b) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 329 0.50 Binding ≤ 10μM
5HT3C-1-E Serotonin 3c (5-HT3c) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 329 0.50 Binding ≤ 10μM
5HT3D-1-E Serotonin 3d (5-HT3d) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 329 0.50 Binding ≤ 10μM
SC6A3-2-E Dopamine Transporter (cluster #2 Of 3), Eukaryotic Eukaryotes 5180 0.41 Binding ≤ 10μM
SC6A3-2-E Dopamine Transporter (cluster #2 Of 3), Eukaryotic Eukaryotes 5180 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT3A_HUMAN P46098 Serotonin 3a (5-HT3a) Receptor, Human 329 0.50 Binding ≤ 1μM
5HT3B_HUMAN O95264 Serotonin 3b (5-HT3b) Receptor, Human 329 0.50 Binding ≤ 1μM
5HT3C_HUMAN Q8WXA8 Serotonin 3c (5-HT3c) Receptor, Human 329 0.50 Binding ≤ 1μM
5HT3D_HUMAN Q70Z44 Serotonin 3d (5-HT3d) Receptor, Human 329 0.50 Binding ≤ 1μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 3300 0.43 Binding ≤ 10μM
5HT3A_HUMAN P46098 Serotonin 3a (5-HT3a) Receptor, Human 329 0.50 Binding ≤ 10μM
5HT3B_HUMAN O95264 Serotonin 3b (5-HT3b) Receptor, Human 329 0.50 Binding ≤ 10μM
5HT3C_HUMAN Q8WXA8 Serotonin 3c (5-HT3c) Receptor, Human 329 0.50 Binding ≤ 10μM
5HT3D_HUMAN Q70Z44 Serotonin 3d (5-HT3d) Receptor, Human 329 0.50 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) 2.91 2.32 -37.95 1 3 1 31 246.33 3 ↓

Analogs

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Popular Name: (R)-Roemerine (R)-Roemerine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 7700 0.34 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 3400 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 3400 0.36 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 7700 0.34 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) 3.50 9.18 -46.23 1 3 1 23 280.347 0 ↓
Mid Mid (pH 6-8) 3.50 6.83 -7.69 0 3 0 22 279.339 0 ↓

Analogs

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Popular Name: 3,4-Dimethoxybenzoic acid 3,4-Dimethoxybenzoic acid

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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 6830 0.56 Binding ≤ 10μM
CAH12-2-E Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic Eukaryotes 6700 0.56 Binding ≤ 10μM
CAH2-13-E Carbonic Anhydrase II (cluster #13 Of 15), Eukaryotic Eukaryotes 6180 0.56 Binding ≤ 10μM
CAH9-3-E Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic Eukaryotes 8250 0.55 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 6830 0.56 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 6180 0.56 Binding ≤ 10μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 8250 0.55 Binding ≤ 10μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 6700 0.56 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) 1.50 4.26 -48.19 0 4 -1 59 181.167 3 ↓

Analogs

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Popular Name: 1-(2-dimethylaminoethyl)-4-methoxy-phenanthren-3-ol 1-(2-dimethylaminoethyl)-4-metho…

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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 8.79 -48.03 2 3 1 34 296.39 4 ↓

Analogs

33831555
33831555

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Popular Name: Hardwickiic acid Hardwickiic acid

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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) 4.67 10.86 -53.01 0 3 -1 53 315.433 4 ↓
Mid Mid (pH 6-8) 4.67 9.03 -7.28 1 3 0 50 316.441 4 ↓

Analogs

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Popular Name: Aspirin Aspirin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH1-4-E Cyclooxygenase-1 (cluster #4 Of 6), Eukaryotic Eukaryotes 4500 0.58 Binding ≤ 10μM
PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 2530 0.60 Binding ≤ 10μM
ITA2B-2-E Integrin Alpha-IIb (cluster #2 Of 2), Eukaryotic Eukaryotes 5000 0.57 Functional ≤ 10μM
ITB3-2-E Integrin Beta-3 (cluster #2 Of 2), Eukaryotic Eukaryotes 5000 0.57 Functional ≤ 10μM
Z50587-4-O Homo Sapiens (cluster #4 Of 9), Other Other 5000 0.57 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH1_SHEEP P05979 Cyclooxygenase-1, Sheep 300 0.70 Binding ≤ 1μM
PGH1_BOVIN O62664 Cyclooxygenase-1, Bovin 350 0.70 Binding ≤ 1μM
PGH1_SHEEP P05979 Cyclooxygenase-1, Sheep 300 0.70 Binding ≤ 10μM
PGH1_BOVIN O62664 Cyclooxygenase-1, Bovin 350 0.70 Binding ≤ 10μM
PGH2_SHEEP P79208 Cyclooxygenase-2, Sheep 2400 0.61 Binding ≤ 10μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 2400 0.61 Binding ≤ 10μM
Z50587 Z50587 Homo Sapiens 5000 0.57 Functional ≤ 10μM
ITA2B_HUMAN P08514 Integrin Alpha-IIb, Human 5000 0.57 Functional ≤ 10μM
ITB3_HUMAN P05106 Integrin Beta-3, Human 5000 0.57 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) 1.43 6.59 -56.84 0 4 -1 66 179.151 3 ↓

Analogs

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Popular Name: 3,4-Dihydroxybenzoic acid 3,4-Dihydroxybenzoic acid

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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 1080 0.76 Binding ≤ 10μM
CAH12-2-E Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic Eukaryotes 4090 0.69 Binding ≤ 10μM
CAH2-13-E Carbonic Anhydrase II (cluster #13 Of 15), Eukaryotic Eukaryotes 470 0.81 Binding ≤ 10μM
CAH6-8-E Carbonic Anhydrase VI (cluster #8 Of 8), Eukaryotic Eukaryotes 4720 0.68 Binding ≤ 10μM
CAH9-3-E Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic Eukaryotes 4450 0.68 Binding ≤ 10μM
Q2PCB5-2-E Carbonic Anhydrase (cluster #2 Of 2), Eukaryotic Eukaryotes 3210 0.70 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 470 0.81 Binding ≤ 1μM
Q2PCB5_DICLA Q2PCB5 Carbonic Anhydrase, Dicla 3210 0.70 Binding ≤ 10μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 1080 0.76 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 470 0.81 Binding ≤ 10μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 4450 0.68 Binding ≤ 10μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 4720 0.68 Binding ≤ 10μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 4090 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) 0.88 0.14 -48.46 2 4 -1 81 153.113 1 ↓

Analogs

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Popular Name: 2,5-Dihydroxybenzoic acid 2,5-Dihydroxybenzoic acid

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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) 1.37 0.24 -50.82 2 4 -1 81 153.113 1 ↓

Analogs

4482687
4482687

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Popular Name: Caffeic acid Caffeic acid

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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 2380 0.61 Binding ≤ 10μM
CAH12-2-E Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic Eukaryotes 9060 0.54 Binding ≤ 10μM
CAH14-4-E Carbonic Anhydrase XIV (cluster #4 Of 8), Eukaryotic Eukaryotes 8710 0.54 Binding ≤ 10μM
CAH2-13-E Carbonic Anhydrase II (cluster #13 Of 15), Eukaryotic Eukaryotes 1610 0.62 Binding ≤ 10μM
CAH3-1-E Carbonic Anhydrase III (cluster #1 Of 6), Eukaryotic Eukaryotes 10000 0.54 Binding ≤ 10μM
CAH5A-6-E Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic Eukaryotes 6490 0.56 Binding ≤ 10μM
CAH5B-4-E Carbonic Anhydrase VB (cluster #4 Of 9), Eukaryotic Eukaryotes 9080 0.54 Binding ≤ 10μM
CAH6-2-E Carbonic Anhydrase VI (cluster #2 Of 8), Eukaryotic Eukaryotes 7330 0.55 Binding ≤ 10μM
CAH7-2-E Carbonic Anhydrase VII (cluster #2 Of 8), Eukaryotic Eukaryotes 6420 0.56 Binding ≤ 10μM
CAH9-3-E Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic Eukaryotes 7870 0.55 Binding ≤ 10μM
LOX1-1-E Seed Lipoxygenase-1 (cluster #1 Of 3), Eukaryotic Eukaryotes 3000 0.59 Binding ≤ 10μM
O49150-1-E 5-lipoxygenase (cluster #1 Of 2), Eukaryotic Eukaryotes 4000 0.58 Binding ≤ 10μM
PTN1-1-E Protein-tyrosine Phosphatase 1B (cluster #1 Of 4), Eukaryotic Eukaryotes 3060 0.59 Binding ≤ 10μM
Z100766-1-O Radical Scavenging Activity (cluster #1 Of 2), Other Other 2900 0.60 Functional ≤ 10μM
Z50185-2-O Staphylococcus Aureus (cluster #2 Of 4), Other Other 2780 0.60 Functional ≤ 10μM
Z50186-1-O Staphylococcus Epidermidis (cluster #1 Of 2), Other Other 2780 0.60 Functional ≤ 10μM
Z50594-8-O Mus Musculus (cluster #8 Of 9), Other Other 190 0.72 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
O49150_SOLTU O49150 5-lipoxygenase, Soltu 3000 0.59 Binding ≤ 10μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 2380 0.61 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 1610 0.62 Binding ≤ 10μM
CAH3_HUMAN P07451 Carbonic Anhydrase III, Human 10000 0.54 Binding ≤ 10μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 7870 0.55 Binding ≤ 10μM
CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 6490 0.56 Binding ≤ 10μM
CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 9080 0.54 Binding ≤ 10μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 7330 0.55 Binding ≤ 10μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 6420 0.56 Binding ≤ 10μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 9060 0.54 Binding ≤ 10μM
CAH14_HUMAN Q9ULX7 Carbonic Anhydrase XIV, Human 8710 0.54 Binding ≤ 10μM
PTN1_HUMAN P18031 Protein-tyrosine Phosphatase 1B, Human 3060 0.59 Binding ≤ 10μM
LOX1_SOYBN P08170 Seed Lipoxygenase-1, Soybn 3000 0.59 Binding ≤ 10μM
Z50594 Z50594 Mus Musculus 190 0.72 Functional ≤ 10μM
Z100766 Z100766 Radical Scavenging Activity 2800 0.60 Functional ≤ 10μM
Z50185 Z50185 Staphylococcus Aureus 2780 0.60 Functional ≤ 10μM
Z50186 Z50186 Staphylococcus Epidermidis 2780 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) 0.94 1.43 -49.59 2 4 -1 81 179.151 2 ↓

Analogs

43510608
43510608

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Popular Name: (Z)-5-[(1S,2R,4aR,8aR)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-( (Z)-5-[(1S,2R,4aR,8aR)-5-(hydrox…

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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) 3.14 5.33 -54.39 2 4 -1 81 335.464 6 ↓

Analogs

4098855
4098855

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Popular Name: Peganine Peganine

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.04 3.34 -26.34 2 3 1 37 189.238 0 ↓
Ref Reference (pH 7) 1.04 3.34 -26.08 2 3 1 37 189.238 0 ↓
Hi High (pH 8-9.5) 1.04 2.91 -8.05 1 3 0 36 188.23 0 ↓

Analogs

12466871
12466871
12466998
12466998
12503096
12503096
16036549
16036549
44135881
44135881

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Popular Name: Hyoscyamine Hyoscyamine

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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) 1.77 -0.01 -37.55 2 4 1 50 290.383 5 ↓

Analogs

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Popular Name: 3-(2-Dimethylamino-ethyl)-1H-indol-6-ol 3-(2-Dimethylamino-ethyl)-1H-ind…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 7600 0.48 Binding ≤ 10μM
5HT2B-1-E Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 6300 0.49 Binding ≤ 10μM
5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 6800 0.48 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 7600 0.48 Binding ≤ 10μM
5HT2B_HUMAN P41595 Serotonin 2b (5-HT2b) Receptor, Human 6300 0.49 Binding ≤ 10μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 6800 0.48 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) 1.79 4.48 -42.27 3 3 1 40 205.281 3 ↓

Analogs

733
733

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Popular Name: Synephrine Synephrine

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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) 0.43 -0.72 -42.44 4 3 1 57 168.216 3 ↓
Hi High (pH 8-9.5) 0.43 -2.17 -5.01 3 3 0 52 167.208 3 ↓

Analogs

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Popular Name: Hederagenin Hederagenin

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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) 5.55 10.27 -54.71 2 4 -1 81 471.702 2 ↓
Lo Low (pH 4.5-6) 5.55 8.29 -7.67 3 4 0 78 472.71 2 ↓

Analogs

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Popular Name: Quinovic acid Quinovic acid

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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) 5.49 12 -107.45 1 5 -2 100 484.677 2 ↓
Mid Mid (pH 6-8) 5.49 10.31 -48.34 2 5 -1 98 485.685 2 ↓
Lo Low (pH 4.5-6) 5.49 8.55 -6.69 3 5 0 95 486.693 2 ↓

Analogs

1531036
1531036
1531045
1531045
1531046
1531046
1593115
1593115
1845728
1845728

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Popular Name: myristic acid myristic acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TLR2-1-E Toll-like Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 5000 0.46 Functional ≤ 10μM
Z80548-2-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #2 Of 5), Other Other 5000 0.46 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80548 Z80548 THP-1 (Acute Monocytic Leukemia Cells) 5000 0.46 Functional ≤ 10μM
TLR2_HUMAN O60603 Toll-like Receptor 2, Human 5000 0.46 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) 6.05 10.51 -44.91 0 2 -1 40 227.368 12 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Glutaric acid Glutaric acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S22A6-2-E Solute Carrier Family 22 Member 6 (cluster #2 Of 3), Eukaryotic Eukaryotes 6761 0.80 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
S22A6_MOUSE Q8VC69 Solute Carrier Family 22 Member 6, Mouse 6700 0.80 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) -0.15 2.5 -104.02 0 4 -2 80 130.099 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: palmitic acid palmitic acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FABP4-2-E Fatty Acid Binding Protein Adipocyte (cluster #2 Of 3), Eukaryotic Eukaryotes 930 0.47 Binding ≤ 10μM
FABP5-2-E Fatty Acid Binding Protein Epidermal (cluster #2 Of 2), Eukaryotic Eukaryotes 802 0.47 Binding ≤ 10μM
FABPH-3-E Fatty Acid Binding Protein Muscle (cluster #3 Of 3), Eukaryotic Eukaryotes 2600 0.43 Binding ≤ 10μM
FABPI-2-E Fatty Acid Binding Protein Intestinal (cluster #2 Of 3), Eukaryotic Eukaryotes 1700 0.45 Binding ≤ 10μM
TLR2-1-E Toll-like Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 5000 0.41 Functional ≤ 10μM
Z80548-2-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #2 Of 5), Other Other 5000 0.41 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FABP4_HUMAN P15090 Fatty Acid Binding Protein Adipocyte, Human 336 0.50 Binding ≤ 1μM
FABP5_HUMAN Q01469 Fatty Acid Binding Protein Epidermal, Human 802 0.47 Binding ≤ 1μM
FABP4_HUMAN P15090 Fatty Acid Binding Protein Adipocyte, Human 336 0.50 Binding ≤ 10μM
FABP5_HUMAN Q01469 Fatty Acid Binding Protein Epidermal, Human 1200 0.46 Binding ≤ 10μM
FABPI_HUMAN P12104 Fatty Acid Binding Protein Intestinal, Human 1700 0.45 Binding ≤ 10μM
FABPH_HUMAN P05413 Fatty Acid Binding Protein Muscle, Human 2600 0.43 Binding ≤ 10μM
Z80548 Z80548 THP-1 (Acute Monocytic Leukemia Cells) 5000 0.41 Functional ≤ 10μM
TLR2_HUMAN O60603 Toll-like Receptor 2, Human 5000 0.41 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) 7.06 2.36 -44.91 0 2 -1 40 255.422 14 ↓

Analogs

1529229
1529229

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Popular Name: Nonadecanoic acid Nonadecanoic acid

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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) 8.45 14.36 -44.86 0 2 -1 40 297.503 17 ↓
Lo Low (pH 4.5-6) 8.45 13.24 -6.37 1 2 0 37 298.511 17 ↓

Analogs

4262019
4262019
4284502
4284502
5178630
5178630
5178634
5178634
5287109
5287109

Draw Identity 99% 90% 80% 70%

Popular Name: lauric acid lauric acid

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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) 5.04 8.95 -44.96 0 2 -1 40 199.314 10 ↓

Analogs

1531036
1531036
1531045
1531045
1531046
1531046
1593115
1593115
1845728
1845728

Draw Identity 99% 90% 80% 70%

Popular Name: caprylic acid caprylic acid

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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 5.83 -45.04 0 2 -1 40 143.206 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,8aR)-1-Isopropyl-4,7-dimethyl-1,2,3,5,6,8a-hexahydronaphthalene (1S,8aR)-1-Isopropyl-4,7-dimethy…

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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) 5.81 2.72 -0.8 0 0 0 0 204.357 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Pyrocatechol Pyrocatechol

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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 8900 0.88 Binding ≤ 10μM
CAH2-5-E Carbonic Anhydrase II (cluster #5 Of 15), Eukaryotic Eukaryotes 9910 0.88 Binding ≤ 10μM
CAH5B-8-E Carbonic Anhydrase VB (cluster #8 Of 9), Eukaryotic Eukaryotes 4200 0.94 Binding ≤ 10μM
Z50425-21-O Plasmodium Falciparum (cluster #21 Of 22), Other Other 10000 0.88 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 9900 0.88 Binding ≤ 10μM
CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 4200 0.94 Binding ≤ 10μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 8900 0.88 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 10000 0.88 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) 0.99 -0.44 -6.18 2 2 0 40 110.112 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Caffeine Caffeine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 9400 0.50 Binding ≤ 10μM
KCNH2-3-E HERG (cluster #3 Of 5), Eukaryotic Eukaryotes 4898 0.53 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 9400 0.50 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 4897.78819 0.53 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) 0.06 4.9 -11.47 0 6 0 62 194.194 0 ↓

Analogs

4096340
4096340
4095719
4095719

Draw Identity 99% 90% 80% 70%

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

4096945
4096945
4096947
4096947
6484599
6484599

Draw Identity 99% 90% 80% 70%

Popular Name: Taxifolin Taxifolin

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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) 0.71 -3.79 -12.73 5 7 0 127 304.254 1 ↓
Ref Reference (pH 7) 0.71 -4.14 -13.36 5 7 0 127 304.254 1 ↓
Hi High (pH 8-9.5) 0.71 -3.14 -52.96 4 7 -1 130 303.246 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: scutellarein scutellarein

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AMY1-2-E Salivary Alpha-amylase (cluster #2 Of 2), Eukaryotic Eukaryotes 9640 0.33 Binding ≤ 10μM
CP1A1-1-E Cytochrome P450 1A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 1640 0.39 ADME/T ≤ 10μM
CP1B1-1-E Cytochrome P450 1B1 (cluster #1 Of 3), Eukaryotic Eukaryotes 220 0.44 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AMY1_HUMAN P04745 Salivary Alpha-amylase, Human 9640 0.33 Binding ≤ 10μM
CP1A1_HUMAN P04798 Cytochrome P450 1A1, Human 1640 0.39 ADME/T ≤ 10μM
CP1B1_HUMAN Q16678 Cytochrome P450 1B1, Human 220 0.44 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) 2.20 0.17 -23.17 4 6 0 111 286.239 1 ↓
Hi High (pH 8-9.5) 2.20 0.76 -57.58 3 6 -1 114 285.231 1 ↓
Hi High (pH 8-9.5) 2.20 0.98 -57.28 3 6 -1 114 285.231 1 ↓

Analogs

1561069
1561069
2146973
2146973
1785
1785

Draw Identity 99% 90% 80% 70%

Popular Name: Sakuranetin Sakuranetin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA1R-3-E Adenosine A1 Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 8180 0.34 Binding ≤ 10μM
AA3R-3-E Adenosine Receptor A3 (cluster #3 Of 6), Eukaryotic Eukaryotes 3400 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 8180 0.34 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 3400 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) 2.65 3.02 -9.8 2 5 0 76 286.283 2 ↓
Hi High (pH 8-9.5) 2.65 4.02 -51.43 1 5 -1 79 285.275 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Quercetin Quercetin

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

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.68 -2.9 -13.58 5 7 0 131 302.238 1 ↓
Mid Mid (pH 6-8) 1.94 -2.61 -43.8 4 7 -1 134 301.23 1 ↓

Analogs

9212394
9212394

Draw Identity 99% 90% 80% 70%

Popular Name: Pristimerin Pristimerin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 200 0.28 Functional ≤ 10μM
Z80224-2-O MCF7 (Breast Carcinoma Cells) (cluster #2 Of 14), Other Other 400 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 200 0.28 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 400 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) 5.67 12.78 -16.52 1 4 0 64 464.646 2 ↓
Ref Reference (pH 7) 6.18 10.75 -10.5 2 4 0 67 464.646 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Desmethylcaritin Desmethylcaritin

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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) 4.42 2.6 -13.3 4 6 0 111 354.358 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Penduletin Penduletin

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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 2000 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ABCG2_HUMAN Q9UNQ0 ATP-binding Cassette Sub-family G Member 2, Human 1200 0.33 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) 2.77 3.79 -14.2 2 7 0 98 344.319 4 ↓

Analogs

519174
519174
2146973
2146973
4935
4935

Draw Identity 99% 90% 80% 70%

Popular Name: Naringenin Naringenin

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

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.12 0.88 -10.44 3 5 0 87 272.256 1 ↓
Hi High (pH 8-9.5) 2.12 1.87 -51.65 2 5 -1 90 271.248 1 ↓

Analogs

2162335
2162335

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-6,6-Dimethylbicyclo[3.1.1]hept-2-ene-2-ethanol (1R)-6,6-Dimethylbicyclo[3.1.1]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) 2.57 -0.72 -2.39 1 1 0 20 166.264 2 ↓

Analogs

4081458
4081458
4081461
4081461
4831196
4831196
4831197
4831197
4831198
4831198

Draw Identity 99% 90% 80% 70%

Popular Name: Lupeol Lupeol

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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) 8.29 12.28 -1.03 1 1 0 20 426.729 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

Draw Identity 99% 90% 80% 70%

Popular Name: Kaempferol Kaempferol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NANH-1-B Sialidase (cluster #1 Of 1), Bacterial Bacteria 8000 0.34 Binding ≤ 10μM
ABCG2-1-E ATP-binding Cassette Sub-family G Member 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 6200 0.35 Binding ≤ 10μM
AHR-1-E Aryl Hydrocarbon Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 28 0.50 Binding ≤ 10μM
ALDR-1-E Aldose Reductase (cluster #1 Of 5), Eukaryotic Eukaryotes 1330 0.39 Binding ≤ 10μM
CP1B1-1-E Cytochrome P450 1B1 (cluster #1 Of 1), Eukaryotic Eukaryotes 47 0.49 Binding ≤ 10μM
DHB1-1-E Estradiol 17-beta-dehydrogenase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1050 0.40 Binding ≤ 10μM
DHB2-1-E Estradiol 17-beta-dehydrogenase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 360 0.43 Binding ≤ 10μM
GSK3A-1-E Glycogen Synthase Kinase-3 Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 3500 0.36 Binding ≤ 10μM
GSK3B-7-E Glycogen Synthase Kinase-3 Beta (cluster #7 Of 7), Eukaryotic Eukaryotes 3500 0.36 Binding ≤ 10μM
LOX15-1-E Arachidonate 15-lipoxygenase (cluster #1 Of 5), Eukaryotic Eukaryotes 2200 0.38 Binding ≤ 10μM
LOX5-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic Eukaryotes 2700 0.37 Binding ≤ 10μM
MDR3-1-E P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 6700 0.34 Binding ≤ 10μM
MRP1-1-E Multidrug Resistance-associated Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2400 0.37 Binding ≤ 10μM
NOX4-1-E NADPH Oxidase 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 1200 0.39 Binding ≤ 10μM
Q965D6-1-E 3-oxoacyl-acyl-carrier Protein Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 4000 0.36 Binding ≤ 10μM
XDH-2-E Xanthine Dehydrogenase (cluster #2 Of 2), Eukaryotic Eukaryotes 1060 0.40 Binding ≤ 10μM
ANDR-1-E Androgen Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 9700 0.33 Functional ≤ 10μM
CP1A1-1-E Cytochrome P450 1A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 750 0.41 ADME/T ≤ 10μM
CP1A2-1-E Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 716 0.41 ADME/T ≤ 10μM
CP1B1-1-E Cytochrome P450 1B1 (cluster #1 Of 3), Eukaryotic Eukaryotes 43 0.49 ADME/T ≤ 10μM
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 6000 0.35 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AHR_HUMAN P35869 Aryl Hydrocarbon Receptor, Human 28 0.50 Binding ≤ 1μM
CP1B1_HUMAN Q16678 Cytochrome P450 1B1, Human 47 0.49 Binding ≤ 1μM
DHB2_HUMAN P37059 Estradiol 17-beta-dehydrogenase 2, Human 360 0.43 Binding ≤ 1μM
Q965D6_PLAFA Q965D6 3-oxoacyl-acyl-carrier Protein Reductase, Plafa 4000 0.36 Binding ≤ 10μM
ALDR_RAT P07943 Aldose Reductase, Rat 1330 0.39 Binding ≤ 10μM
LOX15_RABIT P12530 Arachidonate 15-lipoxygenase, Rabit 2200 0.38 Binding ≤ 10μM
LOX5_HUMAN P09917 Arachidonate 5-lipoxygenase, Human 2700 0.37 Binding ≤ 10μM
AHR_HUMAN P35869 Aryl Hydrocarbon Receptor, Human 28 0.50 Binding ≤ 10μM
ABCG2_HUMAN Q9UNQ0 ATP-binding Cassette Sub-family G Member 2, Human 4700 0.36 Binding ≤ 10μM
CP1B1_HUMAN Q16678 Cytochrome P450 1B1, Human 47 0.49 Binding ≤ 10μM
DHB1_HUMAN P14061 Estradiol 17-beta-dehydrogenase 1, Human 1050 0.40 Binding ≤ 10μM
DHB2_HUMAN P37059 Estradiol 17-beta-dehydrogenase 2, Human 360 0.43 Binding ≤ 10μM
GSK3A_HUMAN P49840 Glycogen Synthase Kinase-3 Alpha, Human 3500 0.36 Binding ≤ 10μM
GSK3B_HUMAN P49841 Glycogen Synthase Kinase-3 Beta, Human 3500 0.36 Binding ≤ 10μM
MRP1_HUMAN P33527 Multidrug Resistance-associated Protein 1, Human 2400 0.37 Binding ≤ 10μM
NOX4_HUMAN Q9NPH5 NADPH Oxidase 4, Human 1200 0.39 Binding ≤ 10μM
MDR3_MOUSE P21447 P-glycoprotein 3, Mouse 6700 0.34 Binding ≤ 10μM
NANH_CLOPE P10481 Sialidase, Clope 8000 0.34 Binding ≤ 10μM
XDH_HUMAN P47989 Xanthine Dehydrogenase, Human 1060 0.40 Binding ≤ 10μM
ANDR_HUMAN P10275 Androgen Receptor, Human 9700 0.33 Functional ≤ 10μM
CP1A1_HUMAN P04798 Cytochrome P450 1A1, Human 632 0.41 ADME/T ≤ 10μM
CP1A2_HUMAN P05177 Cytochrome P450 1A2, Human 716 0.41 ADME/T ≤ 10μM
CP1B1_HUMAN Q16678 Cytochrome P450 1B1, Human 43 0.49 ADME/T ≤ 10μM
CP2C9_HUMAN P11712 Cytochrome P450 2C9, Human 6000 0.35 ADME/T ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.17 -0.82 -11.52 4 6 0 111 286.239 1 ↓
Mid Mid (pH 6-8) 2.43 -0.55 -41.88 3 6 -1 114 285.231 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Methyl 3,4-dihydroxybenzoate Methyl 3,4-dihydroxybenzoate

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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) 1.14 0.24 -9.28 2 4 0 67 168.148 2 ↓

Analogs

13298263
13298263
13298264
13298264
16991692
16991692
3978351
3978351
3978350
3978350

Draw Identity 99% 90% 80% 70%

Popular Name: Friedelin Friedelin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NR1H4-2-E Bile Acid Receptor FXR (cluster #2 Of 2), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NR1H4_HUMAN Q96RI1 Bile Acid Receptor FXR, Human 0.1 0.45 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) 7.85 14.3 -3.64 0 1 0 17 426.729 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: fraxetin fraxetin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80901-2-O HaCaT (Keratinocytes) (cluster #2 Of 2), Other Other 2800 0.52 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80901 Z80901 HaCaT (Keratinocytes) 2800 0.52 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.27 1.35 -14.8 2 5 0 80 208.169 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ombuin ombuin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
XDH-2-E Xanthine Dehydrogenase (cluster #2 Of 2), Eukaryotic Eukaryotes 7700 0.30 Binding ≤ 10μM
Z80418-2-O RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #2 Of 9), Other Other 2230 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
XDH_HUMAN P47989 Xanthine Dehydrogenase, Human 7700 0.30 Binding ≤ 10μM
Z80418 Z80418 RAW264.7 (Monocytic-macrophage Leukemia Cells) 2230 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) 2.53 -2.24 -14.57 3 7 0 109 330.292 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Phaseollidin Phaseollidin

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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 2010 0.33 Binding ≤ 10μM
Z80088-3-O CHO (Ovarian Cells) (cluster #3 Of 3), Other Other 7600 0.30 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NANH_CLOPE P10481 Sialidase, Clope 1780 0.34 Binding ≤ 10μM
Z80088 Z80088 CHO (Ovarian Cells) 4000 0.31 ADME/T ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.47 -2.43 -7.81 2 4 0 58 324.376 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Farnisin Farnisin

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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) 2.57 2.62 -12.14 2 5 0 80 284.267 2 ↓

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 ↓

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