UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: Nialamide Nialamide

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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) 0.38 3.48 -12.83 3 6 0 83 298.346 7 ↓

Analogs

3977787
3977787
8674071
8674071
3871476
3871476

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Popular Name: ALOIN ALOIN

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.08 -7.71 -16.88 7 10 0 177 434.397 4 ↓
Hi High (pH 8-9.5) -0.08 -6.72 -63.06 6 10 -1 180 433.389 4 ↓
Hi High (pH 8-9.5) -0.08 -6.72 -66.89 6 10 -1 180 433.389 4 ↓

Analogs

8674071
8674071
3871476
3871476
3977786
3977786

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Popular Name: ALOIN ALOIN

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.08 -7.71 -16.35 7 10 0 177 434.397 4 ↓
Hi High (pH 8-9.5) -0.08 -6.71 -64.23 6 10 -1 180 433.389 4 ↓
Hi High (pH 8-9.5) -0.08 -6.71 -64.86 6 10 -1 180 433.389 4 ↓

Analogs

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Popular Name: Chlorpyrifos Chlorpyrifos

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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) 5.16 8.32 -14.54 0 4 0 41 350.591 6 ↓

Analogs

21299910
21299910
607702
607702

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Popular Name: CYPERMETHRIN CYPERMETHRIN

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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) 6.39 14.13 -8.57 0 4 0 59 416.304 7 ↓

Analogs

21299910
21299910
607702
607702

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Popular Name: CYPERMETHRIN CYPERMETHRIN

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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) 6.39 14.2 -9.47 0 4 0 59 416.304 7 ↓

Analogs

21299910
21299910
607702
607702

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Popular Name: CYPERMETHRIN CYPERMETHRIN

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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) 6.39 14.19 -8.81 0 4 0 59 416.304 7 ↓

Analogs

21299910
21299910
607702
607702

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Popular Name: CYPERMETHRIN CYPERMETHRIN

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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) 6.39 14.12 -8.18 0 4 0 59 416.304 7 ↓

Analogs

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Popular Name: Fenthion Fenthion

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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) 3.86 9.46 -14.45 0 3 0 28 278.335 5 ↓

Analogs

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Popular Name: Picotamide Picotamide

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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) 1.18 5.75 -16.89 2 7 0 93 376.416 7 ↓

Analogs

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Popular Name: Propoxur Propoxur

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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) 1.67 3.88 -11.25 1 4 0 48 209.245 4 ↓

Analogs

3798074
3798074

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Popular Name: ACADESINE ACADESINE

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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) -2.50 -8.42 -19.65 7 9 0 157 258.234 3 ↓

Analogs

4877289
4877289
4877291
4877291
4877292
4877292
4877294
4877294
11616871
11616871

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Popular Name: Acadesine Acadesine

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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) -2.50 -8.5 -13.37 7 9 0 157 258.234 3 ↓

Analogs

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Popular Name: ACETAMINOSALOL ACETAMINOSALOL

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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) 3.05 5.62 -15.26 2 5 0 76 271.272 4 ↓
Hi High (pH 8-9.5) 3.05 6.63 -58.56 1 5 -1 78 270.264 4 ↓

Analogs

8035017
8035017
11638641
11638641
36294576
36294576
43587537
43587537
4538772
4538772

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Popular Name: ADELMIDROL ADELMIDROL

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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) 0.33 -2.28 -18.29 4 6 0 99 274.361 12 ↓

Analogs

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Popular Name: Allylthiourea Allylthiourea

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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) 0.56 1.3 -11.42 3 2 0 38 116.189 3 ↓

Analogs

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Popular Name: 2-Aminothiazole 2-Aminothiazole

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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 0.61 -5.02 2 2 0 39 100.146 0 ↓
Lo Low (pH 4.5-6) 0.48 1.12 -27.14 3 2 1 40 101.154 0 ↓

Analogs

43920001
43920001
43920003
43920003
338293
338293

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Popular Name: Artemisinin Artemisinin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-1-O Plasmodium Falciparum (cluster #1 Of 22), Other Other 7 0.57 Functional ≤ 10μM
Z50425-1-O Plasmodium Falciparum (cluster #1 Of 22), Other Other 8 0.57 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 6.4 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) 3.32 -0.99 -12.65 0 5 0 54 282.336 0 ↓

Analogs

8214363
8214363
14263142
14263142

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Popular Name: ARTEMOTIL ARTEMOTIL

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-1-O Plasmodium Falciparum (cluster #1 Of 22), Other Other 4 0.53 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 1.4 0.56 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) 3.77 -2.15 -5.89 0 5 0 46 312.406 2 ↓

Analogs

14263142
14263142
8214360
8214360

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Popular Name: ARTEMOTIL ARTEMOTIL

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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) 3.77 -1.25 -5.5 0 5 0 46 312.406 2 ↓

Analogs

15449187
15449187

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Popular Name: ARTENIMOL ARTENIMOL

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-1-O Plasmodium Falciparum (cluster #1 Of 22), Other Other 56 0.51 Functional ≤ 10μM
Z50426-3-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #3 Of 9), Other Other 6 0.58 Functional ≤ 10μM
Z50436-3-O Filobasidiella Neoformans (cluster #3 Of 3), Other Other 280 0.46 Functional ≤ 10μM
Z50442-2-O Candida Albicans (cluster #2 Of 4), Other Other 880 0.42 Functional ≤ 10μM
Z80156-3-O HL-60 (Promyeloblast Leukemia Cells) (cluster #3 Of 12), Other Other 2900 0.39 Functional ≤ 10μM
Z80482-1-O SK-MEL-2 (Melanoma Cells) (cluster #1 Of 4), Other Other 750 0.43 Functional ≤ 10μM
Z80493-2-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #2 Of 6), Other Other 850 0.42 Functional ≤ 10μM
Z80600-2-O XF498 (Glioma Cells) (cluster #2 Of 2), Other Other 540 0.44 Functional ≤ 10μM
Z80682-6-O A549 (Lung Carcinoma Cells) (cluster #6 Of 11), Other Other 630 0.43 Functional ≤ 10μM
Z81057-2-O HUVEC (Umbilical Vein Endothelial Cells) (cluster #2 Of 4), Other Other 8910 0.35 Functional ≤ 10μM
Z81072-2-O Jurkat (Acute Leukemic T-cells) (cluster #2 Of 10), Other Other 650 0.43 Functional ≤ 10μM
Z81335-2-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 460 0.44 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 630 0.43 Functional ≤ 10μM
Z50442 Z50442 Candida Albicans 880 0.42 Functional ≤ 10μM
Z50436 Z50436 Filobasidiella Neoformans 280 0.46 Functional ≤ 10μM
Z81335 Z81335 HCT-15 (Colon Adenocarcinoma Cells) 460 0.44 Functional ≤ 10μM
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 1560 0.41 Functional ≤ 10μM
Z81057 Z81057 HUVEC (Umbilical Vein Endothelial Cells) 8910 0.35 Functional ≤ 10μM
Z81072 Z81072 Jurkat (Acute Leukemic T-cells) 650 0.43 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 0.3 0.67 Functional ≤ 10μM
Z50426 Z50426 Plasmodium Falciparum (isolate K1 / Thailand) 0.49 0.65 Functional ≤ 10μM
Z80482 Z80482 SK-MEL-2 (Melanoma Cells) 750 0.43 Functional ≤ 10μM
Z80493 Z80493 SK-OV-3 (Ovarian Carcinoma Cells) 850 0.42 Functional ≤ 10μM
Z80600 Z80600 XF498 (Glioma Cells) 540 0.44 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.78 3.66 -6.09 1 5 0 57 284.352 0 ↓

Analogs

15449189
15449189

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Popular Name: Artenimol Artenimol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-1-O Plasmodium Falciparum (cluster #1 Of 22), Other Other 56 0.51 Functional ≤ 10μM
Z50426-3-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #3 Of 9), Other Other 6 0.58 Functional ≤ 10μM
Z50436-3-O Filobasidiella Neoformans (cluster #3 Of 3), Other Other 280 0.46 Functional ≤ 10μM
Z50442-2-O Candida Albicans (cluster #2 Of 4), Other Other 880 0.42 Functional ≤ 10μM
Z80156-3-O HL-60 (Promyeloblast Leukemia Cells) (cluster #3 Of 12), Other Other 2900 0.39 Functional ≤ 10μM
Z80482-1-O SK-MEL-2 (Melanoma Cells) (cluster #1 Of 4), Other Other 750 0.43 Functional ≤ 10μM
Z80493-2-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #2 Of 6), Other Other 850 0.42 Functional ≤ 10μM
Z80600-2-O XF498 (Glioma Cells) (cluster #2 Of 2), Other Other 540 0.44 Functional ≤ 10μM
Z80682-6-O A549 (Lung Carcinoma Cells) (cluster #6 Of 11), Other Other 630 0.43 Functional ≤ 10μM
Z81057-2-O HUVEC (Umbilical Vein Endothelial Cells) (cluster #2 Of 4), Other Other 8910 0.35 Functional ≤ 10μM
Z81072-2-O Jurkat (Acute Leukemic T-cells) (cluster #2 Of 10), Other Other 650 0.43 Functional ≤ 10μM
Z81335-2-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 460 0.44 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 630 0.43 Functional ≤ 10μM
Z50442 Z50442 Candida Albicans 880 0.42 Functional ≤ 10μM
Z50436 Z50436 Filobasidiella Neoformans 280 0.46 Functional ≤ 10μM
Z81335 Z81335 HCT-15 (Colon Adenocarcinoma Cells) 460 0.44 Functional ≤ 10μM
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 1560 0.41 Functional ≤ 10μM
Z81057 Z81057 HUVEC (Umbilical Vein Endothelial Cells) 8910 0.35 Functional ≤ 10μM
Z81072 Z81072 Jurkat (Acute Leukemic T-cells) 650 0.43 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 0.3 0.67 Functional ≤ 10μM
Z50426 Z50426 Plasmodium Falciparum (isolate K1 / Thailand) 0.49 0.65 Functional ≤ 10μM
Z80482 Z80482 SK-MEL-2 (Melanoma Cells) 750 0.43 Functional ≤ 10μM
Z80493 Z80493 SK-OV-3 (Ovarian Carcinoma Cells) 850 0.42 Functional ≤ 10μM
Z80600 Z80600 XF498 (Glioma Cells) 540 0.44 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.78 3.29 -6.48 1 5 0 57 284.352 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Benzyl isothiocyanate Benzyl isothiocyanate

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRPA1-4-E Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #4 Of 5), Eukaryotic Eukaryotes 319 0.91 Binding ≤ 10μM
Z80712-4-O T47D (Breast Carcinoma Cells) (cluster #4 Of 7), Other Other 7400 0.72 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 319 0.91 Binding ≤ 1μM
TRPA1_HUMAN O75762 Transient Receptor Potential Cation Channel Subfamily A Member 1, Human 319 0.91 Binding ≤ 10μM
Z80712 Z80712 T47D (Breast Carcinoma Cells) 7400 0.72 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) 3.01 4.91 -2.94 0 1 0 12 149.218 2 ↓
Mid Mid (pH 6-8) 3.01 5.47 -29.74 1 1 1 14 150.226 2 ↓

Analogs

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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

2143290
2143290
2143292
2143292
4800575
4800575
4800576
4800576
5820919
5820919

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Popular Name: Bornyl acetate Bornyl acetate

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.05 3.3 -4.81 0 2 0 26 196.29 2 ↓

Analogs

4800575
4800575
4800576
4800576

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Popular Name: Bornyl acetate Bornyl acetate

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.05 3.24 -4.98 0 2 0 26 196.29 2 ↓

Analogs

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Popular Name: Broxyquinoline Broxyquinoline

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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) 3.48 3.28 -5.93 1 2 0 33 302.953 0 ↓
Mid Mid (pH 6-8) 3.48 4.05 -40.83 0 2 -1 36 301.945 0 ↓

Analogs

39899474
39899474
39899475
39899475

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Popular Name: Citiolone Citiolone

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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) -0.02 1.29 -16.17 1 3 0 46 159.21 1 ↓

Analogs

39899474
39899474
39899475
39899475

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Popular Name: Citiolone Citiolone

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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) -0.02 1.29 -16.16 1 3 0 46 159.21 1 ↓

Analogs

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Popular Name: CLOFOCTOL CLOFOCTOL

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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) 8.20 10.96 -4.05 1 1 0 20 365.344 5 ↓

Analogs

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Popular Name: CRESOTAMIDE CRESOTAMIDE

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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) 1.44 -2.3 -10.47 3 3 0 63 151.165 1 ↓

Analogs

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Popular Name: DECIMEMIDE DECIMEMIDE

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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) 4.86 0.16 -11.19 2 5 0 70 337.46 13 ↓

Analogs

4212915
4212915

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Popular Name: DICHLORISONE ACETATE DICHLORISONE ACETATE

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.83 1.43 -12.44 1 5 0 80 455.378 4 ↓

Analogs

4212915
4212915

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Popular Name: DICHLORISONE ACETATE DICHLORISONE ACETATE

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.83 1.52 -12.62 1 5 0 80 455.378 4 ↓

Analogs

3875514
3875514
3875515
3875515

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Popular Name: DICHLORISONE ACETATE DICHLORISONE ACETATE

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.83 9.39 -14 1 5 0 81 455.378 4 ↓

Analogs

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Popular Name: DICHLORISONE ACETATE DICHLORISONE ACETATE

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.83 9.4 -13.54 1 5 0 81 455.378 4 ↓

Analogs

26516460
26516460
34939306
34939306
34939334
34939334

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Popular Name: Edaravone Edaravone

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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) 1.33 4.95 -14.59 1 3 0 38 174.203 1 ↓
Ref Reference (pH 7) 1.78 5.2 -11.06 0 3 0 33 174.203 1 ↓
Mid Mid (pH 6-8) 1.79 3.03 -7.71 1 3 0 38 174.203 1 ↓

Analogs

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Popular Name: ELLAGIC ACID ELLAGIC ACID

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

Physical Representations

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

Analogs

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Popular Name: Ethaverine hydrochloride Ethaverine hydrochloride

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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) 5.02 11.11 -11.96 0 5 0 50 395.499 10 ↓
Lo Low (pH 4.5-6) 5.02 11.29 -41.15 1 5 1 51 396.507 10 ↓

Analogs

608379
608379

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Popular Name: Fipexide Hydrochloride Fipexide Hydrochloride

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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) 3.20 7.74 -15.82 0 6 0 51 388.851 5 ↓

Analogs

12409058
12409058

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Popular Name: 5-Hydroxy-2-adamantanone 5-Hydroxy-2-adamantanone

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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 2.39 -5.27 1 2 0 37 166.22 0 ↓

Analogs

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Popular Name: Irsogladine maleate Irsogladine maleate

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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) 2.31 7.44 -6.92 4 5 0 91 256.096 1 ↓

Analogs

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Popular Name: ISAXONINE ISAXONINE

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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) 1.07 4.68 -5.6 1 3 0 38 137.186 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Khellin Khellin

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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) 2.29 6.27 -12.84 0 5 0 62 260.245 2 ↓

Analogs

1238584
1238584

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Popular Name: 3-Methyl-1-pentyn-3-ol 3-Methyl-1-pentyn-3-ol

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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) 1.15 1.44 -3.1 1 1 0 20 98.145 1 ↓

Analogs

1238583
1238583

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Popular Name: 3-Methyl-1-pentyn-3-ol 3-Methyl-1-pentyn-3-ol

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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) 1.15 1.4 -3.15 1 1 0 20 98.145 1 ↓

Analogs

34334111
34334111

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Popular Name: m-Tolyl acetate m-Tolyl acetate

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.91 6.38 -7.6 0 2 0 26 150.177 2 ↓

Analogs

4087599
4087599
39565202
39565202
39565203
39565203

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Popular Name: METHOPRENE (S) METHOPRENE (S)

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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) 5.36 11.37 -5.54 0 3 0 36 310.478 11 ↓

Analogs

43772721
43772721
43772723
43772723
43772724
43772724
43772726
43772726
43772732
43772732

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Popular Name: MEVASTATIN MEVASTATIN

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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) 4.11 10.9 -13.8 1 5 0 73 390.52 7 ↓

Analogs

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Popular Name: MEVASTATIN MEVASTATIN

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HMDH-1-E HMG-CoA Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 28 0.38 Binding ≤ 10μM
HMDH-1-E HMG-CoA Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 40 0.37 Binding ≤ 10μM
Z50597-11-O Rattus Norvegicus (cluster #11 Of 12), Other Other 30 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HMDH_HUMAN P04035 HMG-CoA Reductase, Human 28.4 0.38 Binding ≤ 1μM
HMDH_RAT P51639 HMG-CoA Reductase, Rat 1 0.45 Binding ≤ 1μM
HMDH_RAT P51639 HMG-CoA Reductase, Rat 1 0.45 Binding ≤ 10μM
HMDH_HUMAN P04035 HMG-CoA Reductase, Human 28.4 0.38 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 30 0.38 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.11 10.68 -12.93 1 5 0 73 390.52 7 ↓

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