UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (E)-N-Hydroxy-3-(4-(((2-(2-methyl-1H-indol-3-yl)ethyl)amino)methyl)phenyl)acrylamide (E)-N-Hydroxy-3-(4-(((2-(2-methy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HDA10-1-E Histone Deacetylase 10 (cluster #1 Of 3), Eukaryotic Eukaryotes 31 0.40 Binding ≤ 10μM
HDA11-1-E Histone Deacetylase 11 (cluster #1 Of 3), Eukaryotic Eukaryotes 4 0.45 Binding ≤ 10μM
HDAC1-2-E Histone Deacetylase 1 (cluster #2 Of 4), Eukaryotic Eukaryotes 7 0.44 Binding ≤ 10μM
HDAC2-1-E Histone Deacetylase 2 (cluster #1 Of 4), Eukaryotic Eukaryotes 2 0.47 Binding ≤ 10μM
HDAC3-1-E Histone Deacetylase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 2 0.47 Binding ≤ 10μM
HDAC4-1-E Histone Deacetylase 4 (cluster #1 Of 3), Eukaryotic Eukaryotes 550 0.34 Binding ≤ 10μM
HDAC5-1-E Histone Deacetylase 5 (cluster #1 Of 3), Eukaryotic Eukaryotes 80 0.38 Binding ≤ 10μM
HDAC6-1-E Histone Deacetylase 6 (cluster #1 Of 3), Eukaryotic Eukaryotes 2 0.47 Binding ≤ 10μM
HDAC7-1-E Histone Deacetylase 7 (cluster #1 Of 3), Eukaryotic Eukaryotes 4550 0.29 Binding ≤ 10μM
HDAC8-1-E Histone Deacetylase 8 (cluster #1 Of 4), Eukaryotic Eukaryotes 22 0.41 Binding ≤ 10μM
HDAC9-1-E Histone Deacetylase 9 (cluster #1 Of 3), Eukaryotic Eukaryotes 3200 0.30 Binding ≤ 10μM
Q9XYC7-1-E Histone Deacetylase (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.47 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 21 0.41 Functional ≤ 10μM
Z80390-3-O PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other Other 24 0.41 Functional ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 48 0.39 Functional ≤ 10μM
Z81034-6-O A2780 (Ovarian Carcinoma Cells) (cluster #6 Of 10), Other Other 35 0.40 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q9XYC7_PLAFA Q9XYC7 Histone Deacetylase, Plafa 1.8 0.47 Binding ≤ 1μM
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 1 0.48 Binding ≤ 1μM
HDA10_HUMAN Q969S8 Histone Deacetylase 10, Human 31 0.40 Binding ≤ 1μM
HDA11_HUMAN Q96DB2 Histone Deacetylase 11, Human 3.5 0.46 Binding ≤ 1μM
HDAC2_HUMAN Q92769 Histone Deacetylase 2, Human 0.65 0.49 Binding ≤ 1μM
HDAC3_HUMAN O15379 Histone Deacetylase 3, Human 1.1 0.48 Binding ≤ 1μM
HDAC4_HUMAN P56524 Histone Deacetylase 4, Human 0.6 0.50 Binding ≤ 1μM
HDAC5_HUMAN Q9UQL6 Histone Deacetylase 5, Human 0.7 0.49 Binding ≤ 1μM
HDAC6_HUMAN Q9UBN7 Histone Deacetylase 6, Human 0.7 0.49 Binding ≤ 1μM
HDAC7_HUMAN Q8WUI4 Histone Deacetylase 7, Human 2.3 0.47 Binding ≤ 1μM
HDAC8_HUMAN Q9BY41 Histone Deacetylase 8, Human 105 0.38 Binding ≤ 1μM
HDAC9_HUMAN Q9UKV0 Histone Deacetylase 9, Human 1.2 0.48 Binding ≤ 1μM
Q9XYC7_PLAFA Q9XYC7 Histone Deacetylase, Plafa 1.8 0.47 Binding ≤ 10μM
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 1 0.48 Binding ≤ 10μM
HDA10_HUMAN Q969S8 Histone Deacetylase 10, Human 31 0.40 Binding ≤ 10μM
HDA11_HUMAN Q96DB2 Histone Deacetylase 11, Human 3.5 0.46 Binding ≤ 10μM
HDAC2_HUMAN Q92769 Histone Deacetylase 2, Human 0.65 0.49 Binding ≤ 10μM
HDAC3_HUMAN O15379 Histone Deacetylase 3, Human 1.1 0.48 Binding ≤ 10μM
HDAC4_HUMAN P56524 Histone Deacetylase 4, Human 0.6 0.50 Binding ≤ 10μM
HDAC5_HUMAN Q9UQL6 Histone Deacetylase 5, Human 0.7 0.49 Binding ≤ 10μM
HDAC6_HUMAN Q9UBN7 Histone Deacetylase 6, Human 0.7 0.49 Binding ≤ 10μM
HDAC7_HUMAN Q8WUI4 Histone Deacetylase 7, Human 2.3 0.47 Binding ≤ 10μM
HDAC8_HUMAN Q9BY41 Histone Deacetylase 8, Human 105 0.38 Binding ≤ 10μM
HDAC9_HUMAN Q9UKV0 Histone Deacetylase 9, Human 1.2 0.48 Binding ≤ 10μM
Z81034 Z81034 A2780 (Ovarian Carcinoma Cells) 35 0.40 Functional ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 48 0.39 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 24 0.41 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 21 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) 3.19 6.33 -22.79 4 5 0 77 349.434 7 ↓
Ref Reference (pH 7) 3.37 5.51 -52.21 5 5 1 85 350.442 7 ↓
Hi High (pH 8-9.5) 3.19 7.58 -62.39 3 5 -1 80 348.426 7 ↓

Analogs

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Popular Name: ONX-0912 ONX-0912

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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) -0.59 3.85 -14.84 3 11 0 148 532.619 14 ↓

Analogs

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Popular Name: PF-04971729 PF-04971729

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC5A1-1-E Sodium/glucose Cotransporter 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 1960 0.27 Binding ≤ 10μM
SC5A2-1-E Sodium/glucose Cotransporter 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.42 Binding ≤ 10μM
SC5A4-1-E Low Affinity Sodium-glucose Cotransporter (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.42 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 2 0.41 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC5A4_HUMAN Q9NY91 Low Affinity Sodium-glucose Cotransporter, Human 0.877 0.42 Binding ≤ 1μM
SC5A2_RAT P53792 Sodium/glucose Cotransporter 2, Rat 1.15 0.42 Binding ≤ 1μM
SC5A4_HUMAN Q9NY91 Low Affinity Sodium-glucose Cotransporter, Human 0.877 0.42 Binding ≤ 10μM
SC5A1_HUMAN P13866 Sodium/glucose Cotransporter 1, Human 1960 0.27 Binding ≤ 10μM
SC5A2_RAT P53792 Sodium/glucose Cotransporter 2, Rat 1.15 0.42 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 1.8 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) 2.35 -1.04 -11.37 4 7 0 109 436.888 6 ↓

Analogs

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Popular Name: Baricitinib Baricitinib

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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) -0.24 4.92 -35.29 1 9 0 121 371.426 5 ↓

Analogs

3964523
3964523

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Popular Name: Saxagliptin Saxagliptin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DPP4-2-E Dipeptidyl Peptidase IV (cluster #2 Of 3), Eukaryotic Eukaryotes 3 0.52 Binding ≤ 10μM
DPP8-1-E Dipeptidyl Peptidase VIII (cluster #1 Of 2), Eukaryotic Eukaryotes 240 0.40 Binding ≤ 10μM
DPP9-1-E Dipeptidyl Peptidase IX (cluster #1 Of 2), Eukaryotic Eukaryotes 71 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 0.6 0.56 Binding ≤ 1μM
DPP9_HUMAN Q86TI2 Dipeptidyl Peptidase IX, Human 100 0.43 Binding ≤ 1μM
DPP8_HUMAN Q6V1X1 Dipeptidyl Peptidase VIII, Human 130 0.42 Binding ≤ 1μM
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 0.6 0.56 Binding ≤ 10μM
DPP9_HUMAN Q86TI2 Dipeptidyl Peptidase IX, Human 100 0.43 Binding ≤ 10μM
DPP8_HUMAN Q6V1X1 Dipeptidyl Peptidase VIII, Human 130 0.42 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) 0.84 2.91 -12.9 3 5 0 90 315.417 2 ↓

Analogs

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Popular Name: Ibrutinib Ibrutinib

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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) 3.51 11.6 -12.09 2 8 0 99 440.507 5 ↓

Analogs

35793633
35793633

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Popular Name: USAN) USAN)

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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) 2.93 6.29 -13.9 2 6 0 106 389.333 6 ↓
Ref Reference (pH 7) 3.12 4.24 -13.8 2 6 0 110 389.333 6 ↓

Analogs

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Popular Name: 4-(3-(4-Cyano-3-(trifluoromethyl)phenyl)-5,5-dimethyl-4-oxo-2-thioxoimidazolidin-1-yl)-2-fluoro-N-methylbenzamide 4-(3-(4-Cyano-3-(trifluoromethyl…

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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) 4.03 11.17 -21.58 1 6 0 76 464.444 4 ↓

Analogs

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Popular Name: ium ium

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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) 2.42 15.64 -27.12 0 1 1 4 290.515 13 ↓

Analogs

8214651
8214651
60255944
60255944

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Popular Name: 1,1,1,2,3,3,3-Heptafluoropropane 1,1,1,2,3,3,3-Heptafluoropropane

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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) 2.45 5.65 -3.2 0 0 0 0 170.027 2 ↓

Analogs

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Popular Name: ASP-1941 ASP-1941

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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) 2.86 1.17 -11.77 4 5 0 90 404.459 4 ↓

Analogs

4654793
4654793
27646542
27646542
27646548
27646548
33938184
33938184
38791645
38791645

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Popular Name: Calcipotriol Calcipotriol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
VDR-1-E Vitamin D Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
Z50587-5-O Homo Sapiens (cluster #5 Of 9), Other Other 32 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
VDR_HUMAN P11473 Vitamin D Receptor, Human 0.31 0.44 Binding ≤ 1μM
VDR_HUMAN P11473 Vitamin D Receptor, Human 0.31 0.44 Binding ≤ 10μM
Z50587 Z50587 Homo Sapiens 32 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) 4.59 7.65 -4.99 3 3 0 61 412.614 5 ↓

Analogs

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Popular Name: 223419-20-3; D10197; Profluthrin (JAN) 223419-20-3; D10197; Profluthrin…

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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) 5.15 11.67 -5.05 0 2 0 26 330.321 5 ↓

Analogs

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Popular Name: 223419-20-3; D10197; Profluthrin (JAN) 223419-20-3; D10197; Profluthrin…

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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) 5.15 11.69 -4.55 0 2 0 26 330.321 5 ↓

Analogs

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Popular Name: 223419-20-3; D10197; Profluthrin (JAN) 223419-20-3; D10197; Profluthrin…

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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) 5.15 11.7 -4.58 0 2 0 26 330.321 5 ↓

Analogs

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Popular Name: 223419-20-3; D10197; Profluthrin (JAN) 223419-20-3; D10197; Profluthrin…

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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) 5.15 11.67 -5.05 0 2 0 26 330.321 5 ↓

Analogs

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Popular Name: MK-4305 MK-4305

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OX1R-1-E Orexin Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.39 Binding ≤ 10μM
OX2R-1-E Orexin Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
OX1R-1-E Orexin Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 50 0.32 Functional ≤ 10μM
OX2R-1-E Orexin Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 56 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OX1R_HUMAN O43613 Orexin Receptor 1, Human 0.55 0.41 Binding ≤ 1μM
OX2R_HUMAN O43614 Orexin Receptor 2, Human 0.35 0.41 Binding ≤ 1μM
OX1R_HUMAN O43613 Orexin Receptor 1, Human 0.55 0.41 Binding ≤ 10μM
OX2R_HUMAN O43614 Orexin Receptor 2, Human 0.35 0.41 Binding ≤ 10μM
OX1R_HUMAN O43613 Orexin Receptor 1, Human 50 0.32 Functional ≤ 10μM
OX2R_HUMAN O43614 Orexin Receptor 2, Human 56 0.32 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) 3.44 9.97 -19.98 0 8 0 80 450.93 3 ↓

Analogs

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Popular Name: 9-cis-beta-carotene 9-cis-beta-carotene

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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) 9.84 25.65 -2.59 0 0 0 0 536.888 10 ↓

Analogs

5158849
5158849
5767128
5767128
5767141
5767141
5767264
5767264
5767272
5767272

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Popular Name: alpha-Bisabolol alpha-Bisabolol

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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) 4.68 7.55 -1.85 1 1 0 20 222.372 4 ↓

Analogs

8234282
8234282

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Popular Name: (E)-2-epi-beta-caryophyllene (E)-2-epi-beta-caryophyllene

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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) 5.17 9.4 -0.55 0 0 0 0 204.357 0 ↓

Analogs

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Popular Name: (-)-alpha-isocomene (-)-alpha-isocomene

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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) 4.60 8.99 -0.44 0 0 0 0 204.357 0 ↓

Analogs

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Popular Name: trans-anol trans-anol

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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) 2.56 0 -3.77 1 1 0 20 134.178 1 ↓

Analogs

39119524
39119524

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Popular Name: Noreugenin Noreugenin

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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) 1.25 1.03 -18.94 2 4 0 71 192.17 0 ↓
Hi High (pH 8-9.5) 1.25 2.04 -64.45 1 4 -1 73 191.162 0 ↓

Analogs

34702404
34702404
34702405
34702405

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Popular Name: (+)-secoisolariciresinol (+)-secoisolariciresinol

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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) 2.08 0.62 -13.46 4 6 0 99 362.422 9 ↓

Analogs

4098820
4098820
14435804
14435804
14435806
14435806
14435808
14435808
14435810
14435810

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Popular Name: (-)-lariciresinol (-)-lariciresinol

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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) 2.33 1.09 -13.83 3 6 0 88 360.406 6 ↓

Analogs

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Popular Name: norsolorinic acid norsolorinic 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) 4.45 -3.25 -15.36 4 7 0 132 370.357 5 ↓

Analogs

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Popular Name: 2,5-Furandimethanol 2,5-Furandimethanol

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.11 -3.66 -9.08 2 3 0 53 128.127 2 ↓

Analogs

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Popular Name: Furfuryl alcohol Furfuryl alcohol

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.53 -0.08 -6.23 1 2 0 33 98.101 1 ↓

Analogs

22061188
22061188
34206295
34206295
34206296
34206296

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Popular Name: (3S)-all-trans-3-hydroxyretinal (3S)-all-trans-3-hydroxyretinal

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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) 5.23 8.92 -11.66 1 2 0 37 300.442 5 ↓

Analogs

22061186
22061186
22061188
22061188

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Popular Name: (3S)-11-cis-3-hydroxyretinal (3S)-11-cis-3-hydroxyretinal

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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) 5.22 8.75 -9.1 1 2 0 37 300.442 5 ↓

Analogs

968030
968030
968031
968031

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Popular Name: Beta-cyclocitral Beta-cyclocitral

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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 5.98 -4.91 0 1 0 17 152.237 1 ↓
Ref Reference (pH 7) 3.37 5.8 -3.72 0 1 0 17 152.237 1 ↓

Analogs

1730254
1730254
1730255
1730255
1730256
1730256
36177025
36177025
1532339
1532339

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Popular Name: Lauryltrimethylammonium bromide Lauryltrimethylammonium bromide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-6-O Plasmodium Falciparum (cluster #6 Of 22), Other Other 500 0.55 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 500 0.55 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) 1.84 4.92 -28.96 0 1 1 0 228.444 11 ↓

Analogs

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Popular Name: 1,3-Dihydroimidazol-2-one 1,3-Dihydroimidazol-2-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) -0.43 -0.71 -10.47 2 3 0 49 84.078 0 ↓

Analogs

26894810
26894810
33338142
33338142
44632623
44632623
6002543
6002543

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Popular Name: ecgonone methyl ester ecgonone methyl ester

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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) 0.25 3.44 -6.1 0 4 0 47 197.234 2 ↓

Analogs

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Popular Name: 1,3-Dioxolan-2-one 1,3-Dioxolan-2-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) 0.01 1.95 -10.48 0 3 0 36 88.062 0 ↓

Analogs

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Popular Name: 2-Ethyl-3-hydroxy-4H-pyran-4-one 2-Ethyl-3-hydroxy-4H-pyran-4-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) 0.33 1.94 -13.61 1 3 0 50 140.138 1 ↓

Analogs

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Popular Name: Propane-1,2,3-triyl-2-ethylhexanoate Propane-1,2,3-triyl-2-ethylhexan…

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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) 8.90 18.86 -8.04 0 6 0 79 470.691 23 ↓

Analogs

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Popular Name: Propane-1,2,3-triyl-2-ethylhexanoate Propane-1,2,3-triyl-2-ethylhexan…

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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) 8.90 18.83 -8.02 0 6 0 79 470.691 23 ↓

Analogs

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Popular Name: Propane-1,2,3-triyl-2-ethylhexanoate Propane-1,2,3-triyl-2-ethylhexan…

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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) 8.90 18.74 -7.8 0 6 0 79 470.691 23 ↓

Analogs

5353709
5353709
39236907
39236907

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Popular Name: Isopropyl 4-hydroxybenzoate Isopropyl 4-hydroxybenzoate

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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) 2.37 0.62 -6.76 1 3 0 47 180.203 3 ↓

Analogs

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Popular Name: Isobutyl 4-hydroxybenzoate Isobutyl 4-hydroxybenzoate

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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) 2.75 0.75 -6.23 1 3 0 46 194.23 4 ↓

Analogs

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Popular Name: N,N-Dimethylacetamide N,N-Dimethylacetamide

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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) -0.74 1.62 -8.15 0 2 0 20 87.122 0 ↓

Analogs

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Popular Name: Octyldodecanol (NF) Octyldodecanol (NF)

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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) 8.69 12.46 -1.85 1 1 0 20 298.555 17 ↓
Ref Reference (pH 7) 8.69 12.47 -1.87 1 1 0 20 298.555 17 ↓

Analogs

5922900
5922900
5925611
5925611

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Popular Name: (S)-(+)-1,3-BUTANEDIOL (S)-(+)-1,3-BUTANEDIOL

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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) -0.32 -2.94 -3.63 2 2 0 40 90.122 2 ↓

Analogs

5922900
5922900
5925611
5925611

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Popular Name: (R)-(-)-1,3-Butanediol (R)-(-)-1,3-Butanediol

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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) -0.32 -2.95 -4.44 2 2 0 40 90.122 2 ↓

Analogs

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Popular Name: 1,2,6-Hexanetriol 1,2,6-Hexanetriol

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.55 -4.46 -6.76 3 3 0 61 134.175 5 ↓

Analogs

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Popular Name: 1,2,6-Hexanetriol 1,2,6-Hexanetriol

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.55 -4.45 -6.76 3 3 0 61 134.175 5 ↓

Analogs

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Popular Name: N-ACETYL-D-GLUCOSAMINE N-ACETYL-D-GLUCOSAMINE

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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) -3.08 -9.7 -12.42 5 7 0 119 221.209 2 ↓
Ref Reference (pH 7) -2.56 -13.08 -11.05 5 7 0 123 221.209 2 ↓

Analogs

44217631
44217631
44217634
44217634
44217637
44217637
44217640
44217640
44227455
44227455

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Popular Name: 2-Hydroxycineol 2-Hydroxycineol

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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) 1.80 2.05 -3.05 1 2 0 29 170.252 0 ↓

Analogs

8216125
8216125

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Popular Name: Tetramethylammonium iodide Tetramethylammonium iodide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACHA7-3-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #3 Of 6), Eukaryotic Eukaryotes 2300 1.58 Binding ≤ 10μM
Z104283-4-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #4 Of 4), Other Other 24 2.13 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104283 Z104283 Neuronal Acetylcholine Receptor; Alpha4/beta2 24 2.13 Binding ≤ 1μM
ACHA7_HUMAN P36544 Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Human 2300 1.58 Binding ≤ 10μM
Z104283 Z104283 Neuronal Acetylcholine Receptor; Alpha4/beta2 24 2.13 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) -3.63 3.78 -27.72 0 1 1 0 74.147 0 ↓

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