UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

538404
538404

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Popular Name: Tadalafil Tadalafil

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PDE5A-1-E Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic Eukaryotes 90 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PDE5A_BOVIN Q28156 Phosphodiesterase 5A, Bovin 90 0.34 Binding ≤ 1μM
PDE5A_BOVIN Q28156 Phosphodiesterase 5A, Bovin 90 0.34 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) 2.36 6.9 -12.89 1 7 0 75 389.411 1 ↓

Analogs

8204637
8204637
8204642
8204642
538404
538404

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Popular Name: Tadalafil Tadalafil

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CNCG-1-E Phosphodiesterase 6H (cluster #1 Of 1), Eukaryotic Eukaryotes 980 0.29 Binding ≤ 10μM
CNRG-1-E Phosphodiesterase 6G (cluster #1 Of 1), Eukaryotic Eukaryotes 980 0.29 Binding ≤ 10μM
PDE11-1-E Phosphodiesterase 11A (cluster #1 Of 1), Eukaryotic Eukaryotes 50 0.35 Binding ≤ 10μM
PDE5A-1-E Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic Eukaryotes 5 0.40 Binding ≤ 10μM
PDE6A-1-E Rod CGMP-specific 3',5'-cyclic Phosphodiesterase Subunit Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 980 0.29 Binding ≤ 10μM
PDE6B-1-E Phosphodiesterase 6B (cluster #1 Of 1), Eukaryotic Eukaryotes 980 0.29 Binding ≤ 10μM
PDE6C-1-E Phosphodiesterase 6C (cluster #1 Of 1), Eukaryotic Eukaryotes 980 0.29 Binding ≤ 10μM
PDE6D-1-E Phosphodiesterase 6D (cluster #1 Of 1), Eukaryotic Eukaryotes 5100 0.26 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 500 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PDE11_HUMAN Q9HCR9 Phosphodiesterase 11A, Human 290 0.32 Binding ≤ 1μM
PDE5A_HUMAN O76074 Phosphodiesterase 5A, Human 1.3 0.43 Binding ≤ 1μM
PDE5A_RAT O54735 Phosphodiesterase 5A, Rat 5 0.40 Binding ≤ 1μM
PDE5A_BOVIN Q28156 Phosphodiesterase 5A, Bovin 12 0.38 Binding ≤ 1μM
PDE6A_HUMAN P16499 Phosphodiesterase 6A, Human 980 0.29 Binding ≤ 1μM
PDE6B_HUMAN P35913 Phosphodiesterase 6B, Human 980 0.29 Binding ≤ 1μM
PDE6C_HUMAN P51160 Phosphodiesterase 6C, Human 980 0.29 Binding ≤ 1μM
PDE6D_HUMAN O43924 Phosphodiesterase 6D, Human 980 0.29 Binding ≤ 1μM
CNRG_HUMAN P18545 Phosphodiesterase 6G, Human 980 0.29 Binding ≤ 1μM
CNCG_HUMAN Q13956 Phosphodiesterase 6H, Human 980 0.29 Binding ≤ 1μM
PDE11_HUMAN Q9HCR9 Phosphodiesterase 11A, Human 290 0.32 Binding ≤ 10μM
PDE5A_BOVIN Q28156 Phosphodiesterase 5A, Bovin 12 0.38 Binding ≤ 10μM
PDE5A_HUMAN O76074 Phosphodiesterase 5A, Human 1.3 0.43 Binding ≤ 10μM
PDE5A_RAT O54735 Phosphodiesterase 5A, Rat 5 0.40 Binding ≤ 10μM
PDE6A_HUMAN P16499 Phosphodiesterase 6A, Human 1260 0.28 Binding ≤ 10μM
PDE6A_BOVIN P11541 Phosphodiesterase 6A, Bovin 3000 0.27 Binding ≤ 10μM
PDE6B_HUMAN P35913 Phosphodiesterase 6B, Human 1260 0.28 Binding ≤ 10μM
PDE6B_BOVIN P23439 Phosphodiesterase 6B, Bovin 5100 0.26 Binding ≤ 10μM
PDE6C_BOVIN P16586 Phosphodiesterase 6C, Bovin 5100 0.26 Binding ≤ 10μM
PDE6C_HUMAN P51160 Phosphodiesterase 6C, Human 1260 0.28 Binding ≤ 10μM
PDE6D_BOVIN Q95142 Phosphodiesterase 6D, Bovin 5100 0.26 Binding ≤ 10μM
PDE6D_HUMAN O43924 Phosphodiesterase 6D, Human 1260 0.28 Binding ≤ 10μM
CNRG_HUMAN P18545 Phosphodiesterase 6G, Human 1260 0.28 Binding ≤ 10μM
CNRG_BOVIN P04972 Phosphodiesterase 6G, Bovin 5100 0.26 Binding ≤ 10μM
CNCG_BOVIN P22571 Phosphodiesterase 6H, Bovin 5100 0.26 Binding ≤ 10μM
CNCG_HUMAN Q13956 Phosphodiesterase 6H, Human 1260 0.28 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 150 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) 2.36 6.81 -13.33 1 7 0 75 389.411 1 ↓

Analogs

11616507
11616507
11616508
11616508
34581557
34581557
3871495
3871495

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Popular Name: Vitamin E acetate Vitamin E acetate

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 8.96 19.82 -8.65 0 3 0 36 472.754 14 ↓

Analogs

3947571
3947571

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Popular Name: Cholecalciferol Cholecalciferol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MPIP1-1-E Dual Specificity Phosphatase Cdc25A (cluster #1 Of 2), Eukaryotic Eukaryotes 890 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MPIP1_HUMAN P30304 Dual Specificity Phosphatase Cdc25A, Human 890 0.30 Binding ≤ 1μM
MPIP1_HUMAN P30304 Dual Specificity Phosphatase Cdc25A, Human 890 0.30 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) 7.68 13.53 -2.24 1 1 0 20 384.648 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Alfacalcidol Alfacalcidol

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.76 10.23 -3.75 2 2 0 40 400.647 6 ↓

Analogs

31356867
31356867
31356870
31356870
33829829
33829829
33829830
33829830
33829831
33829831

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Popular Name: Vitamin D2 Vitamin D2

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 7.42 14.04 -2.32 1 1 0 20 396.659 5 ↓

Analogs

34337995
34337995
39038289
39038289

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Popular Name: 3,4-Dimethoxy-2-pyridinemethanol 3,4-Dimethoxy-2-pyridinemethanol

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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) 2.34 3.82 -4.13 0 2 0 22 192.045 2 ↓

Analogs

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Popular Name: Ethyl 2,6-Dichloro-5-Fluoro Pyridine-3-Acetoacetate Ethyl 2,6-Dichloro-5-Fluoro Pyri…

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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 2.34 -14.6 0 4 0 56 280.082 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Ethyl 1-Cyclopropyl-7-chloro-6-fluoro-1,4-dihydro-4-oxo-1,8-naphthylridine carboxylate Ethyl 1-Cyclopropyl-7-chloro-6-f…

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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 9.62 -14.14 0 5 0 61 310.712 4 ↓

Analogs

39280667
39280667
39280669
39280669

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Popular Name: alpha-(2,4-Dichlorophenyl)-1H-imidazole-1-ethanol alpha-(2,4-Dichlorophenyl)-1H-im…

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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) 2.09 6.83 -36.08 2 3 1 39 258.128 3 ↓
Mid Mid (pH 6-8) 2.09 6.32 -9.49 1 3 0 38 257.12 3 ↓

Analogs

39280667
39280667
39280669
39280669

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Popular Name: alpha-(2,4-Dichlorophenyl)-1H-imidazole-1-ethanol alpha-(2,4-Dichlorophenyl)-1H-im…

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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) 2.09 6.87 -34.37 2 3 1 39 258.128 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2,4-Dichlorophenyl)-2-(1H-imidazol-1-yl)ethanone 1-(2,4-Dichlorophenyl)-2-(1H-imi…

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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) 2.43 1.82 -14.93 0 3 0 34 255.104 3 ↓
Mid Mid (pH 6-8) -1.11 2.11 -41.34 1 3 1 36 256.112 3 ↓

Analogs

4241109
4241109

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Popular Name: tert-Butyl 3-cyano-4-oxopyrrolidine-1-carboxylate tert-Butyl 3-cyano-4-oxopyrrolid…

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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 3.96 -12.01 0 5 0 70 210.233 2 ↓

Analogs

4241114
4241114

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Popular Name: tert-Butyl 3-cyano-4-oxopyrrolidine-1-carboxylate tert-Butyl 3-cyano-4-oxopyrrolid…

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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 3.98 -10.5 0 5 0 70 210.233 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Etoricoxib Etoricoxib

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MK14-1-E MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 530 0.37 Binding ≤ 10μM
PGH2-4-E Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic Eukaryotes 810 0.36 Binding ≤ 10μM
Z102213-1-O Blood (cluster #1 Of 2), Other Other 1100 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 347 0.38 Binding ≤ 1μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 530 0.37 Binding ≤ 1μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 1100 0.35 Binding ≤ 10μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 530 0.37 Binding ≤ 10μM
Z102213 Z102213 Blood 1100 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) 3.01 6.23 -12.54 0 4 0 60 358.85 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-fluoro-2-iodoaniline 4-fluoro-2-iodoaniline

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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) 2.60 -0.72 -3.01 2 1 0 26 237.015 0 ↓

Analogs

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Popular Name: 2,4-Dichloro-6,7-dimethoxyquinazoline 2,4-Dichloro-6,7-dimethoxyquinaz…

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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) 2.96 -0.53 -6.22 0 4 0 44 259.092 2 ↓

Analogs

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Popular Name: 5-Methoxy-2-tetralone 5-Methoxy-2-tetralone

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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) 1.81 5.44 -5.98 0 2 0 26 176.215 1 ↓

Analogs

34359996
34359996
39321580
39321580

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Popular Name: 2-(Chloromethyl)quinoline hydrochloride 2-(Chloromethyl)quinoline hydroc…

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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) 2.59 0.15 -6.98 0 1 0 13 177.634 1 ↓
Lo Low (pH 4.5-6) 2.59 0.2 -28.19 1 1 1 14 178.642 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone 1-(2,4-Difluorophenyl)-2-(1H-1,2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.86 7.71 -20.94 0 4 0 48 223.182 3 ↓

Analogs

3944782
3944782
596881
596881

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Popular Name: Miconazole nitrate Miconazole nitrate

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AMPC-1-B Beta-lactamase (cluster #1 Of 6), Bacterial Bacteria 5 0.46 Binding ≤ 10μM
CP51-1-B Sterol 14-alpha Demethylase (cluster #1 Of 2), Bacterial Bacteria 200 0.38 Binding ≤ 10μM
CP17A-1-E Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic Eukaryotes 243 0.37 Binding ≤ 10μM
CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 400 0.36 Binding ≤ 10μM
CP51A-1-E Cytochrome P450 51 (cluster #1 Of 2), Eukaryotic Eukaryotes 200 0.38 Binding ≤ 10μM
GRM6-2-E Metabotropic Glutamate Receptor 6 (cluster #2 Of 2), Eukaryotic Eukaryotes 6500 0.29 Functional ≤ 10μM
MDR1-1-E P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 3500 0.31 Functional ≤ 10μM
MDR3-1-E P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 7800 0.29 Functional ≤ 10μM
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 6000 0.29 ADME/T ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 851 0.34 ADME/T ≤ 10μM
Z102121-2-O Trichophyton Mentagrophytes (cluster #2 Of 3), Other Other 400 0.36 Functional ≤ 10μM
Z50038-1-O Plasmodium Yoelii Yoelii (cluster #1 Of 2), Other Other 2 0.49 Functional ≤ 10μM
Z50046-1-O Trichophyton Quinckeanum (cluster #1 Of 2), Other Other 790 0.34 Functional ≤ 10μM
Z50408-1-O Issatchenkia Orientalis (cluster #1 Of 2), Other Other 1400 0.33 Functional ≤ 10μM
Z50409-1-O Kluyveromyces Marxianus (cluster #1 Of 2), Other Other 30 0.42 Functional ≤ 10μM
Z50416-1-O Aspergillus Fumigatus (cluster #1 Of 3), Other Other 1900 0.32 Functional ≤ 10μM
Z50442-1-O Candida Albicans (cluster #1 Of 4), Other Other 300 0.37 Functional ≤ 10μM
Z50443-1-O Candida Glabrata (cluster #1 Of 1), Other Other 120 0.39 Functional ≤ 10μM
Z50452-1-O Trichophyton Rubrum (cluster #1 Of 2), Other Other 330 0.36 Functional ≤ 10μM
Z50459-2-O Leishmania Donovani (cluster #2 Of 8), Other Other 6000 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AMPC_ECOLI P00811 Beta-lactamase, Ecoli 2 0.49 Binding ≤ 1μM
CP17A_HUMAN P05093 Cytochrome P450 17A1, Human 243 0.37 Binding ≤ 1μM
CP19A_RAT P22443 Cytochrome P450 19A1, Rat 400 0.36 Binding ≤ 1μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 600 0.35 Binding ≤ 1μM
CP51A_HUMAN Q16850 Cytochrome P450 51, Human 200 0.38 Binding ≤ 1μM
CP51_MYCTU P0A512 Lanosterol 14-alpha Demethylase, Myctu 200 0.38 Binding ≤ 1μM
AMPC_ECOLI P00811 Beta-lactamase, Ecoli 2 0.49 Binding ≤ 10μM
CP17A_HUMAN P05093 Cytochrome P450 17A1, Human 243 0.37 Binding ≤ 10μM
CP19A_RAT P22443 Cytochrome P450 19A1, Rat 400 0.36 Binding ≤ 10μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 600 0.35 Binding ≤ 10μM
CP51A_HUMAN Q16850 Cytochrome P450 51, Human 200 0.38 Binding ≤ 10μM
CP51_MYCTU P0A512 Lanosterol 14-alpha Demethylase, Myctu 200 0.38 Binding ≤ 10μM
Z50416 Z50416 Aspergillus Fumigatus 1900 0.32 Functional ≤ 10μM
Z50442 Z50442 Candida Albicans 2500 0.31 Functional ≤ 10μM
Z50443 Z50443 Candida Glabrata 120 0.39 Functional ≤ 10μM
Z50408 Z50408 Issatchenkia Orientalis 1400 0.33 Functional ≤ 10μM
Z50409 Z50409 Kluyveromyces Marxianus 30 0.42 Functional ≤ 10μM
Z50459 Z50459 Leishmania Donovani 6000 0.29 Functional ≤ 10μM
GRM6_HUMAN O15303 Metabotropic Glutamate Receptor 6, Human 6500 0.29 Functional ≤ 10μM
MDR1_MOUSE P06795 P-glycoprotein 1, Mouse 2000 0.32 Functional ≤ 10μM
MDR1_HUMAN P08183 P-glycoprotein 1, Human 2000 0.32 Functional ≤ 10μM
MDR3_MOUSE P21447 P-glycoprotein 3, Mouse 7800 0.29 Functional ≤ 10μM
Z50038 Z50038 Plasmodium Yoelii Yoelii 2.03 0.49 Functional ≤ 10μM
Z102121 Z102121 Trichophyton Mentagrophytes 400 0.36 Functional ≤ 10μM
Z50046 Z50046 Trichophyton Quinckeanum 790 0.34 Functional ≤ 10μM
Z50452 Z50452 Trichophyton Rubrum 140 0.38 Functional ≤ 10μM
CP2C9_HUMAN P11712 Cytochrome P450 2C9, Human 6000 0.29 ADME/T ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 180 0.38 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) 5.72 13.6 -35.01 1 3 1 28 417.143 6 ↓
Mid Mid (pH 6-8) 5.72 13.09 -6.46 0 3 0 27 416.135 6 ↓

Analogs

643055
643055
896740
896740
3872945
3872945
3944782
3944782
596881
596881

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Popular Name: Miconazole nitrate Miconazole nitrate

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AMPC-1-B Beta-lactamase (cluster #1 Of 6), Bacterial Bacteria 5 0.46 Binding ≤ 10μM
CP51-1-B Sterol 14-alpha Demethylase (cluster #1 Of 2), Bacterial Bacteria 200 0.38 Binding ≤ 10μM
CP17A-1-E Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic Eukaryotes 243 0.37 Binding ≤ 10μM
CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 400 0.36 Binding ≤ 10μM
CP51A-1-E Cytochrome P450 51 (cluster #1 Of 2), Eukaryotic Eukaryotes 200 0.38 Binding ≤ 10μM
GRM6-2-E Metabotropic Glutamate Receptor 6 (cluster #2 Of 2), Eukaryotic Eukaryotes 6500 0.29 Functional ≤ 10μM
MDR1-1-E P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 3500 0.31 Functional ≤ 10μM
MDR3-1-E P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 7800 0.29 Functional ≤ 10μM
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 6000 0.29 ADME/T ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 851 0.34 ADME/T ≤ 10μM
Z102121-2-O Trichophyton Mentagrophytes (cluster #2 Of 3), Other Other 400 0.36 Functional ≤ 10μM
Z50038-1-O Plasmodium Yoelii Yoelii (cluster #1 Of 2), Other Other 2 0.49 Functional ≤ 10μM
Z50046-1-O Trichophyton Quinckeanum (cluster #1 Of 2), Other Other 790 0.34 Functional ≤ 10μM
Z50408-1-O Issatchenkia Orientalis (cluster #1 Of 2), Other Other 1400 0.33 Functional ≤ 10μM
Z50409-1-O Kluyveromyces Marxianus (cluster #1 Of 2), Other Other 30 0.42 Functional ≤ 10μM
Z50416-1-O Aspergillus Fumigatus (cluster #1 Of 3), Other Other 1900 0.32 Functional ≤ 10μM
Z50442-1-O Candida Albicans (cluster #1 Of 4), Other Other 300 0.37 Functional ≤ 10μM
Z50443-1-O Candida Glabrata (cluster #1 Of 1), Other Other 120 0.39 Functional ≤ 10μM
Z50452-1-O Trichophyton Rubrum (cluster #1 Of 2), Other Other 330 0.36 Functional ≤ 10μM
Z50459-2-O Leishmania Donovani (cluster #2 Of 8), Other Other 6000 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AMPC_ECOLI P00811 Beta-lactamase, Ecoli 2 0.49 Binding ≤ 1μM
CP17A_HUMAN P05093 Cytochrome P450 17A1, Human 243 0.37 Binding ≤ 1μM
CP19A_RAT P22443 Cytochrome P450 19A1, Rat 400 0.36 Binding ≤ 1μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 600 0.35 Binding ≤ 1μM
CP51A_HUMAN Q16850 Cytochrome P450 51, Human 200 0.38 Binding ≤ 1μM
CP51_MYCTU P0A512 Lanosterol 14-alpha Demethylase, Myctu 200 0.38 Binding ≤ 1μM
AMPC_ECOLI P00811 Beta-lactamase, Ecoli 2 0.49 Binding ≤ 10μM
CP17A_HUMAN P05093 Cytochrome P450 17A1, Human 243 0.37 Binding ≤ 10μM
CP19A_RAT P22443 Cytochrome P450 19A1, Rat 400 0.36 Binding ≤ 10μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 600 0.35 Binding ≤ 10μM
CP51A_HUMAN Q16850 Cytochrome P450 51, Human 200 0.38 Binding ≤ 10μM
CP51_MYCTU P0A512 Lanosterol 14-alpha Demethylase, Myctu 200 0.38 Binding ≤ 10μM
Z50416 Z50416 Aspergillus Fumigatus 1900 0.32 Functional ≤ 10μM
Z50442 Z50442 Candida Albicans 2500 0.31 Functional ≤ 10μM
Z50443 Z50443 Candida Glabrata 120 0.39 Functional ≤ 10μM
Z50408 Z50408 Issatchenkia Orientalis 1400 0.33 Functional ≤ 10μM
Z50409 Z50409 Kluyveromyces Marxianus 30 0.42 Functional ≤ 10μM
Z50459 Z50459 Leishmania Donovani 6000 0.29 Functional ≤ 10μM
GRM6_HUMAN O15303 Metabotropic Glutamate Receptor 6, Human 6500 0.29 Functional ≤ 10μM
MDR1_MOUSE P06795 P-glycoprotein 1, Mouse 2000 0.32 Functional ≤ 10μM
MDR1_HUMAN P08183 P-glycoprotein 1, Human 2000 0.32 Functional ≤ 10μM
MDR3_MOUSE P21447 P-glycoprotein 3, Mouse 7800 0.29 Functional ≤ 10μM
Z50038 Z50038 Plasmodium Yoelii Yoelii 2.03 0.49 Functional ≤ 10μM
Z102121 Z102121 Trichophyton Mentagrophytes 400 0.36 Functional ≤ 10μM
Z50046 Z50046 Trichophyton Quinckeanum 790 0.34 Functional ≤ 10μM
Z50452 Z50452 Trichophyton Rubrum 140 0.38 Functional ≤ 10μM
CP2C9_HUMAN P11712 Cytochrome P450 2C9, Human 6000 0.29 ADME/T ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 180 0.38 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) 5.72 14.15 -35.65 1 3 1 28 417.143 6 ↓
Mid Mid (pH 6-8) 5.72 13.63 -6.4 0 3 0 27 416.135 6 ↓

Analogs

896740
896740
3872945
3872945
3944782
3944782
596881
596881

Draw Identity 99% 90% 80% 70%

Popular Name: Econazole Nitrate Econazole Nitrate

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP17A-1-E Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic Eukaryotes 325 0.38 Binding ≤ 10μM
CP51A-1-E Cytochrome P450 51 (cluster #1 Of 2), Eukaryotic Eukaryotes 50 0.43 Binding ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 431 0.37 ADME/T ≤ 10μM
AMPC-1-B Beta-lactamase (cluster #1 Of 6), Bacterial Bacteria 24 0.44 Binding ≤ 10μM
CP51-1-B Sterol 14-alpha Demethylase (cluster #1 Of 2), Bacterial Bacteria 200 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AMPC_ECOLI P00811 Beta-lactamase, Ecoli 19 0.45 Binding ≤ 1μM
CP17A_HUMAN P05093 Cytochrome P450 17A1, Human 325 0.38 Binding ≤ 1μM
CP51A_HUMAN Q16850 Cytochrome P450 51, Human 50 0.43 Binding ≤ 1μM
CP51_MYCTU P0A512 Lanosterol 14-alpha Demethylase, Myctu 200 0.39 Binding ≤ 1μM
AMPC_ECOLI P00811 Beta-lactamase, Ecoli 19 0.45 Binding ≤ 10μM
CP17A_HUMAN P05093 Cytochrome P450 17A1, Human 325 0.38 Binding ≤ 10μM
CP51A_HUMAN Q16850 Cytochrome P450 51, Human 50 0.43 Binding ≤ 10μM
CP51_MYCTU P0A512 Lanosterol 14-alpha Demethylase, Myctu 200 0.39 Binding ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 430.52661 0.37 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) 5.12 12.79 -38.94 1 3 1 28 382.698 6 ↓
Mid Mid (pH 6-8) 5.12 12.28 -5.6 0 3 0 27 381.69 6 ↓

Analogs

607934
607934
607971
607971
643055
643055
896740
896740
3872945
3872945

Draw Identity 99% 90% 80% 70%

Popular Name: Econazole Nitrate Econazole Nitrate

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP17A-1-E Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic Eukaryotes 325 0.38 Binding ≤ 10μM
CP51A-1-E Cytochrome P450 51 (cluster #1 Of 2), Eukaryotic Eukaryotes 50 0.43 Binding ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 431 0.37 ADME/T ≤ 10μM
AMPC-1-B Beta-lactamase (cluster #1 Of 6), Bacterial Bacteria 24 0.44 Binding ≤ 10μM
CP51-1-B Sterol 14-alpha Demethylase (cluster #1 Of 2), Bacterial Bacteria 200 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AMPC_ECOLI P00811 Beta-lactamase, Ecoli 19 0.45 Binding ≤ 1μM
CP17A_HUMAN P05093 Cytochrome P450 17A1, Human 325 0.38 Binding ≤ 1μM
CP51A_HUMAN Q16850 Cytochrome P450 51, Human 50 0.43 Binding ≤ 1μM
CP51_MYCTU P0A512 Lanosterol 14-alpha Demethylase, Myctu 200 0.39 Binding ≤ 1μM
AMPC_ECOLI P00811 Beta-lactamase, Ecoli 19 0.45 Binding ≤ 10μM
CP17A_HUMAN P05093 Cytochrome P450 17A1, Human 325 0.38 Binding ≤ 10μM
CP51A_HUMAN Q16850 Cytochrome P450 51, Human 50 0.43 Binding ≤ 10μM
CP51_MYCTU P0A512 Lanosterol 14-alpha Demethylase, Myctu 200 0.39 Binding ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 430.52661 0.37 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) 5.12 13.39 -39 1 3 1 28 382.698 6 ↓
Mid Mid (pH 6-8) 5.12 12.87 -6.09 0 3 0 27 381.69 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,4-Dichloro-5-fluoropyrimidine 2,4-Dichloro-5-fluoropyrimidine

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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) 2.12 -0.07 -3.28 0 2 0 26 166.97 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Troglitazone Troglitazone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFB-2-E Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic Eukaryotes 2070 0.26 Binding ≤ 10μM
PPARG-1-E Peroxisome Proliferator-activated Receptor Gamma (cluster #1 Of 2), Eukaryotic Eukaryotes 3800 0.24 Binding ≤ 10μM
PPARG-2-E Peroxisome Proliferator-activated Receptor Gamma (cluster #2 Of 2), Eukaryotic Eukaryotes 780 0.28 Functional ≤ 10μM
Z80006-1-O 3T3-L1 (Fibroblast Cells) (cluster #1 Of 1), Other Other 130 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFB_HUMAN P27338 Monoamine Oxidase B, Human 2070 0.26 Binding ≤ 10μM
PPARG_HUMAN P37231 Peroxisome Proliferator-activated Receptor Gamma, Human 1285 0.27 Binding ≤ 10μM
Z80006 Z80006 3T3-L1 (Fibroblast Cells) 130 0.31 Functional ≤ 10μM
PPARG_HUMAN P37231 Peroxisome Proliferator-activated Receptor Gamma, Human 2600 0.25 Functional ≤ 10μM
PPARG_MOUSE P37238 Peroxisome Proliferator-activated Receptor Gamma, Mouse 1000 0.27 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.03 7.5 -12.36 2 6 0 85 441.549 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Troglitazone Troglitazone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFB-2-E Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic Eukaryotes 2070 0.26 Binding ≤ 10μM
PPARG-1-E Peroxisome Proliferator-activated Receptor Gamma (cluster #1 Of 2), Eukaryotic Eukaryotes 3800 0.24 Binding ≤ 10μM
PPARG-2-E Peroxisome Proliferator-activated Receptor Gamma (cluster #2 Of 2), Eukaryotic Eukaryotes 780 0.28 Functional ≤ 10μM
Z80006-1-O 3T3-L1 (Fibroblast Cells) (cluster #1 Of 1), Other Other 130 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFB_HUMAN P27338 Monoamine Oxidase B, Human 2070 0.26 Binding ≤ 10μM
PPARG_HUMAN P37231 Peroxisome Proliferator-activated Receptor Gamma, Human 1285 0.27 Binding ≤ 10μM
Z80006 Z80006 3T3-L1 (Fibroblast Cells) 130 0.31 Functional ≤ 10μM
PPARG_HUMAN P37231 Peroxisome Proliferator-activated Receptor Gamma, Human 2600 0.25 Functional ≤ 10μM
PPARG_MOUSE P37238 Peroxisome Proliferator-activated Receptor Gamma, Mouse 1000 0.27 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.03 7.29 -12.45 2 6 0 85 441.549 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Troglitazone Troglitazone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFB-2-E Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic Eukaryotes 2070 0.26 Binding ≤ 10μM
PPARG-1-E Peroxisome Proliferator-activated Receptor Gamma (cluster #1 Of 2), Eukaryotic Eukaryotes 3800 0.24 Binding ≤ 10μM
PPARG-2-E Peroxisome Proliferator-activated Receptor Gamma (cluster #2 Of 2), Eukaryotic Eukaryotes 780 0.28 Functional ≤ 10μM
Z80006-1-O 3T3-L1 (Fibroblast Cells) (cluster #1 Of 1), Other Other 130 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFB_HUMAN P27338 Monoamine Oxidase B, Human 2070 0.26 Binding ≤ 10μM
PPARG_HUMAN P37231 Peroxisome Proliferator-activated Receptor Gamma, Human 1285 0.27 Binding ≤ 10μM
Z80006 Z80006 3T3-L1 (Fibroblast Cells) 130 0.31 Functional ≤ 10μM
PPARG_HUMAN P37231 Peroxisome Proliferator-activated Receptor Gamma, Human 2600 0.25 Functional ≤ 10μM
PPARG_MOUSE P37238 Peroxisome Proliferator-activated Receptor Gamma, Mouse 1000 0.27 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.03 7.5 -12.94 2 6 0 85 441.549 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Troglitazone Troglitazone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFB-2-E Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic Eukaryotes 2070 0.26 Binding ≤ 10μM
PPARG-1-E Peroxisome Proliferator-activated Receptor Gamma (cluster #1 Of 2), Eukaryotic Eukaryotes 3800 0.24 Binding ≤ 10μM
PPARG-2-E Peroxisome Proliferator-activated Receptor Gamma (cluster #2 Of 2), Eukaryotic Eukaryotes 780 0.28 Functional ≤ 10μM
Z80006-1-O 3T3-L1 (Fibroblast Cells) (cluster #1 Of 1), Other Other 130 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFB_HUMAN P27338 Monoamine Oxidase B, Human 2070 0.26 Binding ≤ 10μM
PPARG_HUMAN P37231 Peroxisome Proliferator-activated Receptor Gamma, Human 1285 0.27 Binding ≤ 10μM
Z80006 Z80006 3T3-L1 (Fibroblast Cells) 130 0.31 Functional ≤ 10μM
PPARG_HUMAN P37231 Peroxisome Proliferator-activated Receptor Gamma, Human 2600 0.25 Functional ≤ 10μM
PPARG_MOUSE P37238 Peroxisome Proliferator-activated Receptor Gamma, Mouse 1000 0.27 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.03 7.3 -12.93 2 6 0 85 441.549 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,4-difluorophenol 3,4-difluorophenol

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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) 1.71 1.76 -5.23 1 1 0 20 130.093 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,4,5-Trifluorophenol 3,4,5-Trifluorophenol

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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) 1.81 1.82 -5.33 1 1 0 20 148.083 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,6-Difluorophenol 2,6-Difluorophenol

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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) 1.95 1.78 -5.91 1 1 0 20 130.093 0 ↓

Analogs

34563029
34563029

Draw Identity 99% 90% 80% 70%

Popular Name: 3-Fluoroanisole 3-Fluoroanisole

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.13 3.87 -3.5 0 1 0 9 126.13 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,6-Difluoroanisole 2,6-Difluoroanisole

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.23 4.05 -5.96 0 1 0 9 144.12 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,5-Bis(trifluoromethyl)benzoyl chloride 3,5-Bis(trifluoromethyl)benzoyl …

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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 5.61 -3.18 0 1 0 17 276.563 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-fluoro-4-hydroxybenzonitrile 2-fluoro-4-hydroxybenzonitrile

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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) 1.31 2.08 -7.65 1 2 0 44 137.113 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Fluorobenzonitrile 2-Fluorobenzonitrile

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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) 1.81 4.92 -7.31 0 1 0 24 121.114 0 ↓

Analogs

164883
164883
39278278
39278278

Draw Identity 99% 90% 80% 70%

Popular Name: 2,4-Difluorobenzonitrile 2,4-Difluorobenzonitrile

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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) 1.95 4.98 -5.71 0 1 0 24 139.104 0 ↓

Analogs

39128310
39128310

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Popular Name: 2',4'-Difluoro-3'-methoxyacetophenone 2',4'-Difluoro-3'-methoxyacetoph…

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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 3.16 -13.42 0 2 0 26 186.157 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-Methoxy-3-(trifluoromethyl)aniline 4-Methoxy-3-(trifluoromethyl)ani…

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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) 1.89 2.75 -5.97 2 2 0 35 191.152 2 ↓

Analogs

6091910
6091910

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Popular Name: 2-Amino-5-chlorobenzotrifluoride 2-Amino-5-chlorobenzotrifluoride

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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) 2.92 1.31 -3.13 2 1 0 26 195.571 1 ↓

Analogs

34974896
34974896

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(trifluoromethyl)aniline 4-(trifluoromethyl)aniline

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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 3.37 -3.6 2 1 0 26 161.126 1 ↓

Analogs

3676531
3676531
5833499
5833499
39244520
39244520

Draw Identity 99% 90% 80% 70%

Popular Name: 3'-Aminoacetophenone 3'-Aminoacetophenone

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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) 0.89 2.83 -7.35 2 2 0 43 135.166 1 ↓

Analogs

32162386
32162386
32166578
32166578
39048653
39048653
39051892
39051892
39642419
39642419

Draw Identity 99% 90% 80% 70%

Popular Name: 2,3,5-Trimethylpyridine 2,3,5-Trimethylpyridine

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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) 1.97 4.54 -4.46 0 1 0 13 121.183 0 ↓
Lo Low (pH 4.5-6) 1.97 4.79 -26.19 1 1 1 14 122.191 0 ↓

Analogs

39051303
39051303

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine 2-(chloromethyl)-4-methoxy-3,5-d…

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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) 2.54 1.15 -5.2 0 2 0 22 185.654 2 ↓
Mid Mid (pH 6-8) 2.54 1.21 -30.45 1 2 1 23 186.662 2 ↓

Analogs

33787715
33787715

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(2-Methoxyethyl)phenol 4-(2-Methoxyethyl)phenol

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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) 1.62 2.15 -4.28 1 2 0 29 152.193 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-2,5-Dihydro-3,6-dimethoxy-2-isopropylpyrazine (R)-2,5-Dihydro-3,6-dimethoxy-2-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.10 -1.76 -3.42 0 4 0 43 184.239 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Dibenzosuberone Dibenzosuberone

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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) 3.52 8.77 -8.47 0 1 0 17 208.26 0 ↓

Analogs

5849484
5849484
33790772
33790772
34615661
34615661

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Popular Name: 5-Chloro-2-(methylamino)benzophenone 5-Chloro-2-(methylamino)benzophe…

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Activity (Go SEA)

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 0.21 -6.62 1 2 0 29 245.709 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-Benzyl-5-chlorobenzoisoxazole 3-Benzyl-5-chlorobenzoisoxazole

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Activity (Go SEA)

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) 4.58 8.79 -6.91 0 2 0 26 243.693 2 ↓

Parameters Provided:

page.format = targets
page.num = 1
catalog.name = bosche
filter.purchasability = purchasable

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SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id  WHERE c.free = 1 AND c.short_name LIKE 'bosche' AND ci.sub_id_fk IN (SELECT ci.sub_id_fk AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id  WHERE c.free = 1 AND c.purchasable IN (1,2,4,5)   )    LIMIT 50

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