UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Saquinavir Saquinavir

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MDR1-2-E P-glycoprotein 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 1600 0.17 Functional ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 170 0.19 ADME/T ≤ 10μM
Z50658-1-O Human Immunodeficiency Virus 2 (cluster #1 Of 1), Other Other 1 0.26 Binding ≤ 10μM
Z102015-1-O Plasmodium Vivax (cluster #1 Of 1), Other Other 4230 0.15 Functional ≤ 10μM
Z50038-1-O Plasmodium Yoelii Yoelii (cluster #1 Of 2), Other Other 35 0.21 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 960 0.17 Functional ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 97 0.20 Functional ≤ 10μM
Z50614-1-O Human T-lymphotropic Virus 1 (cluster #1 Of 1), Other Other 18 0.22 Functional ≤ 10μM
Z50658-3-O Human Immunodeficiency Virus 2 (cluster #3 Of 4), Other Other 90 0.20 Functional ≤ 10μM
Z50677-1-O Human Immunodeficiency Virus (cluster #1 Of 3), Other Other 2 0.25 Functional ≤ 10μM
Z80052-1-O C8166 (Leukemic T-cells) (cluster #1 Of 3), Other Other 2 0.25 Functional ≤ 10μM
Z80076-3-O CEM-SS (T-cell Leukemia) (cluster #3 Of 5), Other Other 7 0.23 Functional ≤ 10μM
Z80294-1-O MT2 (Lymphocytes) (cluster #1 Of 1), Other Other 5 0.24 Functional ≤ 10μM
Z80295-1-O MT4 (Lymphocytes) (cluster #1 Of 8), Other Other 80 0.20 Functional ≤ 10μM
Z80516-1-O SUP-T1 (cluster #1 Of 1), Other Other 20 0.22 Functional ≤ 10μM
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 2 0.25 Functional ≤ 10μM
Z80897-1-O H9 (T-lymphoid Cells) (cluster #1 Of 2), Other Other 20 0.22 Functional ≤ 10μM
P88142-1-V Human Immunodeficiency Virus Type 2 Pol Protein (cluster #1 Of 1), Viral Viruses 1 0.26 Binding ≤ 10μM
Q4U254-2-V Human Rhinovirus A Protease (cluster #2 Of 3), Viral Viruses 1 0.26 Binding ≤ 10μM
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral Viruses 1 0.26 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) 4.26 -7.47 -55.36 7 11 1 167 671.863 13 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Indinavir Indinavir

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 480 0.20 ADME/T ≤ 10μM
Z100081-2-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #2 Of 4), Other Other 3000 0.17 Functional ≤ 10μM
Z101839-1-O HIV-1 M:B_Lai (cluster #1 Of 1), Other Other 9 0.25 Functional ≤ 10μM
Z50038-1-O Plasmodium Yoelii Yoelii (cluster #1 Of 2), Other Other 5000 0.16 Functional ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 9 0.25 Functional ≤ 10μM
Z50614-1-O Human T-lymphotropic Virus 1 (cluster #1 Of 1), Other Other 22 0.24 Functional ≤ 10μM
Z50658-3-O Human Immunodeficiency Virus 2 (cluster #3 Of 4), Other Other 825 0.19 Functional ≤ 10μM
Z50677-1-O Human Immunodeficiency Virus (cluster #1 Of 3), Other Other 50 0.23 Functional ≤ 10μM
Z80295-1-O MT4 (Lymphocytes) (cluster #1 Of 8), Other Other 50 0.23 Functional ≤ 10μM
Q4U254-2-V Human Rhinovirus A Protease (cluster #2 Of 3), Viral Viruses 3 0.27 Binding ≤ 10μM
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral Viruses 0 0.00 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) 2.51 6.19 -23.76 4 9 0 118 613.803 12 ↓
Mid Mid (pH 6-8) 2.51 8.52 -69.54 5 9 1 119 614.811 12 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-bromo-4-chloro-6-[[5-chloro-2-(1-chloro-2-naphthoxy)phenyl]carbamoyl]phenolate 2-bromo-4-chloro-6-[[5-chloro-2-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
A3EZI9-1-V Hepatitis C Virus NS3 Protease/helicase (cluster #1 Of 3), Viral Viruses 6200 0.24 Binding ≤ 10μM
Q4U254-1-V Human Rhinovirus A Protease (cluster #1 Of 3), Viral Viruses 6200 0.24 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) 8.50 13.26 -43.98 1 4 -1 61 536.616 4 ↓
Mid Mid (pH 6-8) 8.50 12.42 -9.5 2 4 0 59 537.624 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,3-diketo-1-methyl-indoline-5-carboxylate 2,3-diketo-1-methyl-indoline-5-c…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q4U254-1-V Human Rhinovirus A Protease (cluster #1 Of 3), Viral Viruses 10000 0.47 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) 0.79 3.59 -48.94 0 5 -1 79 204.161 1 ↓

Analogs

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Popular Name: AG-7088 AG-7088

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q4U254-1-V Human Rhinovirus A Protease (cluster #1 Of 3), Viral Viruses 23 0.25 Binding ≤ 10μM
Q4U254-1-V Human Rhinovirus A Protease (cluster #1 Of 1), Viral Viruses 5 0.27 Functional ≤ 10μM
Z101846-2-O Human Echovirus 6 (cluster #2 Of 2), Other Other 43 0.24 Functional ≤ 10μM
Z102516-1-O Human Rhinovirus Strain Hanks (cluster #1 Of 1), Other Other 51 0.24 Functional ≤ 10μM
Z50132-1-O Human Rhinovirus 39 (cluster #1 Of 1), Other Other 94 0.23 Functional ≤ 10μM
Z50615-2-O Human Echovirus 9 (cluster #2 Of 2), Other Other 15 0.25 Functional ≤ 10μM
Z50665-1-O Enterovirus (cluster #1 Of 1), Other Other 982 0.20 Functional ≤ 10μM
Z50674-1-O Human Rhinovirus 2 (cluster #1 Of 1), Other Other 67 0.23 Functional ≤ 10μM
Z50679-2-O Human Rhinovirus 14 (cluster #2 Of 2), Other Other 96 0.23 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 5 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) 2.69 0.54 -19.2 3 11 0 156 598.672 16 ↓

Analogs

4548177
4548177
5771006
5771006
31866889
31866889
36671307
36671307

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-5-nitro-1H-indole-2,3-dione 1-methyl-5-nitro-1H-indole-2,3-d…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CASP3-2-E Caspase-3 (cluster #2 Of 2), Eukaryotic Eukaryotes 1000 0.56 Binding ≤ 10μM
Q4U254-1-V Human Rhinovirus A Protease (cluster #1 Of 3), Viral Viruses 9700 0.47 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) 0.83 4.65 -12.84 0 6 0 85 206.157 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Pleconaril Pleconaril

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q4U254-1-V Human Rhinovirus A Protease (cluster #1 Of 3), Viral Viruses 58 0.38 Binding ≤ 10μM
Z50665-1-O Enterovirus (cluster #1 Of 1), Other Other 136 0.36 Functional ≤ 10μM
Z50674-1-O Human Rhinovirus 2 (cluster #1 Of 1), Other Other 40 0.38 Functional ≤ 10μM
Z50692-1-O Human Rhinovirus 16 (cluster #1 Of 1), Other Other 570 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) 4.77 4 -8.3 0 6 0 74 381.354 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Pirodavir Pirodavir

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q4U254-1-V Human Rhinovirus A Protease (cluster #1 Of 3), Viral Viruses 440 0.33 Binding ≤ 10μM
Z50665-1-O Enterovirus (cluster #1 Of 1), Other Other 31 0.39 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 20 0.40 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) 4.14 0.55 -13.43 0 6 0 64 369.465 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3-chloro-1,4-diketo-2-naphthyl)-4-keto-pent-2-en-2-olate 3-(3-chloro-1,4-diketo-2-naphthy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q4U254-1-V Human Rhinovirus A Protease (cluster #1 Of 3), Viral Viruses 800 0.43 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) 2.02 9.64 -45.1 0 4 -1 74 289.694 2 ↓
Mid Mid (pH 6-8) 1.26 2.5 -12.45 0 4 0 68 290.702 3 ↓

Analogs

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Popular Name: 2,3-Dichloro-1,4-naphthoquinone 2,3-Dichloro-1,4-naphthoquinone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
I23O1-1-E Indoleamine 2,3-dioxygenase 1 (cluster #1 Of 5), Eukaryotic Eukaryotes 280 0.66 Binding ≤ 10μM
Q4U254-1-V Human Rhinovirus A Protease (cluster #1 Of 3), Viral Viruses 5300 0.53 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.88 6.03 -5.42 0 2 0 34 227.046 0 ↓

Analogs

2163430
2163430
3199703
3199703

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Popular Name: (2S)-2-(3-chloro-1,4-diketo-2-naphthyl)-3-keto-butyric-acid-ethyl-ester (2S)-2-(3-chloro-1,4-diketo-2-na…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q4U254-1-V Human Rhinovirus A Protease (cluster #1 Of 3), Viral Viruses 4800 0.34 Binding ≤ 10μM
Z80291-1-O MRC5 (Embryonic Lung Fibroblast Cells) (cluster #1 Of 3), Other Other 10000 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) 1.31 3.54 -13.13 0 5 0 77 320.728 5 ↓

Analogs

1710914
1710914
2163430
2163430

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Popular Name: (2R)-2-(3-chloro-1,4-diketo-2-naphthyl)-3-keto-butyric-acid-ethyl-ester (2R)-2-(3-chloro-1,4-diketo-2-na…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q4U254-1-V Human Rhinovirus A Protease (cluster #1 Of 3), Viral Viruses 4800 0.34 Binding ≤ 10μM
Z80291-1-O MRC5 (Embryonic Lung Fibroblast Cells) (cluster #1 Of 3), Other Other 10000 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) 1.31 3.68 -12.46 0 5 0 77 320.728 5 ↓

Analogs

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Popular Name: 2-Methoxystypandrone 2-Methoxystypandrone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q4U254-1-V Human Rhinovirus A Protease (cluster #1 Of 3), Viral Viruses 4600 0.39 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.61 1.25 -12.18 1 5 0 80 260.245 2 ↓

Analogs

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Popular Name: 5-chloro-N-[3-chloro-4-[(4-chloro-1-naphthyl)oxy]phenyl]-2-[(4-chlorophenyl)sulfonylamino]benzamide 5-chloro-N-[3-chloro-4-[(4-chlor…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
A3EZI9-1-V Hepatitis C Virus NS3 Protease/helicase (cluster #1 Of 3), Viral Viruses 6500 0.18 Binding ≤ 10μM
Q4U254-1-V Human Rhinovirus A Protease (cluster #1 Of 3), Viral Viruses 6500 0.18 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) 8.71 13.85 -45.68 1 6 -1 87 631.344 7 ↓
Lo Low (pH 4.5-6) 8.71 13.84 -13.68 2 6 0 85 632.352 7 ↓

Analogs

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Popular Name: 5-Hydroxy-7-methylnaphthalene-1,4-dione 5-Hydroxy-7-methylnaphthalene-1,…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q4U254-1-V Human Rhinovirus A Protease (cluster #1 Of 3), Viral Viruses 6400 0.52 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.80 0.37 -7.8 1 3 0 54 188.182 0 ↓

Analogs

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Popular Name: 9,10-Phenanthrenequinone 9,10-Phenanthrenequinone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 190 0.59 Binding ≤ 10μM
EST1-6-E Carboxylesterase (cluster #6 Of 7), Eukaryotic Eukaryotes 3 0.75 Binding ≤ 10μM
PTPRC-3-E Leukocyte Common Antigen (cluster #3 Of 3), Eukaryotic Eukaryotes 700 0.54 Binding ≤ 10μM
Q4U254-1-V Human Rhinovirus A Protease (cluster #1 Of 3), Viral Viruses 1400 0.51 Binding ≤ 10μM
Z81338-1-O T-cells (cluster #1 Of 3), Other Other 300 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) 2.78 7.58 -11.46 0 2 0 34 208.216 0 ↓

Analogs

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Popular Name: 1,2-NAPHTHOQUINONE 1,2-NAPHTHOQUINONE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-10-E Acetylcholinesterase (cluster #10 Of 12), Eukaryotic Eukaryotes 320 0.76 Binding ≤ 10μM
CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 2290 0.66 Binding ≤ 10μM
EST1-6-E Carboxylesterase (cluster #6 Of 7), Eukaryotic Eukaryotes 930 0.70 Binding ≤ 10μM
I23O1-1-E Indoleamine 2,3-dioxygenase 1 (cluster #1 Of 5), Eukaryotic Eukaryotes 7100 0.60 Binding ≤ 10μM
PTN1-1-E Protein-tyrosine Phosphatase 1B (cluster #1 Of 4), Eukaryotic Eukaryotes 1640 0.67 Binding ≤ 10μM
PTPRC-3-E Leukocyte Common Antigen (cluster #3 Of 3), Eukaryotic Eukaryotes 3000 0.64 Binding ≤ 10μM
Q4U254-1-V Human Rhinovirus A Protease (cluster #1 Of 3), Viral Viruses 8200 0.59 Binding ≤ 10μM
Z81338-1-O T-cells (cluster #1 Of 3), Other Other 7000 0.60 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.67 6.09 -12.34 0 2 0 34 158.156 0 ↓

Analogs

5750285
5750285
36464350
36464350

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Popular Name: Haloperidol Haloperidol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-1-E Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 7000 0.28 Binding ≤ 10μM
5HT1B-1-E Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 400 0.34 Binding ≤ 10μM
5HT1D-1-E Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 400 0.34 Binding ≤ 10μM
5HT1E-1-E Serotonin 1e (5-HT1e) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 400 0.34 Binding ≤ 10μM
5HT1F-1-E Serotonin 1f (5-HT1f) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 400 0.34 Binding ≤ 10μM
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 30 0.41 Binding ≤ 10μM
5HT2B-2-E Serotonin 2b (5-HT2b) Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 27 0.41 Binding ≤ 10μM
5HT2C-2-E Serotonin 2c (5-HT2c) Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 27 0.41 Binding ≤ 10μM
5HT6R-1-E Serotonin 6 (5-HT6) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 6000 0.28 Binding ≤ 10μM
5HT7R-1-E Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 263 0.35 Binding ≤ 10μM
ACM1-3-E Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic Eukaryotes 5500 0.28 Binding ≤ 10μM
ACM2-1-E Muscarinic Acetylcholine Receptor M2 (cluster #1 Of 6), Eukaryotic Eukaryotes 6120 0.28 Binding ≤ 10μM
ACM3-1-E Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic Eukaryotes 4670 0.29 Binding ≤ 10μM
ACM4-1-E Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 6), Eukaryotic Eukaryotes 4670 0.29 Binding ≤ 10μM
ACM5-2-E Muscarinic Acetylcholine Receptor M5 (cluster #2 Of 4), Eukaryotic Eukaryotes 4670 0.29 Binding ≤ 10μM
ADA1A-1-E Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 19 0.42 Binding ≤ 10μM
ADA1B-1-E Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 6 0.44 Binding ≤ 10μM
ADA1D-1-E Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 6 0.44 Binding ≤ 10μM
ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 9600 0.27 Binding ≤ 10μM
ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 9600 0.27 Binding ≤ 10μM
ADA2C-1-E Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 9600 0.27 Binding ≤ 10μM
AP2S1-1-E AP-2 Complex Subunit Sigma (cluster #1 Of 1), Eukaryotic Eukaryotes 24 0.41 Binding ≤ 10μM
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 500 0.34 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 6 0.44 Binding ≤ 10μM
DRD4-3-E Dopamine D4 Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 13 0.42 Binding ≤ 10μM
DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 9 0.43 Binding ≤ 10μM
EBP-1-E 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic Eukaryotes 190 0.36 Binding ≤ 10μM
HRH1-1-E Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 730 0.33 Binding ≤ 10μM
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 7520 0.28 Binding ≤ 10μM
MDR1-1-E P-glycoprotein 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 5300 0.28 Binding ≤ 10μM
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 5687 0.28 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 5687 0.28 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 5687 0.28 Binding ≤ 10μM
Q63380-1-E Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 5500 0.28 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 1800 0.31 Binding ≤ 10μM
SCN1A-2-E Sodium Channel Protein Type I Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 1200 0.32 Binding ≤ 10μM
SCN2A-1-E Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 1200 0.32 Binding ≤ 10μM
SCN3A-2-E Sodium Channel Protein Type III Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 1200 0.32 Binding ≤ 10μM
SCN8A-2-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 1200 0.32 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 6 0.44 Binding ≤ 10μM
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 550 0.34 Functional ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 2), Eukaryotic Eukaryotes 28 0.41 Functional ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 6 0.44 Binding ≤ 10μM
ERG2-2-F C-8 Sterol Isomerase (cluster #2 Of 2), Fungal Fungi 1 0.48 Binding ≤ 10μM
Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 70 0.39 Binding ≤ 10μM
Z104303-1-O Muscarinic Acetylcholine Receptor (cluster #1 Of 7), Other Other 7466 0.28 Binding ≤ 10μM
Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 9 0.43 Binding ≤ 10μM
Z103204-1-O A427 (cluster #1 Of 4), Other Other 10000 0.27 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 3162 0.30 Functional ≤ 10μM
Z50466-1-O Trypanosoma Cruzi (cluster #1 Of 8), Other Other 7000 0.28 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 10 0.43 Functional ≤ 10μM
Z80091-1-O CHO-hD3 (cluster #1 Of 1), Other Other 9 0.43 Functional ≤ 10μM
Q4U254-1-V Human Rhinovirus A Protease (cluster #1 Of 3), Viral Viruses 100 0.38 Binding ≤ 10μM
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral Viruses 100 0.38 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) 4.30 10.74 -49.71 2 3 1 42 376.879 6 ↓

Analogs

356603
356603
356604
356604
356605
356605
356606
356606
356607
356607

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-methoxyphenyl)-5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-en-7-one 1-(4-methoxyphenyl)-5-phenyl-6-o…

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q4U254-1-V Human Rhinovirus A Protease (cluster #1 Of 3), Viral Viruses 500 0.40 Binding ≤ 10μM
Z50530-1-O Human Herpesvirus 5 (cluster #1 Of 1), Other Other 200 0.43 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) 3.38 6.69 -8 0 4 0 48 293.322 3 ↓

Parameters Provided:

annotation.name = Q4U254_9ENTO
anotation.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

Structural Results Found: (before additional filtering)

SQL Query Was

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 INNER JOIN note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'Q4U254\\_9ENTO' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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