UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

3978047
3978047
3978049
3978049
4048240
4048240

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Popular Name: Vidarabine Vidarabine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DPP4-1-E Dipeptidyl Peptidase IV (cluster #1 Of 3), Eukaryotic Eukaryotes 62 0.53 Binding ≤ 10μM
Z102131-1-O Vaccinia Virus Copenhagen (cluster #1 Of 1), Other Other 2000 0.42 Functional ≤ 10μM
Z50599-1-O Cowpox Virus (cluster #1 Of 1), Other Other 1400 0.43 Functional ≤ 10μM
Z50600-1-O Vaccinia Virus (cluster #1 Of 2), Other Other 8300 0.37 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.85 -5.28 -13.98 5 9 0 140 267.245 2 ↓

Analogs

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Popular Name: 2-(4-fluorophenyl)-5-(trifluoromethyl)-1H-benzimidazole 2-(4-fluorophenyl)-5-(trifluorom…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50600-1-O Vaccinia Virus (cluster #1 Of 2), Other Other 8000 0.36 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) 4.58 8.13 -8.06 1 2 0 29 280.224 2 ↓

Analogs

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Popular Name: Cidofovir Cidofovir

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z101697-1-O Camelpox Virus (cluster #1 Of 1), Other Other 8800 0.39 Functional ≤ 10μM
Z101794-1-O Felid Herpesvirus 1 (cluster #1 Of 1), Other Other 1300 0.46 Functional ≤ 10μM
Z101848-1-O Human Herpesvirus 8 (cluster #1 Of 1), Other Other 64 0.56 Functional ≤ 10μM
Z102080-1-O Simplexvirus (cluster #1 Of 1), Other Other 3300 0.43 Functional ≤ 10μM
Z102131-1-O Vaccinia Virus Copenhagen (cluster #1 Of 1), Other Other 9800 0.39 Functional ≤ 10μM
Z50515-2-O Human Herpesvirus 2 (cluster #2 Of 2), Other Other 9500 0.39 Functional ≤ 10μM
Z50517-1-O Human Herpesvirus 5 Strain AD169 (cluster #1 Of 2), Other Other 95 0.55 Functional ≤ 10μM
Z50518-3-O Human Herpesvirus 4 (cluster #3 Of 5), Other Other 480 0.49 Functional ≤ 10μM
Z50527-3-O Human Herpesvirus 3 (cluster #3 Of 3), Other Other 70 0.56 Functional ≤ 10μM
Z50530-1-O Human Herpesvirus 5 (cluster #1 Of 5), Other Other 940 0.47 Functional ≤ 10μM
Z50599-1-O Cowpox Virus (cluster #1 Of 1), Other Other 9000 0.39 Functional ≤ 10μM
Z50600-1-O Vaccinia Virus (cluster #1 Of 2), Other Other 9400 0.39 Functional ≤ 10μM
Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 570 0.49 Functional ≤ 10μM
Z50604-1-O Murid Herpesvirus 1 (cluster #1 Of 1), Other Other 40 0.58 Functional ≤ 10μM
Z50624-1-O Human Adenovirus Type 2 (cluster #1 Of 1), Other Other 3100 0.43 Functional ≤ 10μM
Z80291-2-O MRC5 (Embryonic Lung Fibroblast Cells) (cluster #2 Of 3), Other Other 10000 0.39 Functional ≤ 10μM
Z80335-1-O NHDF (cluster #1 Of 2), Other Other 500 0.49 Functional ≤ 10μM
Z80709-1-O Osteoclast-like (Bone Marrow Cells) (cluster #1 Of 1), Other Other 10000 0.39 Functional ≤ 10μM
Z80942-1-O HEL (Embryonic Lung Cells) (cluster #1 Of 2), Other Other 600 0.48 Functional ≤ 10μM
Z80954-1-O HFF (Foreskin Fibroblasts) (cluster #1 Of 1), Other Other 1900 0.44 ADME/T ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -2.70 -5.05 -52.83 4 9 -1 151 278.181 6 ↓

Analogs

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Popular Name: 4-methoxy-N-[[1-[2-(4-methylphenoxy)ethyl]benzoimidazol-2-yl]methyl]aniline 4-methoxy-N-[[1-[2-(4-methylphen…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50600-1-O Vaccinia Virus (cluster #1 Of 2), Other Other 5500 0.25 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) 5.05 10.9 -9.59 1 5 0 48 387.483 8 ↓
Mid Mid (pH 6-8) 5.05 11.37 -34.48 2 5 1 50 388.491 8 ↓

Analogs

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Popular Name: 3-chloro-N-(4-fluorophenyl)-8-(2-pyridyl)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-amine 3-chloro-N-(4-fluorophenyl)-8-(2…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50600-1-O Vaccinia Virus (cluster #1 Of 2), Other Other 3800 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) 4.74 10.69 -8.63 1 4 0 42 338.773 3 ↓
Lo Low (pH 4.5-6) 4.74 11.14 -31.04 2 4 1 43 339.781 3 ↓

Analogs

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Popular Name: LS-193593 LS-193593

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50515-2-O Human Herpesvirus 2 (cluster #2 Of 2), Other Other 900 0.50 Functional ≤ 10μM
Z50599-1-O Cowpox Virus (cluster #1 Of 1), Other Other 1600 0.48 Functional ≤ 10μM
Z50600-1-O Vaccinia Virus (cluster #1 Of 2), Other Other 300 0.54 Functional ≤ 10μM
Z80954-1-O HFF (Foreskin Fibroblasts) (cluster #1 Of 1), Other Other 1000 0.49 ADME/T ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -2.35 -6.46 -25.45 5 7 0 122 259.287 2 ↓

Analogs

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Popular Name: Acyclovir Acyclovir

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z101794-1-O Felid Herpesvirus 1 (cluster #1 Of 1), Other Other 1000 0.53 Functional ≤ 10μM
Z50515-2-O Human Herpesvirus 2 (cluster #2 Of 2), Other Other 9600 0.44 Functional ≤ 10μM
Z50517-1-O Human Herpesvirus 5 Strain AD169 (cluster #1 Of 2), Other Other 7600 0.45 Functional ≤ 10μM
Z50518-3-O Human Herpesvirus 4 (cluster #3 Of 5), Other Other 6900 0.45 Functional ≤ 10μM
Z50527-1-O Human Herpesvirus 3 (cluster #1 Of 3), Other Other 900 0.53 Functional ≤ 10μM
Z50527-3-O Human Herpesvirus 3 (cluster #3 Of 3), Other Other 4900 0.46 Functional ≤ 10μM
Z50530-1-O Human Herpesvirus 5 (cluster #1 Of 5), Other Other 7500 0.45 Functional ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 90 0.62 Functional ≤ 10μM
Z50600-1-O Vaccinia Virus (cluster #1 Of 2), Other Other 384 0.56 Functional ≤ 10μM
Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 990 0.53 Functional ≤ 10μM
Z50606-1-O Hepatitis B Virus (cluster #1 Of 3), Other Other 20 0.67 Functional ≤ 10μM
Z80040-1-O BHK-21 (Kidney Cells) (cluster #1 Of 1), Other Other 2000 0.50 Functional ≤ 10μM
Z80291-2-O MRC5 (Embryonic Lung Fibroblast Cells) (cluster #2 Of 3), Other Other 5000 0.46 Functional ≤ 10μM
Z80414-1-O Raji (B-lymphoblastic Cells) (cluster #1 Of 3), Other Other 2900 0.48 Functional ≤ 10μM
Z80583-7-O Vero (Kidney Cells) (cluster #7 Of 7), Other Other 7540 0.45 Functional ≤ 10μM
Z80942-1-O HEL (Embryonic Lung Cells) (cluster #1 Of 2), Other Other 900 0.53 Functional ≤ 10μM
Z80954-1-O HFF (Foreskin Fibroblasts) (cluster #1 Of 4), Other Other 8100 0.45 Functional ≤ 10μM
Z81247-5-O HeLa (Cervical Adenocarcinoma Cells) (cluster #5 Of 9), Other Other 8710 0.44 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.61 -0.6 -19.69 4 8 0 119 225.208 4 ↓

Analogs

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Popular Name: N-[2-[4-(cyclohexanecarbonylamino)phenyl]-1H-benzimidazol-5-yl]cyclohexanecarboxamide N-[2-[4-(cyclohexanecarbonylamin…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z101913-1-O Modoc Virus (cluster #1 Of 1), Other Other 50 0.31 Functional ≤ 10μM
Z102079-1-O Simian Virus 40 (cluster #1 Of 1), Other Other 1000 0.25 Functional ≤ 10μM
Z50515-1-O Human Herpesvirus 2 (cluster #1 Of 2), Other Other 170 0.29 Functional ≤ 10μM
Z50600-1-O Vaccinia Virus (cluster #1 Of 2), Other Other 200 0.28 Functional ≤ 10μM
Z50645-1-O Murine Hepatitis Virus (cluster #1 Of 1), Other Other 20 0.33 Functional ≤ 10μM
Z50651-1-O Vesicular Stomatitis Virus (cluster #1 Of 2), Other Other 1000 0.25 Functional ≤ 10μM
Z50665-1-O Enterovirus (cluster #1 Of 1), Other Other 160 0.29 Functional ≤ 10μM
Z50795-1-O San Angelo Virus (cluster #1 Of 1), Other Other 200 0.28 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.46 11.57 -17.57 3 6 0 87 444.579 5 ↓
Lo Low (pH 4.5-6) 6.46 12 -36.98 4 6 1 88 445.587 5 ↓

Analogs

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Popular Name: 9-[(S)-3-Hydroxy-2-(phosphonomethoxy)propyl]adenine 9-[(S)-3-Hydroxy-2-(phosphonomet…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z101697-1-O Camelpox Virus (cluster #1 Of 1), Other Other 500 0.44 Functional ≤ 10μM
Z102131-1-O Vaccinia Virus Copenhagen (cluster #1 Of 1), Other Other 2700 0.39 Functional ≤ 10μM
Z102132-1-O Vaccinia Virus WR (cluster #1 Of 1), Other Other 6500 0.36 Functional ≤ 10μM
Z50517-1-O Human Herpesvirus 5 Strain AD169 (cluster #1 Of 2), Other Other 80 0.50 Functional ≤ 10μM
Z50530-1-O Human Herpesvirus 5 (cluster #1 Of 5), Other Other 820 0.43 Functional ≤ 10μM
Z50599-1-O Cowpox Virus (cluster #1 Of 1), Other Other 4000 0.38 Functional ≤ 10μM
Z50599-1-O Cowpox Virus (cluster #1 Of 1), Other Other 5000 0.37 Functional ≤ 10μM
Z50600-1-O Vaccinia Virus (cluster #1 Of 2), Other Other 2700 0.39 Functional ≤ 10μM
Z50600-1-O Vaccinia Virus (cluster #1 Of 2), Other Other 3500 0.38 Functional ≤ 10μM
Z50604-1-O Murid Herpesvirus 1 (cluster #1 Of 1), Other Other 160 0.48 Functional ≤ 10μM
Z50606-1-O Hepatitis B Virus (cluster #1 Of 3), Other Other 1200 0.41 Functional ≤ 10μM
Z50624-1-O Human Adenovirus Type 2 (cluster #1 Of 1), Other Other 630 0.43 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) -1.63 -1.53 -55.96 4 10 -1 159 302.207 6 ↓
Mid Mid (pH 6-8) -1.63 -0.38 -140.45 3 10 -2 162 301.199 6 ↓

Analogs

3872402
3872402
12503434
12503434
13518137
13518137
13704060
13704060
26647802
26647802

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Popular Name: Brivudine Brivudine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KITH-1-E Thymidine Kinase (cluster #1 Of 2), Eukaryotic Eukaryotes 100 0.52 Binding ≤ 10μM
KITH-1-V Thymidine Kinase (cluster #1 Of 1), Viral Viruses 300 0.48 Binding ≤ 10μM
Z50515-1-O Human Herpesvirus 2 (cluster #1 Of 2), Other Other 76 0.52 Functional ≤ 10μM
Z50527-1-O Human Herpesvirus 3 (cluster #1 Of 3), Other Other 8 0.60 Functional ≤ 10μM
Z50530-1-O Human Herpesvirus 5 (cluster #1 Of 5), Other Other 16 0.57 Functional ≤ 10μM
Z50600-1-O Vaccinia Virus (cluster #1 Of 2), Other Other 4000 0.40 Functional ≤ 10μM
Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 80 0.52 Functional ≤ 10μM
Z80942-1-O HEL (Embryonic Lung Cells) (cluster #1 Of 2), Other Other 5 0.61 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.94 -2.42 -16.76 3 7 0 105 333.138 3 ↓
Hi High (pH 8-9.5) -0.48 -5.09 -53.72 2 7 -1 108 332.13 3 ↓

Analogs

19891727
19891727
19891730
19891730

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Popular Name: Bax channel blocker Bax channel blocker

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50600-1-O Vaccinia Virus (cluster #1 Of 2), Other Other 6300 0.29 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 520 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) 3.79 7.51 -48.02 3 4 1 42 468.213 4 ↓
Hi High (pH 8-9.5) 3.79 5.24 -8.55 2 4 0 40 467.205 4 ↓
Mid Mid (pH 6-8) 3.79 6.6 -46.41 3 4 1 45 468.213 4 ↓

Analogs

19891727
19891727
19891730
19891730

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Popular Name: Bax channel blocker Bax channel blocker

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50600-1-O Vaccinia Virus (cluster #1 Of 2), Other Other 6300 0.29 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 520 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) 3.79 7.49 -48.04 3 4 1 42 468.213 4 ↓
Hi High (pH 8-9.5) 3.79 5.15 -8.46 2 4 0 40 467.205 4 ↓
Mid Mid (pH 6-8) 3.79 6.5 -46.29 3 4 1 45 468.213 4 ↓

Analogs

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Popular Name: [(1S)-1-[(2,6-diaminopyrimidin-4-yl)oxymethyl]-2-hydroxy-ethoxy]methylphosphonic [(1S)-1-[(2,6-diaminopyrimidin-4…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50515-2-O Human Herpesvirus 2 (cluster #2 Of 2), Other Other 0 0.00 Functional ≤ 10μM
Z50527-3-O Human Herpesvirus 3 (cluster #3 Of 3), Other Other 240 0.49 Functional ≤ 10μM
Z50530-4-O Human Herpesvirus 5 (cluster #4 Of 5), Other Other 0 0.00 Functional ≤ 10μM
Z50600-1-O Vaccinia Virus (cluster #1 Of 2), Other Other 0 0.00 Functional ≤ 10μM
Z50602-5-O Human Herpesvirus 1 (cluster #5 Of 5), Other Other 0 0.00 Functional ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 0 0.00 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) -2.11 -4.44 -56.47 6 10 -1 177 293.196 7 ↓
Mid Mid (pH 6-8) -2.11 -3.29 -137.66 5 10 -2 180 292.188 7 ↓
Lo Low (pH 4.5-6) -2.11 -3.95 -67.07 7 10 0 178 294.204 7 ↓

Analogs

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Popular Name: ethyl 3-[4-(2-ethoxy-2-oxoethyl)-2-(hydroxyiminomethyl)-1H-pyrrol-3-yl]propanoate hydrochloride ethyl 3-[4-(2-ethoxy-2-oxoethyl)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LEF-1-B Anthrax Lethal Factor (cluster #1 Of 2), Bacterial Bacteria 5900 0.35 Binding ≤ 10μM
Z50600-1-O Vaccinia Virus (cluster #1 Of 2), Other Other 3800 0.36 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) 2.41 5.6 -12.18 2 7 0 101 296.323 10 ↓

Analogs

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Popular Name: 3-[(3-carbethoxy-7,8-dimethyl-quinolin-1-ium-4-yl)amino]propyl-dimethyl-ammonium 3-[(3-carbethoxy-7,8-dimethyl-qu…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50600-1-O Vaccinia Virus (cluster #1 Of 2), Other Other 5000 0.31 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.32 1.94 -78.64 3 5 2 56 331.46 8 ↓

Analogs

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Popular Name: methyl methyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50600-1-O Vaccinia Virus (cluster #1 Of 2), Other Other 9600 0.37 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) 3.40 5.96 -10.95 1 4 0 59 253.257 2 ↓

Analogs

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Popular Name: 1-(3,6-dichloro-9H-carbazol-9-yl)-3-(dimethylamino)propan-2-ol 1-(3,6-dichloro-9H-carbazol-9-yl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50600-1-O Vaccinia Virus (cluster #1 Of 2), 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) 4.23 -0.48 -47.98 2 3 1 29 338.258 4 ↓

Analogs

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Popular Name: 1-(3,6-dichloro-9H-carbazol-9-yl)-3-(dimethylamino)propan-2-ol 1-(3,6-dichloro-9H-carbazol-9-yl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50600-1-O Vaccinia Virus (cluster #1 Of 2), 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) 4.23 -0.52 -48.03 2 3 1 29 338.258 4 ↓

Analogs

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Popular Name: 11H-3-Benzylaminopyrido(3,2-a)carbazole hydrochloride; 11H-Pyrido(3,2-a)carbazol-3-amine, N-(phenylmethyl)-, monohydrochloride; LS-133269; N-(Phenylmethyl)-11H-pyrido(3,2-a)carbazol-3-amine monohydrochloride 11H-3-Benzylaminopyrido(3,2-a)ca…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50600-1-O Vaccinia Virus (cluster #1 Of 2), Other Other 10000 0.28 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) 5.33 -2.31 -9.29 2 3 0 40 323.399 3 ↓

Analogs

5055225
5055225
5055226
5055226

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Popular Name: N-[2-(2,6-dimethyl-1-piperidyl)ethyl]-phenyl-BLAHamine N-[2-(2,6-dimethyl-1-piperidyl)e…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50600-1-O Vaccinia Virus (cluster #1 Of 2), Other Other 7300 0.24 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) 5.06 -0.29 -39.44 2 6 1 59 401.538 5 ↓

Analogs

5055226
5055226
5055224
5055224

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Popular Name: N-[2-(2,6-dimethyl-1-piperidyl)ethyl]-phenyl-BLAHamine N-[2-(2,6-dimethyl-1-piperidyl)e…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50600-1-O Vaccinia Virus (cluster #1 Of 2), Other Other 7300 0.24 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) 5.06 -0.19 -39.62 2 6 1 59 401.538 5 ↓

Analogs

5055224
5055224

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(2,6-dimethyl-1-piperidyl)ethyl]-phenyl-BLAHamine N-[2-(2,6-dimethyl-1-piperidyl)e…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50600-1-O Vaccinia Virus (cluster #1 Of 2), Other Other 7300 0.24 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) 5.06 -0.16 -39.6 2 6 1 59 401.538 5 ↓

Analogs

639640
639640
3157345
3157345
3157346
3157346

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3,6-dibromo-9H-carbazol-9-yl)propane-1,2-diol 3-(3,6-dibromo-9H-carbazol-9-yl)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50600-1-O Vaccinia Virus (cluster #1 Of 2), Other Other 10000 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) 3.83 4.86 -11 2 3 0 45 399.082 3 ↓

Analogs

3157345
3157345
3157346
3157346
639638
639638

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3,6-dibromo-9H-carbazol-9-yl)propane-1,2-diol 3-(3,6-dibromo-9H-carbazol-9-yl)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50600-1-O Vaccinia Virus (cluster #1 Of 2), Other Other 10000 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) 3.83 4.86 -11.01 2 3 0 45 399.082 3 ↓

Analogs

4938403
4938403

Draw Identity 99% 90% 80% 70%

Popular Name: BRD-K05039554-001-01-6 BRD-K05039554-001-01-6

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50600-1-O Vaccinia Virus (cluster #1 Of 2), Other Other 10000 0.28 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) 4.27 9.1 -47.03 2 4 1 46 374.917 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-(4-ethylpiperazin-1-yl)phenyl]benzo[g]quinolin-4-amine N-[4-(4-ethylpiperazin-1-yl)phen…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50600-1-O Vaccinia Virus (cluster #1 Of 2), Other Other 500 0.30 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) 5.70 12.92 -75.96 3 4 2 34 384.527 4 ↓
Hi High (pH 8-9.5) 5.70 10.29 -8.57 1 4 0 31 382.511 4 ↓
Mid Mid (pH 6-8) 5.70 10.69 -29.45 2 4 1 33 383.519 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: BRD-K37264919-001-10-3 BRD-K37264919-001-10-3

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50600-1-O Vaccinia Virus (cluster #1 Of 2), Other Other 5900 0.23 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 13.97 -44.58 2 8 1 78 435.552 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: BRD-K68968134-001-01-9 BRD-K68968134-001-01-9

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50600-1-O Vaccinia Virus (cluster #1 Of 2), Other Other 6000 0.30 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) 4.57 -0.65 -89.4 3 3 2 30 321.468 4 ↓

Analogs

34956093
34956093
41722125
41722125

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[3-[4-(bromomethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyridine 4-[3-[4-(bromomethyl)phenyl]-1,2…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50600-1-O Vaccinia Virus (cluster #1 Of 2), Other Other 1300 0.43 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) 3.14 -1.07 -7.46 0 4 0 51 316.158 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4,6,8-trimethyl-N-(4,4,6-trimethyl-1H-pyrimidin-2-yl)quinazolin-2-amine 4,6,8-trimethyl-N-(4,4,6-trimeth…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50466-2-O Trypanosoma Cruzi (cluster #2 Of 8), Other Other 6000 0.32 Functional ≤ 10μM
Z50600-1-O Vaccinia Virus (cluster #1 Of 2), Other Other 5300 0.32 Functional ≤ 10μM
Z50725-7-O Trypanosoma Brucei Rhodesiense (cluster #7 Of 7), Other Other 1000 0.37 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) 4.32 12.63 -36.95 2 5 1 64 310.425 2 ↓
Hi High (pH 8-9.5) 1.22 12.49 -16.64 2 5 0 64 309.417 2 ↓
Mid Mid (pH 6-8) 1.41 12.63 -13.25 2 5 0 64 309.417 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-N-(2-dimethylaminoethyl)-N-(2-furylmethyl)-8-methyl-thieno[4,5-c]quinoline-2-carboxamide 4-chloro-N-(2-dimethylaminoethyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50600-1-O Vaccinia Virus (cluster #1 Of 2), Other Other 10000 0.24 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) 4.92 11.44 -62.68 1 5 1 51 428.965 6 ↓

Analogs

4178903
4178903

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(2-fluorophenyl)-[(4-methyl-2-pyridyl)amino]methyl]quinolin-8-ol 7-[(2-fluorophenyl)-[(4-methyl-2…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50600-1-O Vaccinia Virus (cluster #1 Of 2), Other Other 2900 0.29 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) 4.28 -1.32 -32.42 3 4 1 59 360.412 4 ↓
Lo Low (pH 4.5-6) 4.28 -1.13 -76.85 4 4 2 60 361.42 4 ↓

Analogs

4178900
4178900

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(2-fluorophenyl)-[(4-methyl-2-pyridyl)amino]methyl]quinolin-8-ol 7-[(2-fluorophenyl)-[(4-methyl-2…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50600-1-O Vaccinia Virus (cluster #1 Of 2), Other Other 2900 0.29 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) 4.28 8.83 -36.09 3 4 1 59 360.412 4 ↓
Hi High (pH 8-9.5) 4.28 8.35 -11.13 2 4 0 58 359.404 4 ↓

Analogs

537850
537850

Draw Identity 99% 90% 80% 70%

Popular Name: Idoxuridine Idoxuridine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KITH-1-E Thymidine Kinase (cluster #1 Of 2), Eukaryotic Eukaryotes 90 0.58 Binding ≤ 10μM
A3RLP8-1-V Thymidine Kinase (cluster #1 Of 1), Viral Viruses 1500 0.48 Binding ≤ 10μM
Z50602-1-O Human Herpesvirus 1 (cluster #1 Of 2), Other Other 400 0.53 Binding ≤ 10μM
Z50515-1-O Human Herpesvirus 2 (cluster #1 Of 2), Other Other 3980 0.44 Functional ≤ 10μM
Z50599-1-O Cowpox Virus (cluster #1 Of 1), Other Other 400 0.53 Functional ≤ 10μM
Z50600-1-O Vaccinia Virus (cluster #1 Of 2), Other Other 7100 0.42 Functional ≤ 10μM
Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 2800 0.46 Functional ≤ 10μM
Z80208-1-O L5178Y (Lymphoma Cells) (cluster #1 Of 2), Other Other 5400 0.43 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.80 -3.35 -14.11 3 7 0 105 354.1 2 ↓
Hi High (pH 8-9.5) -0.34 -6.06 -51.55 2 7 -1 108 353.092 2 ↓

Analogs

5390388
5390388
5390389
5390389
5390390
5390390
1793
1793

Draw Identity 99% 90% 80% 70%

Popular Name: Neplanocin A Neplanocin A

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SAHH-1-E Adenosylhomocysteinase (cluster #1 Of 1), Eukaryotic Eukaryotes 50 0.54 Binding ≤ 10μM
Z50425-15-O Plasmodium Falciparum (cluster #15 Of 22), Other Other 200 0.49 Functional ≤ 10μM
Z50599-1-O Cowpox Virus (cluster #1 Of 1), Other Other 8400 0.37 Functional ≤ 10μM
Z50600-1-O Vaccinia Virus (cluster #1 Of 2), Other Other 80 0.52 Functional ≤ 10μM
Z81077-1-O KATO III Cell Line (cluster #1 Of 1), Other Other 220 0.49 Functional ≤ 10μM
Z81137-1-O L929 (Fibroblast Cells) (cluster #1 Of 2), Other Other 5 0.61 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 -9.46 -16.47 5 8 0 130 263.257 2 ↓
Lo Low (pH 4.5-6) -4.51 -9.3 -33.14 6 8 1 132 264.265 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ADEFOVIR DIPIVOXIL ADEFOVIR DIPIVOXIL

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z101682-1-O BK Polyomavirus (cluster #1 Of 2), Other Other 700 0.25 Functional ≤ 10μM
Z50600-1-O Vaccinia Virus (cluster #1 Of 2), Other Other 5100 0.22 Functional ≤ 10μM
Z50606-1-O Hepatitis B Virus (cluster #1 Of 3), Other Other 9800 0.21 Functional ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 180 0.28 Functional ≤ 10μM
Z50658-2-O Human Immunodeficiency Virus 2 (cluster #2 Of 4), Other Other 75 0.29 Functional ≤ 10μM
Z80076-1-O CEM-SS (T-cell Leukemia) (cluster #1 Of 5), Other Other 40 0.30 Functional ≤ 10μM
Z80291-2-O MRC5 (Embryonic Lung Fibroblast Cells) (cluster #2 Of 3), Other Other 910 0.25 Functional ≤ 10μM
Z80295-2-O MT4 (Lymphocytes) (cluster #2 Of 8), Other Other 80 0.29 Functional ≤ 10μM
Z80583-7-O Vero (Kidney Cells) (cluster #7 Of 7), Other Other 870 0.25 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) 2.67 10.58 -21.49 2 13 0 167 501.477 15 ↓

Parameters Provided:

target.name = Z50600-1-O
target.type = F10
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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'Z50600-1-O' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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