UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

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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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 ↓

Analogs

17002582
17002582

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Popular Name: SANGIVAMYCIN SANGIVAMYCIN

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADK-1-E Adenosine Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 470 0.40 Binding ≤ 10μM
RK-1-E Rhodopsin Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 180 0.43 Binding ≤ 10μM
Z50530-1-O Human Herpesvirus 5 (cluster #1 Of 5), Other Other 30 0.48 Functional ≤ 10μM
Z50530-1-O Human Herpesvirus 5 (cluster #1 Of 5), Other Other 600 0.40 Functional ≤ 10μM
Z80954-1-O HFF (Foreskin Fibroblasts) (cluster #1 Of 4), Other Other 10 0.51 Functional ≤ 10μM
Z80954-1-O HFF (Foreskin Fibroblasts) (cluster #1 Of 4), Other Other 8000 0.32 Functional ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 80 0.45 Functional ≤ 10μM
Z80193-3-O L1210 (Lymphocytic Leukemia Cells) (cluster #3 Of 4), Other Other 3 0.54 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) -2.18 -13.01 -18.69 7 10 0 169 309.282 3 ↓

Analogs

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Popular Name: BERBERINE CHLORIDE BERBERINE CHLORIDE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 374 0.36 Binding ≤ 10μM
CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 9200 0.28 Binding ≤ 10μM
Z50420-2-O Trypanosoma Brucei Brucei (cluster #2 Of 7), Other Other 1100 0.33 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 800 0.34 Functional ≤ 10μM
Z50426-6-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #6 Of 9), Other Other 968 0.34 Functional ≤ 10μM
Z50530-1-O Human Herpesvirus 5 (cluster #1 Of 5), Other Other 680 0.35 Functional ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 130 0.39 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 6270 0.29 Functional ≤ 10μM
Z81115-1-O KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other Other 7320 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) 0.20 8.91 -32.71 0 5 1 41 336.367 2 ↓

Analogs

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Popular Name: vir vir

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50517-1-O Human Herpesvirus 5 Strain AD169 (cluster #1 Of 2), Other Other 5 0.28 Functional ≤ 10μM
Z50530-1-O Human Herpesvirus 5 (cluster #1 Of 5), Other Other 6 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) 1.36 16.29 -35.15 1 8 0 80 572.559 7 ↓
Hi High (pH 8-9.5) 5.58 15.59 -50.87 0 8 -1 81 571.551 8 ↓
Lo Low (pH 4.5-6) 1.36 14.29 -31.58 2 8 1 77 573.567 7 ↓

Analogs

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Popular Name: 2,5,6-trichloro-1H-benzo[d]imidazole 2,5,6-trichloro-1H-benzo[d]imida…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50530-3-O Human Herpesvirus 5 (cluster #3 Of 5), Other Other 6400 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) 3.69 -1.44 -4.68 1 2 0 28 221.474 0 ↓

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: 1-(3,5-dichloro-4-pyridinyl)-4-piperidinecarboxamide 1-(3,5-dichloro-4-pyridinyl)-4-p…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50517-1-O Human Herpesvirus 5 Strain AD169 (cluster #1 Of 2), Other Other 5000 0.44 Functional ≤ 10μM
Z50530-3-O Human Herpesvirus 5 (cluster #3 Of 5), Other Other 3500 0.45 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) 1.90 1.8 -10.22 2 4 0 59 274.151 2 ↓

Analogs

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Popular Name: Ganciclovir Ganciclovir

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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 8100 0.40 Functional ≤ 10μM
Z50515-2-O Human Herpesvirus 2 (cluster #2 Of 2), Other Other 60 0.56 Functional ≤ 10μM
Z50517-1-O Human Herpesvirus 5 Strain AD169 (cluster #1 Of 2), Other Other 990 0.47 Functional ≤ 10μM
Z50518-3-O Human Herpesvirus 4 (cluster #3 Of 5), Other Other 5000 0.41 Functional ≤ 10μM
Z50527-3-O Human Herpesvirus 3 (cluster #3 Of 3), Other Other 590 0.48 Functional ≤ 10μM
Z50529-2-O Cytomegalovirus (cluster #2 Of 2), Other Other 8800 0.39 Functional ≤ 10μM
Z50530-1-O Human Herpesvirus 5 (cluster #1 Of 5), Other Other 990 0.47 Functional ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 500 0.49 Functional ≤ 10μM
Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 9000 0.39 Functional ≤ 10μM
Z50604-1-O Murid Herpesvirus 1 (cluster #1 Of 1), Other Other 5500 0.41 Functional ≤ 10μM
Z50606-1-O Hepatitis B Virus (cluster #1 Of 3), Other Other 4000 0.42 Functional ≤ 10μM
Z80253-1-O MEF (Embryonic Fibroblast Cells) (cluster #1 Of 1), Other Other 5000 0.41 Functional ≤ 10μM
Z80291-2-O MRC5 (Embryonic Lung Fibroblast Cells) (cluster #2 Of 3), Other Other 9400 0.39 Functional ≤ 10μM
Z80823-1-O E6SM (Embryonic Skin-muscle Fibroblast Cells) (cluster #1 Of 1), Other Other 1 0.70 Functional ≤ 10μM
Z80942-1-O HEL (Embryonic Lung Cells) (cluster #1 Of 2), Other Other 900 0.47 Functional ≤ 10μM
Z80943-1-O HEL 299 (cluster #1 Of 1), Other Other 630 0.48 Functional ≤ 10μM
Z80954-1-O HFF (Foreskin Fibroblasts) (cluster #1 Of 4), Other Other 8400 0.39 Functional ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 3500 0.42 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) -2.16 -1.32 -22.09 5 9 0 139 255.234 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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: 2-(3-Hydroxy-propyl)-7-methyl-4-oxo-4,7-dihydro-thieno[2,3-b]pyridine-5-carboxylicacid4-chloro-benzylamide 2-(3-Hydroxy-propyl)-7-methyl-4-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DPOL-4-V Human Herpesvirus 6 DNA Polymerase (cluster #4 Of 4), Viral Viruses 460 0.34 Binding ≤ 10μM
Z50530-1-O Human Herpesvirus 5 (cluster #1 Of 5), Other Other 600 0.34 Functional ≤ 10μM
Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 7), Other Other 3000 0.30 Functional ≤ 10μM
Z80954-1-O HFF (Foreskin Fibroblasts) (cluster #1 Of 4), Other Other 90 0.38 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.80 -2.66 -29.41 2 5 0 71 390.892 6 ↓

Analogs

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Popular Name: 5-Ethynyl-2'-deoxyuridine 5-Ethynyl-2'-deoxyuridine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50517-1-O Human Herpesvirus 5 Strain AD169 (cluster #1 Of 2), Other Other 1200 0.46 Functional ≤ 10μM
Z50527-1-O Human Herpesvirus 3 (cluster #1 Of 3), Other Other 810 0.47 Functional ≤ 10μM
Z50530-1-O Human Herpesvirus 5 (cluster #1 Of 5), Other Other 850 0.47 Functional ≤ 10μM
Z80136-1-O FM3A (Breast Carcinoma Cells) (cluster #1 Of 6), Other Other 390 0.50 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 400 0.50 Functional ≤ 10μM
Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 4400 0.42 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) -2.12 -6.04 -16.54 3 7 0 104 252.226 2 ↓

Analogs

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Popular Name: 114088-58-3; 9-((2-Phosphonylmethoxy)ethyl)guanine; C11184; PMEG 114088-58-3; 9-((2-Phosphonylmet…

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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 5500 0.39 Functional ≤ 10μM
Z50515-2-O Human Herpesvirus 2 (cluster #2 Of 2), Other Other 1100 0.44 Functional ≤ 10μM
Z50530-4-O Human Herpesvirus 5 (cluster #4 Of 5), Other Other 90 0.52 Functional ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 200 0.49 Functional ≤ 10μM
Z80291-2-O MRC5 (Embryonic Lung Fibroblast Cells) (cluster #2 Of 3), Other Other 90 0.52 Functional ≤ 10μM
Z80295-2-O MT4 (Lymphocytes) (cluster #2 Of 8), Other Other 200 0.49 Functional ≤ 10μM
Z80472-1-O SiHa (Cervical Squamous Cell Carcinoma) (cluster #1 Of 2), Other Other 8970 0.37 Functional ≤ 10μM
Z80583-7-O Vero (Kidney Cells) (cluster #7 Of 7), Other Other 1100 0.44 Functional ≤ 10μM
Z80874-7-O CEM (T-cell Leukemia) (cluster #7 Of 7), Other Other 200 0.49 Functional ≤ 10μM
Z81247-5-O HeLa (Cervical Adenocarcinoma Cells) (cluster #5 Of 9), Other Other 2160 0.42 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) -2.14 -0.85 -60.55 4 10 -1 159 288.18 5 ↓

Analogs

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Popular Name: 7-Deazaadenosine 7-Deazaadenosine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADK-1-E Adenosine Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.37 Binding ≤ 10μM
Z50076-1-O Poliovirus (cluster #1 Of 2), Other Other 30 0.55 Functional ≤ 10μM
Z50530-1-O Human Herpesvirus 5 (cluster #1 Of 5), Other Other 500 0.46 Functional ≤ 10μM
Z50530-1-O Human Herpesvirus 5 (cluster #1 Of 5), Other Other 500 0.46 Functional ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 60 0.53 Functional ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 60 0.53 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 40 0.55 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 68 0.53 Functional ≤ 10μM
Z80945-1-O HEp-2 (Laryngeal Carcinoma Cells) (cluster #1 Of 4), Other Other 2 0.64 Functional ≤ 10μM
Z80954-1-O HFF (Foreskin Fibroblasts) (cluster #1 Of 4), Other Other 400 0.47 Functional ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 1000 0.44 Functional ≤ 10μM
Z80193-3-O L1210 (Lymphocytic Leukemia Cells) (cluster #3 Of 4), Other Other 40 0.55 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) -0.93 -3.88 -15.82 5 8 0 127 266.257 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ARCYRIAFLAVIN A ARCYRIAFLAVIN A

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNB1-2-E G2/mitotic-specific Cyclin B1 (cluster #2 Of 2), Eukaryotic Eukaryotes 1130 0.33 Binding ≤ 10μM
CCNB2-2-E G2/mitotic-specific Cyclin B2 (cluster #2 Of 2), Eukaryotic Eukaryotes 1130 0.33 Binding ≤ 10μM
CCNB3-2-E G2/mitotic-specific Cyclin B3 (cluster #2 Of 2), Eukaryotic Eukaryotes 1130 0.33 Binding ≤ 10μM
CCNE1-2-E G1/S-specific Cyclin E1 (cluster #2 Of 2), Eukaryotic Eukaryotes 900 0.34 Binding ≤ 10μM
CCNE2-2-E G1/S-specific Cyclin E2 (cluster #2 Of 2), Eukaryotic Eukaryotes 900 0.34 Binding ≤ 10μM
CDK1-3-E Cyclin-dependent Kinase 1 (cluster #3 Of 4), Eukaryotic Eukaryotes 1130 0.33 Binding ≤ 10μM
CDK2-2-E Cyclin-dependent Kinase 2 (cluster #2 Of 5), Eukaryotic Eukaryotes 900 0.34 Binding ≤ 10μM
KCC2A-1-E CaM Kinase II Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 25 0.43 Binding ≤ 10μM
KCC2B-1-E CaM Kinase II Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 25 0.43 Binding ≤ 10μM
KCC2D-1-E CaM Kinase II Delta (cluster #1 Of 1), Eukaryotic Eukaryotes 25 0.43 Binding ≤ 10μM
KCC2G-1-E CaM Kinase II Gamma (cluster #1 Of 1), Eukaryotic Eukaryotes 25 0.43 Binding ≤ 10μM
KPCA-1-E Protein Kinase C Alpha (cluster #1 Of 6), Eukaryotic Eukaryotes 550 0.35 Binding ≤ 10μM
KPCB-1-E Protein Kinase C Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 550 0.35 Binding ≤ 10μM
KPCD-1-E Protein Kinase C Delta (cluster #1 Of 4), Eukaryotic Eukaryotes 550 0.35 Binding ≤ 10μM
KPCD1-2-E Protein Kinase C Mu (cluster #2 Of 3), Eukaryotic Eukaryotes 550 0.35 Binding ≤ 10μM
KPCD3-2-E Protein Kinase C Nu (cluster #2 Of 3), Eukaryotic Eukaryotes 550 0.35 Binding ≤ 10μM
KPCE-1-E Protein Kinase C Epsilon (cluster #1 Of 5), Eukaryotic Eukaryotes 550 0.35 Binding ≤ 10μM
KPCG-1-E Protein Kinase C Gamma (cluster #1 Of 4), Eukaryotic Eukaryotes 550 0.35 Binding ≤ 10μM
KPCI-2-E Protein Kinase C Iota (cluster #2 Of 3), Eukaryotic Eukaryotes 550 0.35 Binding ≤ 10μM
KPCL-2-E Protein Kinase C Eta (cluster #2 Of 4), Eukaryotic Eukaryotes 550 0.35 Binding ≤ 10μM
KPCT-1-E Protein Kinase C Theta (cluster #1 Of 3), Eukaryotic Eukaryotes 550 0.35 Binding ≤ 10μM
KPCZ-1-E Protein Kinase C Zeta (cluster #1 Of 5), Eukaryotic Eukaryotes 550 0.35 Binding ≤ 10μM
Z104295-1-O Cyclin-dependent Kinase 4/cyclin D1 (cluster #1 Of 2), Other Other 163 0.38 Binding ≤ 10μM
Z50530-1-O Human Herpesvirus 5 (cluster #1 Of 5), Other Other 200 0.38 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 4000 0.30 Functional ≤ 10μM
Z80928-5-O HCT-116 (Colon Carcinoma Cells) (cluster #5 Of 9), Other Other 850 0.34 Functional ≤ 10μM
Z81024-8-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #8 Of 8), Other Other 590 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) 3.75 5.67 -11.48 3 5 0 82 325.327 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-7-(2-hydroxyethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide 4-amino-7-(2-hydroxyethoxymethyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50530-1-O Human Herpesvirus 5 (cluster #1 Of 5), Other Other 8800 0.39 Functional ≤ 10μM
Z80954-1-O HFF (Foreskin Fibroblasts) (cluster #1 Of 4), Other Other 8800 0.39 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 -8.25 -15.91 5 7 0 112 267.314 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-1-(2-hydroxyethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carbothioamide 4-amino-1-(2-hydroxyethoxymethyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50530-1-O Human Herpesvirus 5 (cluster #1 Of 5), Other Other 2500 0.44 Functional ≤ 10μM
Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 9000 0.39 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) -1.02 -9.7 -16.77 5 8 0 125 268.302 5 ↓

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

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-5-nitro-1H-benzo[d]imidazole 2-chloro-5-nitro-1H-benzo[d]imid…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50530-3-O Human Herpesvirus 5 (cluster #3 Of 5), Other Other 6000 0.56 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.36 4.16 -28.1 0 5 -1 73 196.573 1 ↓
Ref Reference (pH 7) 2.36 4.61 -6.22 1 5 0 75 197.581 1 ↓
Mid Mid (pH 6-8) 2.36 4.17 -28.26 0 5 -1 73 196.573 1 ↓

Analogs

7992842
7992842
13099130
13099130

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Popular Name: Triciribine Triciribine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72547-1-V Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral Viruses 40 0.45 Binding ≤ 10μM
Z50530-1-O Human Herpesvirus 5 (cluster #1 Of 5), Other Other 2500 0.34 Functional ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 90 0.43 Functional ≤ 10μM
Z50609-2-O Simian Immunodeficiency Virus (cluster #2 Of 2), Other Other 60 0.44 Functional ≤ 10μM
Z50658-1-O Human Immunodeficiency Virus 2 (cluster #1 Of 4), Other Other 6 0.50 Functional ≤ 10μM
Z80169-1-O Huh-7 (Hepatocellular Carcinoma) (cluster #1 Of 1), Other Other 2000 0.35 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 35 0.45 Functional ≤ 10μM
Z80954-1-O HFF (Foreskin Fibroblasts) (cluster #1 Of 4), Other Other 2500 0.34 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) -1.07 -3.05 -19.05 5 10 0 144 320.309 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

8730153
8730153

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Popular Name: 5,6-dibromo-2-chloro-1H-1,3-benzodiazole 5,6-dibromo-2-chloro-1H-1,3-benz…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50530-3-O Human Herpesvirus 5 (cluster #3 Of 5), Other Other 8500 0.59 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) 3.95 -2.6 -4.63 1 2 0 28 310.376 0 ↓

Analogs

6119306
6119306
6119307
6119307
6119312
6119312
1232
1232

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Popular Name: 2-Amino-9-((1R,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl)-1H-purin-6(9H)-one 2-Amino-9-((1R,2R,3S)-2,3-bis(hy…

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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 40 0.55 Functional ≤ 10μM
Z50527-3-O Human Herpesvirus 3 (cluster #3 Of 3), Other Other 20 0.57 Functional ≤ 10μM
Z50530-1-O Human Herpesvirus 5 (cluster #1 Of 5), Other Other 2000 0.42 Functional ≤ 10μM
Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 40 0.55 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.26 -8.47 -19.92 5 8 0 130 265.273 3 ↓

Analogs

6119307
6119307
6119312
6119312
3781393
3781393

Draw Identity 99% 90% 80% 70%

Popular Name: Lobucavir Lobucavir

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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 40 0.55 Functional ≤ 10μM
Z50527-3-O Human Herpesvirus 3 (cluster #3 Of 3), Other Other 20 0.57 Functional ≤ 10μM
Z50530-1-O Human Herpesvirus 5 (cluster #1 Of 5), Other Other 2000 0.42 Functional ≤ 10μM
Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 40 0.55 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.26 -8.8 -18.41 5 8 0 130 265.273 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Arctigenin Arctigenin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MP2K1-3-E Dual Specificity Mitogen-activated Protein Kinase Kinase 1 (cluster #3 Of 4), Eukaryotic Eukaryotes 1 0.47 Binding ≤ 10μM
Z50530-1-O Human Herpesvirus 5 (cluster #1 Of 5), Other Other 2100 0.29 Functional ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 420 0.33 Functional ≤ 10μM
Z80418-2-O RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #2 Of 9), Other Other 10 0.41 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.22 7.53 -17.7 1 6 0 74 372.417 7 ↓

Analogs

5988
5988

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Popular Name: Helioxanthin Helioxanthin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50529-1-O Cytomegalovirus (cluster #1 Of 2), Other Other 7300 0.28 Functional ≤ 10μM
Z50530-1-O Human Herpesvirus 5 (cluster #1 Of 5), Other Other 7300 0.28 Functional ≤ 10μM
Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 2000 0.31 Functional ≤ 10μM
Z50606-2-O Hepatitis B Virus (cluster #2 Of 3), Other Other 160 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) 4.19 0.67 -11.9 0 6 0 63 348.31 1 ↓

Analogs

39127108
39127108
39127121
39127121
34322938
34322938
34323898
34323898

Draw Identity 99% 90% 80% 70%

Popular Name: Furo[2,3-b]pyridine-5-carboxamide, N-[(4-chlorophenyl)methyl]-4,7-dihydro-2-[[[(2R)-2-hydroxy-2-pyrazinylethyl]methylamino]methyl]-7-methyl-4-oxo- (9CI) Furo[2,3-b]pyridine-5-carboxamid…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50530-1-O Human Herpesvirus 5 (cluster #1 Of 5), Other Other 28 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) 1.49 3.81 -17.11 2 9 0 113 481.94 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Adefovir Adefovir

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z102020-1-O Porcine Endogenous Retrovirus (cluster #1 Of 1), Other Other 3400 0.43 Functional ≤ 10μM
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 5000 0.41 Functional ≤ 10μM
Z50530-1-O Human Herpesvirus 5 (cluster #1 Of 5), Other Other 0 0.00 Functional ≤ 10μM
Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 200 0.52 Functional ≤ 10μM
Z50606-1-O Hepatitis B Virus (cluster #1 Of 3), Other Other 7700 0.40 Functional ≤ 10μM
Z50607-2-O Human Immunodeficiency Virus 1 (cluster #2 Of 10), Other Other 7900 0.40 Functional ≤ 10μM
Z50611-2-O Moloney Murine Leukemia Virus (cluster #2 Of 3), Other Other 530 0.49 Functional ≤ 10μM
Z50612-1-O Moloney Murine Sarcoma Virus (cluster #1 Of 2), Other Other 2200 0.44 Functional ≤ 10μM
Z50658-2-O Human Immunodeficiency Virus 2 (cluster #2 Of 4), Other Other 6600 0.40 Functional ≤ 10μM
Z80052-1-O C8166 (Leukemic T-cells) (cluster #1 Of 3), Other Other 1700 0.45 Functional ≤ 10μM
Z80076-1-O CEM-SS (T-cell Leukemia) (cluster #1 Of 5), Other Other 420 0.50 Functional ≤ 10μM
Z80295-4-O MT4 (Lymphocytes) (cluster #4 Of 8), Other Other 7500 0.40 Functional ≤ 10μM
Z80874-7-O CEM (T-cell Leukemia) (cluster #7 Of 7), Other Other 7000 0.40 Functional ≤ 10μM
Z81020-5-O HepG2 (Hepatoblastoma Cells) (cluster #5 Of 8), Other Other 2000 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) -0.98 0.91 -42.93 3 9 -1 139 272.181 5 ↓

Analogs

5835275
5835275

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Popular Name: Benzimidavir Benzimidavir

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50530-1-O Human Herpesvirus 5 (cluster #1 Of 5), Other Other 95 0.41 Functional ≤ 10μM
Z50530-1-O Human Herpesvirus 5 (cluster #1 Of 5), Other Other 100 0.41 Functional ≤ 10μM
Z80954-1-O HFF (Foreskin Fibroblasts) (cluster #1 Of 4), Other Other 450 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) 2.45 -9.16 -13.04 4 7 0 99 376.24 4 ↓
Mid Mid (pH 6-8) -1.29 -8.92 -31.25 5 7 1 101 377.248 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-chloro-4-N-(3,5-dichlorophenyl)pyrimidine-2,4-diamine 6-chloro-4-N-(3,5-dichlorophenyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50530-3-O Human Herpesvirus 5 (cluster #3 Of 5), Other Other 4700 0.44 Functional ≤ 10μM
Z80942-1-O HEL (Embryonic Lung Cells) (cluster #1 Of 2), Other Other 4700 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) 4.24 -2.53 -5.26 3 4 0 63 289.553 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-amino-6-chloro-pyrimidin-4-yl)-(3,4-dichlorophenyl)amine (2-amino-6-chloro-pyrimidin-4-yl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PRIM-1-V DNA Helicase/primase Complex Protein (cluster #1 Of 1), Viral Viruses 8700 0.42 Binding ≤ 10μM
Z50530-3-O Human Herpesvirus 5 (cluster #3 Of 5), Other Other 9100 0.42 Functional ≤ 10μM
Z80942-1-O HEL (Embryonic Lung Cells) (cluster #1 Of 2), Other Other 9100 0.42 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) 4.24 -3.21 -5.93 3 4 0 63 289.553 2 ↓

Analogs

49785288
49785288

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Popular Name: 5-Bromotubercidin 5-Bromotubercidin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADK-1-E Adenosine Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 120 0.48 Binding ≤ 10μM
Z50530-1-O Human Herpesvirus 5 (cluster #1 Of 5), Other Other 600 0.44 Functional ≤ 10μM
Z50530-1-O Human Herpesvirus 5 (cluster #1 Of 5), Other Other 600 0.44 Functional ≤ 10μM
Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 4000 0.38 Functional ≤ 10μM
Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 4000 0.38 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 4000 0.38 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 4000 0.38 Functional ≤ 10μM
Z80954-1-O HFF (Foreskin Fibroblasts) (cluster #1 Of 4), Other Other 1200 0.41 Functional ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 3000 0.39 Functional ≤ 10μM
Z81032-1-O Human Neoplasticcell Line (cluster #1 Of 1), Other Other 2300 0.39 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) -0.19 -3.13 -12.98 5 8 0 127 345.153 2 ↓
Hi High (pH 8-9.5) 2.14 5.9 -46.73 5 8 1 110 423.472 5 ↓
Lo Low (pH 4.5-6) -0.19 -7.25 -32.98 6 8 1 128 346.161 2 ↓

Analogs

5161614
5161614

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Popular Name: 5-Bromotubercidin 5-Bromotubercidin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50530-1-O Human Herpesvirus 5 (cluster #1 Of 5), Other Other 600 0.44 Functional ≤ 10μM
Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 4000 0.38 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 4000 0.38 Functional ≤ 10μM
Z80954-1-O HFF (Foreskin Fibroblasts) (cluster #1 Of 4), Other Other 1200 0.41 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.19 -2.9 -12.43 5 8 0 127 345.153 2 ↓
Hi High (pH 8-9.5) 2.48 8.09 -93.83 5 6 2 87 425.483 4 ↓

Analogs

3653422
3653422

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Popular Name: Vengicide Vengicide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADK-1-E Adenosine Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 310 0.43 Binding ≤ 10μM
Z50530-1-O Human Herpesvirus 5 (cluster #1 Of 5), Other Other 50 0.49 Functional ≤ 10μM
Z50530-1-O Human Herpesvirus 5 (cluster #1 Of 5), Other Other 50 0.49 Functional ≤ 10μM
Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 400 0.43 Functional ≤ 10μM
Z80035-1-O B16 (Melanoma Cells) (cluster #1 Of 7), Other Other 5 0.55 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 4 0.56 Functional ≤ 10μM
Z80954-1-O HFF (Foreskin Fibroblasts) (cluster #1 Of 4), Other Other 10 0.53 Functional ≤ 10μM
Z80954-1-O HFF (Foreskin Fibroblasts) (cluster #1 Of 4), Other Other 8000 0.34 Functional ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 30 0.50 Functional ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 30 0.50 Functional ≤ 10μM
Z80193-3-O L1210 (Lymphocytic Leukemia Cells) (cluster #3 Of 4), Other Other 4 0.56 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) -1.25 -9.07 -13.99 5 9 0 150 291.267 2 ↓

Analogs

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Popular Name: 2-[(4-amino-5-bromo-pyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethanol 2-[(4-amino-5-bromo-pyrrolo[2,3-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50530-1-O Human Herpesvirus 5 (cluster #1 Of 5), Other Other 3900 0.47 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) 0.21 -5.73 -8.58 3 6 0 86 287.117 4 ↓

Analogs

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Popular Name: Foscarnet sodium Foscarnet sodium

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And 4 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DPOL-3-V Human Herpesvirus 6 DNA Polymerase (cluster #3 Of 4), Viral Viruses 280 1.31 Binding ≤ 10μM
Q72547-6-V Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #6 Of 6), Viral Viruses 2030 1.14 Binding ≤ 10μM
Z50613-1-O Avian Myeloblastosis Virus (cluster #1 Of 1), Other Other 9310 1.01 Binding ≤ 10μM
Z50530-5-O Human Herpesvirus 5 (cluster #5 Of 5), Other Other 7000 1.03 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) -1.71 -2.5 -120.9 1 5 -2 100 123.988 1 ↓

Parameters Provided:

annotation.name = Z50530
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 'Z50530' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?annotation.name=Z50530&filter.purchasability=purchasable

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