UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Mercaptopurine Mercaptopurine

Find On: PubMed — Wikipedia — Google

Vendors

And 68 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z100081-3-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #3 Of 4), Other Other 150 0.96 Functional ≤ 10μM
Z50425-15-O Plasmodium Falciparum (cluster #15 Of 22), Other Other 2000 0.80 Functional ≤ 10μM
Z80064-3-O CCRF-CEM (T-cell Leukemia) (cluster #3 Of 9), Other Other 1000 0.84 Functional ≤ 10μM
Z80068-2-O CCRF-SB (Lymphoblastic Leukemia Cells) (cluster #2 Of 5), Other Other 1000 0.84 Functional ≤ 10μM
Z80125-5-O DU-145 (Prostate Carcinoma) (cluster #5 Of 9), Other Other 2000 0.80 Functional ≤ 10μM
Z80193-6-O L1210 (Lymphocytic Leukemia Cells) (cluster #6 Of 12), Other Other 24 1.07 Functional ≤ 10μM
Z80224-4-O MCF7 (Breast Carcinoma Cells) (cluster #4 Of 14), Other Other 5800 0.73 Functional ≤ 10μM
Z80295-4-O MT4 (Lymphocytes) (cluster #4 Of 8), Other Other 100 0.98 Functional ≤ 10μM
Z80936-3-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #3 Of 4), Other Other 7 1.14 Functional ≤ 10μM
Z81020-5-O HepG2 (Hepatoblastoma Cells) (cluster #5 Of 8), Other Other 8000 0.71 Functional ≤ 10μM
Z81247-5-O HeLa (Cervical Adenocarcinoma Cells) (cluster #5 Of 9), Other Other 4100 0.75 Functional ≤ 10μM
Z80178-1-O J774.A1 (Macrophage Cells) (cluster #1 Of 2), Other Other 3 1.19 ADME/T ≤ 10μM
Z80936-3-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #3 Of 4), Other Other 7 1.14 ADME/T ≤ 10μM
Z81244-2-O J774 (Macrophage Cells) (cluster #2 Of 3), Other Other 3 1.19 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) -0.39 4.06 -18.68 2 4 0 57 152.182 0 ↓
Hi High (pH 8-9.5) 0.34 3.67 -44.86 1 4 -1 54 151.174 0 ↓
Hi High (pH 8-9.5) 0.34 3.66 -43.68 1 4 -1 54 151.174 0 ↓

Analogs

16025885
16025885

Draw Identity 99% 90% 80% 70%

Popular Name: Didanosine Didanosine

Find On: PubMed — Wikipedia — Google

Vendors

And 47 More

Activity (Go SEA)

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 1), Viral Viruses 7150 0.42 Functional ≤ 10μM
Z100081-3-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #3 Of 4), Other Other 5000 0.44 Functional ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 9900 0.41 Functional ≤ 10μM
Z50658-1-O Human Immunodeficiency Virus 2 (cluster #1 Of 4), Other Other 8000 0.42 Functional ≤ 10μM
Z80052-1-O C8166 (Leukemic T-cells) (cluster #1 Of 3), Other Other 900 0.50 Functional ≤ 10μM
Z80079-1-O CEM-V (cluster #1 Of 1), Other Other 2800 0.46 Functional ≤ 10μM
Z80295-2-O MT4 (Lymphocytes) (cluster #2 Of 8), Other Other 5500 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) -0.95 1.07 -21.3 2 7 0 93 236.231 2 ↓
Hi High (pH 8-9.5) -0.49 -0.99 -55.12 1 7 -1 96 235.223 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Azathioprine Azathioprine

Find On: PubMed — Wikipedia — Google

Vendors

And 28 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z100081-3-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #3 Of 4), Other Other 230 0.49 Functional ≤ 10μM
Z50425-15-O Plasmodium Falciparum (cluster #15 Of 22), Other Other 10000 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) 0.50 7.86 -28.67 1 9 0 118 277.269 3 ↓
Hi High (pH 8-9.5) 0.50 7.39 -51.02 0 9 -1 116 276.261 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-Amino-9-benzyl-2-(2-methoxyethoxy)-9H-purin-8-ol 6-Amino-9-benzyl-2-(2-methoxyeth…

Find On: PubMed — Wikipedia — Google

Vendors

And 3 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TLR7-1-E Toll-like Receptor 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 399 0.39 Functional ≤ 10μM
Z100081-3-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #3 Of 4), Other Other 140 0.42 Functional ≤ 10μM
Z50643-2-O Hepatitis C Virus (cluster #2 Of 5), Other Other 30 0.46 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) 2.27 0.05 -47.77 2 8 -1 111 314.325 6 ↓
Mid Mid (pH 6-8) 1.81 1.92 -11.81 3 8 0 108 315.333 6 ↓
Lo Low (pH 4.5-6) 2.27 -8.3 -36.44 4 8 1 109 316.341 6 ↓

Analogs

4093
4093

Draw Identity 99% 90% 80% 70%

Popular Name: LS-187535 LS-187535

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z100081-3-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #3 Of 4), Other Other 550 0.49 Functional ≤ 10μM
Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 8000 0.40 Functional ≤ 10μM
Z50606-1-O Hepatitis B Virus (cluster #1 Of 3), Other Other 10000 0.39 Functional ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 870 0.47 Functional ≤ 10μM
Z50612-1-O Moloney Murine Sarcoma Virus (cluster #1 Of 2), Other Other 6000 0.41 Functional ≤ 10μM
Z50658-2-O Human Immunodeficiency Virus 2 (cluster #2 Of 4), Other Other 2300 0.44 Functional ≤ 10μM
Z50677-1-O Human Immunodeficiency Virus (cluster #1 Of 3), Other Other 43 0.57 Functional ≤ 10μM
Z80295-2-O MT4 (Lymphocytes) (cluster #2 Of 8), Other Other 4600 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) -0.48 2.47 -17.8 4 7 0 110 247.258 2 ↓

Analogs

5116796
5116796

Draw Identity 99% 90% 80% 70%

Popular Name: 9-[3-fluoro-5-(hydroxymethyl)tetrahydrofuran-2-yl]purin-6-ol 9-[3-fluoro-5-(hydroxymethyl)tet…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z100081-3-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #3 Of 4), Other Other 5000 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) -0.93 0.89 -20.96 2 7 0 93 254.221 2 ↓
Hi High (pH 8-9.5) -0.47 -1.18 -54.68 1 7 -1 96 253.213 2 ↓

Parameters Provided:

target.name = Z100081-3-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 'Z100081-3-O' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=Z100081-3-O&target.type=F10&filter.purchasability=purchasable

Embed Link to Results