UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: Mercaptopurine Mercaptopurine

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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

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Popular Name: Penciclovir Penciclovir

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50527-1-O Human Herpesvirus 3 (cluster #1 Of 3), Other Other 140 0.53 Functional ≤ 10μM
Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 8650 0.39 Functional ≤ 10μM
Z50606-1-O Hepatitis B Virus (cluster #1 Of 3), Other Other 700 0.48 Functional ≤ 10μM
Z80583-7-O Vero (Kidney Cells) (cluster #7 Of 7), Other Other 8100 0.40 Functional ≤ 10μM
Z81020-5-O HepG2 (Hepatoblastoma Cells) (cluster #5 Of 8), Other Other 190 0.52 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) -1.48 0.54 -21.38 5 8 0 130 253.262 5 ↓

Analogs

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Popular Name: 4-(6-chloro-3H-imidazo[5,4-b]pyridin-2-yl)-N,N-dimethyl-aniline 4-(6-chloro-3H-imidazo[5,4-b]pyr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AURKA-2-E Serine/threonine-protein Kinase Aurora-A (cluster #2 Of 3), Eukaryotic Eukaryotes 570 0.46 Binding ≤ 10μM
Z80928-2-O HCT-116 (Colon Carcinoma Cells) (cluster #2 Of 9), Other Other 4710 0.39 Functional ≤ 10μM
Z81020-5-O HepG2 (Hepatoblastoma Cells) (cluster #5 Of 8), Other Other 5850 0.39 Functional ≤ 10μM
Z81034-6-O A2780 (Ovarian Carcinoma Cells) (cluster #6 Of 10), Other Other 4260 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) 3.57 7.17 -10.84 1 4 0 45 272.739 2 ↓
Hi High (pH 8-9.5) 3.57 6.75 -41.88 0 4 -1 43 271.731 2 ↓

Analogs

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Popular Name: ((1-((2-Amino-9H-purin-9-yl)methyl)cyclopropoxy)methyl)phosphonic acid ((1-((2-Amino-9H-purin-9-yl)meth…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81020-5-O HepG2 (Hepatoblastoma Cells) (cluster #5 Of 8), Other Other 4000 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) -1.16 2.98 -50.44 3 9 -1 139 298.219 5 ↓

Analogs

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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 ↓

Parameters Provided:

target.name = Z81020-5-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 'Z81020-5-O' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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