UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[[6-amino-2-(3,5-dichloroanilino)purin-9-yl]methoxy]propane-1,3-diol 2-[[6-amino-2-(3,5-dichloroanili…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80942-1-O HEL (Embryonic Lung Cells) (cluster #1 Of 2), Other Other 5000 0.29 Functional ≤ 10μM
Z81247-5-O HeLa (Cervical Adenocarcinoma Cells) (cluster #5 Of 9), Other Other 5500 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80942 Z80942 HEL (Embryonic Lung Cells) 5000 0.29 Functional ≤ 10μM
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 5500 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) 2.59 4.74 -14.85 5 9 0 131 399.238 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[6-amino-2-(3,5-dichloroanilino)purin-9-yl]methoxy]ethanol 2-[[6-amino-2-(3,5-dichloroanili…

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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 7900 0.30 Functional ≤ 10μM
Z80942-1-O HEL (Embryonic Lung Cells) (cluster #1 Of 2), Other Other 7900 0.30 Functional ≤ 10μM
Z81247-5-O HeLa (Cervical Adenocarcinoma Cells) (cluster #5 Of 9), Other Other 2500 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80942 Z80942 HEL (Embryonic Lung Cells) 1400 0.34 Functional ≤ 10μM
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 2500 0.33 Functional ≤ 10μM
Z50530 Z50530 Human Herpesvirus 5 7900 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) 3.15 5.48 -12.49 4 8 0 111 369.212 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[6-chloro-2-(3,5-dichloroanilino)purin-9-yl]methoxy]ethanol 2-[[6-chloro-2-(3,5-dichloroanil…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 7400 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 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) 3.53 7.15 -11.66 2 7 0 85 388.642 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6-amino-9H-purin-2-yl)-(3,5-dichlorophenyl)amine (6-amino-9H-purin-2-yl)-(3,5-dic…

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Activity (Go SEA)

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 920 0.44 Binding ≤ 10μM
Z50530-3-O Human Herpesvirus 5 (cluster #3 Of 5), Other Other 8000 0.38 Functional ≤ 10μM
Z80942-1-O HEL (Embryonic Lung Cells) (cluster #1 Of 2), Other Other 8000 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PRIM_HHV11 P10236 DNA Helicase/primase Complex Protein, Hhv11 920 0.44 Binding ≤ 1μM
PRIM_HHV11 P10236 DNA Helicase/primase Complex Protein, Hhv11 920 0.44 Binding ≤ 10μM
Z80942 Z80942 HEL (Embryonic Lung Cells) 5000 0.39 Functional ≤ 10μM
Z50530 Z50530 Human Herpesvirus 5 8000 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) 3.83 7.46 -9.65 4 6 0 93 295.133 2 ↓
Lo Low (pH 4.5-6) 3.83 7.75 -31.85 5 6 1 94 296.141 2 ↓
Lo Low (pH 4.5-6) 3.83 3.08 -28.52 5 6 1 94 296.141 2 ↓

Parameters Provided:

ring.id = 244954
filter.purchasability = annotated
page.format = targets
page.num = 1

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 hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 244954 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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