UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-Methyl-3-Nitro-1-NitroSOGUANIDINE 1-Methyl-3-Nitro-1-NitroSOGUANIDINE

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And 7 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80414-2-O Raji (B-lymphoblastic Cells) (cluster #2 Of 3), Other Other 2000 0.80 Functional ≤ 10μM
Z80870-1-O GM892A Cell Line (cluster #1 Of 2), Other Other 200 0.94 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) -0.78 1.9 -32.71 1 8 -1 114 146.086 3 ↓
Lo Low (pH 4.5-6) -0.65 2.39 -7.18 2 8 0 114 147.094 4 ↓

Analogs

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Popular Name: MTIC MTIC

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80870-2-O GM892A Cell Line (cluster #2 Of 2), Other Other 5000 0.62 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) -0.91 -2.2 -13.45 4 7 0 109 168.16 3 ↓
Mid Mid (pH 6-8) -0.91 -1.69 -44.76 5 7 1 110 169.168 3 ↓
Mid Mid (pH 6-8) -1.17 -3.89 -23.66 4 7 0 110 168.16 3 ↓

Analogs

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Popular Name: MITOZOLOMIDE MITOZOLOMIDE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80552-1-O TLX-5 (cluster #1 Of 1), Other Other 2500 0.49 Functional ≤ 10μM
Z80870-2-O GM892A Cell Line (cluster #2 Of 2), Other Other 4800 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) -1.29 -1.99 -9.56 2 8 0 108 242.626 3 ↓

Analogs

36466906
36466906

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Popular Name: Temozolomide Temozolomide

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And 46 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80552-1-O TLX-5 (cluster #1 Of 1), Other Other 5000 0.53 Functional ≤ 10μM
Z80870-2-O GM892A Cell Line (cluster #2 Of 2), Other Other 7600 0.51 Functional ≤ 10μM
Z80928-2-O HCT-116 (Colon Carcinoma Cells) (cluster #2 Of 9), Other Other 4340 0.54 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 -0.18 -10.41 2 8 0 108 194.154 1 ↓

Parameters Provided:

annotation.name = Z80870
anotation.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 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 'Z80870' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?annotation.name=Z80870&filter.purchasability=purchasable

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