UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: Carmustine Carmustine

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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
Z80019-3-O A-427 (Lung Carcinoma Cells) (cluster #3 Of 4), Other Other 8000 0.59 Functional ≤ 10μM
Z80088-3-O CHO (Ovarian Cells) (cluster #3 Of 4), Other Other 8200 0.59 Functional ≤ 10μM
Z80186-11-O K562 (Erythroleukemia Cells) (cluster #11 Of 11), Other Other 9000 0.59 Functional ≤ 10μM
Z80193-7-O L1210 (Lymphocytic Leukemia Cells) (cluster #7 Of 12), Other Other 4500 0.62 Functional ≤ 10μM
Z80224-13-O MCF7 (Breast Carcinoma Cells) (cluster #13 Of 14), Other Other 4500 0.62 Functional ≤ 10μM
Z80362-3-O P388 (Lymphoma Cells) (cluster #3 Of 8), Other Other 5900 0.61 Functional ≤ 10μM
Z80565-2-O U-87 MG (Glioblastoma Cells) (cluster #2 Of 2), Other Other 1420 0.68 Functional ≤ 10μM
Z80742-3-O C6 (Glioma Cells) (cluster #3 Of 3), Other Other 9300 0.59 Functional ≤ 10μM
Z80876-1-O NCI-H125 (cluster #1 Of 1), Other Other 9000 0.59 Functional ≤ 10μM
Z81184-4-O LOX IMVI (Melanoma Cells) (cluster #4 Of 5), Other Other 7000 0.60 Functional ≤ 10μM
Z81252-6-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #6 Of 11), Other Other 7400 0.60 Functional ≤ 10μM
Z81281-5-O NCI-H23 (Non-small Cell Lung Carcinoma Cells) (cluster #5 Of 5), 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) 1.67 2.01 -5.18 1 5 0 62 214.052 5 ↓

Analogs

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Popular Name: N-(2-chloroethylazo)-N-methyl-acetamide N-(2-chloroethylazo)-N-methyl-ac…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81184-4-O LOX IMVI (Melanoma Cells) (cluster #4 Of 5), Other Other 8000 0.71 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) 0.15 0.9 -5.78 0 4 0 45 163.608 3 ↓

Analogs

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Popular Name: 1-(2-chloroethylazo)-1,3-dimethyl-urea 1-(2-chloroethylazo)-1,3-dimethy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81184-4-O LOX IMVI (Melanoma Cells) (cluster #4 Of 5), Other Other 10000 0.64 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) 1.10 0.07 -6.9 1 5 0 57 178.623 3 ↓

Analogs

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Popular Name: ethyl ethyl

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80488-3-O SK-MEL-5 (Melanoma Cells) (cluster #3 Of 3), Other Other 10000 0.58 Functional ≤ 10μM
Z80560-3-O U-251 (Glioma Cells) (cluster #3 Of 3), Other Other 8000 0.59 Functional ≤ 10μM
Z81184-4-O LOX IMVI (Melanoma Cells) (cluster #4 Of 5), Other Other 2400 0.66 Functional ≤ 10μM
Z81190-2-O NCI-H520 (cluster #2 Of 2), Other Other 10000 0.58 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) 1.24 1.53 -6.06 0 5 0 54 193.634 5 ↓

Parameters Provided:

target.name = Z81184-4-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 'Z81184-4-O' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?target.name=Z81184-4-O&target.type=F10&filter.purchasability=purchasable

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