UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 6-(4-methoxybenzylidene)-6,7,8,9-tetrahydro-5H-benzo[a]cyclohepten-5-one 6-(4-methoxybenzylidene)-6,7,8,9…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80193-1-O L1210 (Lymphocytic Leukemia Cells) (cluster #1 Of 12), Other Other 340 0.43 Functional ≤ 10μM
Z80285-2-O MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #2 Of 4), Other Other 470 0.42 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 1600 0.39 Functional ≤ 10μM
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 350 0.43 Functional ≤ 10μM
Z81051-2-O Human Tumor Cell Lines (cluster #2 Of 2), Other Other 3500 0.36 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) 4.59 2.04 -8.22 0 2 0 26 278.351 2 ↓

Analogs

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Popular Name: (E)-1-[3,5-bis(dimethylaminomethyl)-4-hydroxy-phenyl]-3-(2-chlorophenyl)prop-2-en-1-one (E)-1-[3,5-bis(dimethylaminometh…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 8080 0.27 Functional ≤ 10μM
Z80193-1-O L1210 (Lymphocytic Leukemia Cells) (cluster #1 Of 12), Other Other 6840 0.28 Functional ≤ 10μM
Z81051-2-O Human Tumor Cell Lines (cluster #2 Of 2), Other Other 9550 0.27 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) 3.51 11.91 -44.69 2 4 1 49 373.904 7 ↓

Analogs

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Popular Name: (E)-1-[3,5-bis(dimethylaminomethyl)-4-hydroxy-phenyl]-3-(4-bromophenyl)prop-2-en-1-one (E)-1-[3,5-bis(dimethylaminometh…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 8420 0.27 Functional ≤ 10μM
Z80193-1-O L1210 (Lymphocytic Leukemia Cells) (cluster #1 Of 12), Other Other 7090 0.28 Functional ≤ 10μM
Z81051-2-O Human Tumor Cell Lines (cluster #2 Of 2), Other Other 6310 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) 3.86 12.08 -42.29 2 4 1 49 418.355 7 ↓

Analogs

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Popular Name: (E)-1-[3,5-bis(dimethylaminomethyl)-4-hydroxy-phenyl]-3-(2,4-dichlorophenyl)prop-2-en-1-one (E)-1-[3,5-bis(dimethylaminometh…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 5740 0.27 Functional ≤ 10μM
Z80193-1-O L1210 (Lymphocytic Leukemia Cells) (cluster #1 Of 12), Other Other 5280 0.27 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 5440 0.27 Functional ≤ 10μM
Z81051-2-O Human Tumor Cell Lines (cluster #2 Of 2), Other Other 3090 0.29 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) 4.16 12.54 -45.98 2 4 1 49 408.349 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-1-[3,5-bis(dimethylaminomethyl)-4-hydroxy-phenyl]-3-(4-chlorophenyl)prop-2-en-1-one (E)-1-[3,5-bis(dimethylaminometh…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 8410 0.27 Functional ≤ 10μM
Z80193-1-O L1210 (Lymphocytic Leukemia Cells) (cluster #1 Of 12), Other Other 8330 0.27 Functional ≤ 10μM
Z81051-2-O Human Tumor Cell Lines (cluster #2 Of 2), Other Other 10000 0.27 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) 3.73 11.99 -42.33 2 4 1 49 373.904 7 ↓

Analogs

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Popular Name: (E)-1-[3,5-bis(dimethylaminomethyl)-4-hydroxy-phenyl]-3-(3-chlorophenyl)prop-2-en-1-one (E)-1-[3,5-bis(dimethylaminometh…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 5750 0.28 Functional ≤ 10μM
Z80193-1-O L1210 (Lymphocytic Leukemia Cells) (cluster #1 Of 12), Other Other 5960 0.28 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 8660 0.27 Functional ≤ 10μM
Z81051-2-O Human Tumor Cell Lines (cluster #2 Of 2), Other Other 4680 0.29 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) 3.71 12.05 -42.61 2 4 1 49 373.904 7 ↓

Analogs

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Popular Name: (E)-1-[3,5-bis(dimethylaminomethyl)-4-hydroxy-phenyl]-3-(2,6-dichlorophenyl)prop-2-en-1-one (E)-1-[3,5-bis(dimethylaminometh…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 5380 0.27 Functional ≤ 10μM
Z80193-1-O L1210 (Lymphocytic Leukemia Cells) (cluster #1 Of 12), Other Other 3830 0.28 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 5920 0.27 Functional ≤ 10μM
Z81051-2-O Human Tumor Cell Lines (cluster #2 Of 2), Other Other 5880 0.27 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) 4.14 12.45 -42.52 2 4 1 49 408.349 7 ↓

Analogs

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Popular Name: Chalcone Chalcone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFB-1-E Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic Eukaryotes 1410 0.51 Binding ≤ 10μM
Z50422-5-O Entamoeba Histolytica (cluster #5 Of 5), Other Other 1700 0.50 Functional ≤ 10μM
Z50587-3-O Homo Sapiens (cluster #3 Of 9), Other Other 6280 0.46 Functional ≤ 10μM
Z80186-2-O K562 (Erythroleukemia Cells) (cluster #2 Of 11), Other Other 3800 0.47 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 9630 0.44 Functional ≤ 10μM
Z81051-2-O Human Tumor Cell Lines (cluster #2 Of 2), Other Other 8320 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) 3.81 9.23 -7.67 0 1 0 17 208.26 3 ↓

Parameters Provided:

annotation.name = Z81051
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 'Z81051' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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