UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: pentahydroxy(tetramethyl)BLAHdione pentahydroxy(tetramethyl)BLAHdione

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80164-2-O HT-1080 (Fibrosarcoma Cells) (cluster #2 Of 6), Other Other 1100 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) -0.32 -2.37 -12.16 5 8 0 145 396.436 0 ↓

Analogs

49600292
49600292

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Popular Name: 23062-24-0; C08759; Eurycomalactone 23062-24-0; C08759; Eurycomalactone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80164-2-O HT-1080 (Fibrosarcoma Cells) (cluster #2 Of 6), Other Other 980 0.34 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) -0.32 -0.71 -16.31 2 6 0 100 348.395 0 ↓

Analogs

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Popular Name: trihydroxy(tetramethyl)BLAHtrione trihydroxy(tetramethyl)BLAHtrione

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80164-2-O HT-1080 (Fibrosarcoma Cells) (cluster #2 Of 6), Other Other 5000 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) -1.24 2.24 -17.18 3 7 0 121 364.394 0 ↓
Hi High (pH 8-9.5) -1.24 1.02 -64.58 2 7 -1 124 363.386 0 ↓
Hi High (pH 8-9.5) -1.24 2.92 -60.87 2 7 -1 124 363.386 0 ↓

Analogs

4026300
4026300
4026301
4026301
4073972
4073972
4073973
4073973
5696447
5696447

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Popular Name: Digitoxigenin Digitoxigenin

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And 10 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AT12A-1-E Potassium-transporting ATPase Alpha Chain 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 80 0.37 Binding ≤ 10μM
AT1A1-2-E Sodium/potassium-transporting ATPase Alpha-1 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 63 0.37 Binding ≤ 10μM
AT1A2-2-E Sodium/potassium-transporting ATPase Alpha-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 8 0.42 Binding ≤ 10μM
AT1A3-2-E Sodium/potassium-transporting ATPase Alpha-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 8 0.42 Binding ≤ 10μM
AT1A4-2-E Sodium/potassium-transporting ATPase Alpha-4 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 8 0.42 Binding ≤ 10μM
AT1B1-2-E Sodium/potassium-transporting ATPase Beta-1 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 63 0.37 Binding ≤ 10μM
AT1B2-2-E Sodium/potassium-transporting ATPase Beta-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 8 0.42 Binding ≤ 10μM
AT1B3-2-E Sodium/potassium-transporting ATPase Beta-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 8 0.42 Binding ≤ 10μM
ATNG-1-E Sodium/potassium-transporting ATPase Gamma Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 8 0.42 Binding ≤ 10μM
Z100253-1-O Monoclonal Antibody (mAb) (cluster #1 Of 1), Other Other 880 0.31 Binding ≤ 10μM
Z50512-4-O Cavia Porcellus (cluster #4 Of 7), Other Other 600 0.32 Functional ≤ 10μM
Z80164-2-O HT-1080 (Fibrosarcoma Cells) (cluster #2 Of 6), Other Other 1500 0.30 Functional ≤ 10μM
Z80224-2-O MCF7 (Breast Carcinoma Cells) (cluster #2 Of 14), Other Other 600 0.32 Functional ≤ 10μM
Z80682-3-O A549 (Lung Carcinoma Cells) (cluster #3 Of 11), Other Other 620 0.32 Functional ≤ 10μM
Z81115-4-O KB (Squamous Cell Carcinoma) (cluster #4 Of 6), Other Other 9610 0.26 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) 2.47 6.57 -10.93 2 4 0 67 374.521 1 ↓

Analogs

44136278
44136278
3951737
3951737

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Popular Name: Epothilone A Epothilone A

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80003-1-O 1A9/ptx-10 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 1), Other Other 20 0.32 Binding ≤ 10μM
Z80004-1-O 1A9/ptx-22 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 1), Other Other 6 0.34 Binding ≤ 10μM
Z50590-1-O Sus Scrofa (cluster #1 Of 1), Other Other 1120 0.25 Functional ≤ 10μM
Z80002-2-O 1A9 (Ovarian Adenocarcinoma Cells) (cluster #2 Of 2), Other Other 2 0.36 Functional ≤ 10μM
Z80003-1-O 1A9/ptx-10 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 1), Other Other 20 0.32 Functional ≤ 10μM
Z80004-1-O 1A9/ptx-22 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 1), Other Other 6 0.34 Functional ≤ 10μM
Z80164-2-O HT-1080 (Fibrosarcoma Cells) (cluster #2 Of 6), Other Other 1 0.37 Functional ≤ 10μM
Z80188-1-O KB 3-1 (Cervical Epithelial Carcinoma Cells) (cluster #1 Of 2), Other Other 2 0.36 Functional ≤ 10μM
Z80224-7-O MCF7 (Breast Carcinoma Cells) (cluster #7 Of 14), Other Other 3 0.35 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 3 0.35 Functional ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 3 0.35 Functional ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 2 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) 3.26 -2.03 -12.58 2 7 0 109 493.666 2 ↓

Analogs

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Popular Name: cucurbitacin i cucurbitacin i

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ITAL-2-E Integrin Alpha-L (cluster #2 Of 2), Eukaryotic Eukaryotes 950 0.23 Binding ≤ 10μM
Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 0 0.00 Functional ≤ 10μM
Z80164-2-O HT-1080 (Fibrosarcoma Cells) (cluster #2 Of 6), Other Other 0 0.00 Functional ≤ 10μM
Z81020-2-O HepG2 (Hepatoblastoma Cells) (cluster #2 Of 8), Other Other 3160 0.21 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) 2.69 3.89 -15.77 4 7 0 132 514.659 4 ↓

Analogs

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Popular Name: Cucurbitacin E Cucurbitacin E

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ITAL-2-E Integrin Alpha-L (cluster #2 Of 2), Eukaryotic Eukaryotes 180 0.24 Binding ≤ 10μM
Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 18 0.27 Functional ≤ 10μM
Z80164-2-O HT-1080 (Fibrosarcoma Cells) (cluster #2 Of 6), Other Other 40 0.26 Functional ≤ 10μM
Z81020-2-O HepG2 (Hepatoblastoma Cells) (cluster #2 Of 8), Other Other 3200 0.19 Functional ≤ 10μM
Z81247-4-O HeLa (Cervical Adenocarcinoma Cells) (cluster #4 Of 9), Other Other 100 0.25 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) 3.39 7.71 -18.65 3 8 0 138 556.696 6 ↓

Analogs

3881934
3881934
3881935
3881935

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Popular Name: Periplogenin Periplogenin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80164-2-O HT-1080 (Fibrosarcoma Cells) (cluster #2 Of 6), Other Other 810 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) 1.53 -2.77 -12.55 3 5 0 86 390.52 1 ↓

Parameters Provided:

target.name = Z80164-2-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 'Z80164-2-O' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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