UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4974721
4974721

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Popular Name: 3-Bromo-2,2-dimethyl-3,4-dihydro-2H-benzo(H)chromene-5,6-dione 3-Bromo-2,2-dimethyl-3,4-dihydro…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80156-4-O HL-60 (Promyeloblast Leukemia Cells) (cluster #4 Of 4), Other Other 130 0.51 ADME/T ≤ 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 1.25 -9.62 0 3 0 43 321.17 0 ↓

Analogs

1653704
1653704

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Popular Name: 3-Bromo-2,2-dimethyl-3,4-dihydro-2H-benzo(H)chromene-5,6-dione 3-Bromo-2,2-dimethyl-3,4-dihydro…

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80156-4-O HL-60 (Promyeloblast Leukemia Cells) (cluster #4 Of 4), Other Other 130 0.51 ADME/T ≤ 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 1.3 -11.21 0 3 0 43 321.17 0 ↓

Analogs

4468920
4468920

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Popular Name: Pseudolaric Acid B Pseudolaric Acid B

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 4200 0.24 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 3700 0.25 Functional ≤ 10μM
Z80682-3-O A549 (Lung Carcinoma Cells) (cluster #3 Of 11), Other Other 300 0.29 Functional ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 136 0.31 Functional ≤ 10μM
Z81247-4-O HeLa (Cervical Adenocarcinoma Cells) (cluster #4 Of 9), Other Other 497 0.28 Functional ≤ 10μM
Z80156-4-O HL-60 (Promyeloblast Leukemia Cells) (cluster #4 Of 4), Other Other 590 0.28 ADME/T ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 2), Other Other 740 0.28 ADME/T ≤ 10μM
Z80682-2-O A549 (Lung Carcinoma Cells) (cluster #2 Of 3), Other Other 300 0.29 ADME/T ≤ 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) 3.27 4.75 -62.28 0 8 -1 119 431.461 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: beta-Lapachone beta-Lapachone

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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
KD4DL-1-E Lysine-specific Demethylase 4D-like (cluster #1 Of 1), Eukaryotic Eukaryotes 3550 0.42 Binding ≤ 10μM
Z101879-1-O Leptomonas Seymouri (cluster #1 Of 1), Other Other 400 0.50 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 6310 0.40 Functional ≤ 10μM
Z50466-5-O Trypanosoma Cruzi (cluster #5 Of 8), Other Other 210 0.52 Functional ≤ 10μM
Z80002-2-O 1A9 (Ovarian Adenocarcinoma Cells) (cluster #2 Of 2), Other Other 800 0.47 Functional ≤ 10μM
Z80125-1-O DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other Other 7 0.63 Functional ≤ 10μM
Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 1650 0.45 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 9960 0.39 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 1130 0.46 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 4210 0.42 Functional ≤ 10μM
Z80980-1-O HOS (Osteosarcoma Cells) (cluster #1 Of 2), Other Other 1400 0.46 Functional ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 1800 0.45 Functional ≤ 10μM
Z81245-1-O MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other Other 250 0.51 Functional ≤ 10μM
Z100081-1-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 2), Other Other 2100 0.44 ADME/T ≤ 10μM
Z80156-4-O HL-60 (Promyeloblast Leukemia Cells) (cluster #4 Of 4), Other Other 270 0.51 ADME/T ≤ 10μM
Z80901-1-O HaCaT (Keratinocytes) (cluster #1 Of 2), Other Other 700 0.48 ADME/T ≤ 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) 2.95 8.03 -10.63 0 3 0 43 242.274 0 ↓

Analogs

4963505
4963505
8627344
8627344

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Popular Name: Lapachol Lapachol

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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
Z80125-2-O DU-145 (Prostate Carcinoma) (cluster #2 Of 9), Other Other 65 0.56 Functional ≤ 10μM
Z80390-3-O PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other Other 1970 0.44 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 4780 0.41 Functional ≤ 10μM
Z100081-1-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 2), Other Other 2100 0.44 ADME/T ≤ 10μM
Z80156-4-O HL-60 (Promyeloblast Leukemia Cells) (cluster #4 Of 4), Other Other 3180 0.43 ADME/T ≤ 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) 3.16 7.53 -47.41 0 3 -1 57 241.266 2 ↓
Lo Low (pH 4.5-6) 3.16 6.72 -6.51 1 3 0 54 242.274 2 ↓

Parameters Provided:

target.name = Z80156-4-O
target.type = A10
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 'Z80156-4-O' AND t.atype_fk = 4 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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