UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4963505
4963505
8627344
8627344

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Popular Name: Lapachol Lapachol

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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 ↓

Analogs

34583707
34583707

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Popular Name: ALKANNIN ALKANNIN

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z103208-1-O AU565 (cluster #1 Of 1), Other Other 900 0.40 Functional ≤ 10μM
Z80125-2-O DU-145 (Prostate Carcinoma) (cluster #2 Of 9), Other Other 5020 0.35 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 4030 0.36 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 3060 0.37 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 3250 0.37 Functional ≤ 10μM
Z81020-3-O HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other Other 3800 0.36 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 910 0.40 Functional ≤ 10μM
Z81252-1-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #1 Of 11), Other Other 4270 0.36 Functional ≤ 10μM
Z80005-1-O 3T3 (Fibroblast Cells) (cluster #1 Of 2), Other Other 5210 0.35 ADME/T ≤ 10μM
Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 3), Other Other 700 0.41 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) 2.20 3.58 -9.23 3 5 0 95 288.299 3 ↓

Analogs

60292553
60292553

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Popular Name: Triptolide Triptolide

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH2-7-E Cyclooxygenase-2 (cluster #7 Of 8), Eukaryotic Eukaryotes 40 0.40 Binding ≤ 10μM
Z80125-2-O DU-145 (Prostate Carcinoma) (cluster #2 Of 9), Other Other 24 0.41 Functional ≤ 10μM
Z80166-2-O HT-29 (Colon Adenocarcinoma Cells) (cluster #2 Of 12), Other Other 2 0.47 Functional ≤ 10μM
Z80186-4-O K562 (Erythroleukemia Cells) (cluster #4 Of 11), Other Other 50 0.39 Functional ≤ 10μM
Z80224-2-O MCF7 (Breast Carcinoma Cells) (cluster #2 Of 14), Other Other 19 0.42 Functional ≤ 10μM
Z80244-3-O MDA-MB-468 (Breast Adenocarcinoma) (cluster #3 Of 7), Other Other 10 0.43 Functional ≤ 10μM
Z80390-2-O PC-3 (Prostate Carcinoma Cells) (cluster #2 Of 10), Other Other 43 0.40 Functional ≤ 10μM
Z80493-2-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #2 Of 6), Other Other 9 0.43 Functional ≤ 10μM
Z80559-2-O U251 (cluster #2 Of 3), Other Other 49 0.39 Functional ≤ 10μM
Z80682-3-O A549 (Lung Carcinoma Cells) (cluster #3 Of 11), Other Other 59 0.39 Functional ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 10 0.43 Functional ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 43 0.40 Functional ≤ 10μM
Z81247-3-O HeLa (Cervical Adenocarcinoma Cells) (cluster #3 Of 9), Other Other 47 0.39 Functional ≤ 10μM
Z81252-4-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #4 Of 11), Other Other 24 0.41 Functional ≤ 10μM
Z81335-2-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 29 0.41 Functional ≤ 10μM
Z80253-2-O MEF (Embryonic Fibroblast Cells) (cluster #2 Of 2), Other Other 9200 0.27 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) 0.57 -5.07 -17.26 1 6 0 84 360.406 1 ↓

Analogs

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Popular Name: Deoxyshikonin Deoxyshikonin

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z103208-1-O AU565 (cluster #1 Of 1), Other Other 920 0.42 Functional ≤ 10μM
Z80125-2-O DU-145 (Prostate Carcinoma) (cluster #2 Of 9), Other Other 1240 0.41 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 5120 0.37 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 790 0.43 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 4290 0.38 Functional ≤ 10μM
Z81020-3-O HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other Other 900 0.42 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 850 0.42 Functional ≤ 10μM
Z81252-1-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #1 Of 11), Other Other 5080 0.37 Functional ≤ 10μM
Z80005-1-O 3T3 (Fibroblast Cells) (cluster #1 Of 2), Other Other 5840 0.37 ADME/T ≤ 10μM
Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 3), Other Other 660 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) 3.43 0.17 -8.99 2 4 0 74 272.3 3 ↓

Analogs

2014578
2014578

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Popular Name: b,b-Dimethylacrylalkannin b,b-Dimethylacrylalkannin

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And 2 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z103208-1-O AU565 (cluster #1 Of 1), Other Other 620 0.32 Functional ≤ 10μM
Z80125-2-O DU-145 (Prostate Carcinoma) (cluster #2 Of 9), Other Other 4810 0.28 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 800 0.32 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 5150 0.27 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 1100 0.31 Functional ≤ 10μM
Z81020-2-O HepG2 (Hepatoblastoma Cells) (cluster #2 Of 8), Other Other 1000 0.31 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 960 0.31 Functional ≤ 10μM
Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 320 0.34 Functional ≤ 10μM
Z80005-1-O 3T3 (Fibroblast Cells) (cluster #1 Of 2), Other Other 770 0.32 ADME/T ≤ 10μM
Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 3), Other Other 320 0.34 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) 4.50 9.07 -11.4 2 6 0 101 370.401 6 ↓

Parameters Provided:

target.name = Z80125-2-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 'Z80125-2-O' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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