UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

2048978
2048978

Draw Identity 99% 90% 80% 70%

Popular Name: EMBELIN EMBELIN

Find On: PubMed — Wikipedia — Google

Vendors

And 1 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
XIAP-2-E Inhibitor Of Apoptosis Protein 3 (cluster #2 Of 2), Eukaryotic Eukaryotes 4100 0.36 Binding ≤ 10μM
Z80039-2-O BGC-823 (Stomach Adenocarcinoma Cells) (cluster #2 Of 2), Other Other 1690 0.38 Functional ≤ 10μM
Z80390-8-O PC-3 (Prostate Carcinoma Cells) (cluster #8 Of 10), Other Other 3700 0.36 Functional ≤ 10μM
Z80682-3-O A549 (Lung Carcinoma Cells) (cluster #3 Of 11), Other Other 1470 0.39 Functional ≤ 10μM
Z80697-2-O Bel-7402 (Hepatoma Cells) (cluster #2 Of 3), Other Other 1660 0.39 Functional ≤ 10μM
Z81034-2-O A2780 (Ovarian Carcinoma Cells) (cluster #2 Of 10), Other Other 1790 0.38 Functional ≤ 10μM
Z81170-2-O LNCaP (Prostate Carcinoma) (cluster #2 Of 5), Other Other 5700 0.35 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) 4.62 8.42 -38.73 1 4 -1 77 293.383 10 ↓
Hi High (pH 8-9.5) 4.62 11.56 -99.76 0 4 -2 80 292.375 10 ↓
Hi High (pH 8-9.5) 4.62 8.33 -41.37 1 4 -1 77 293.383 10 ↓

Analogs

34690226
34690226
34690227
34690227
34690228
34690228

Draw Identity 99% 90% 80% 70%

Popular Name: Celastrol Celastrol

Find On: PubMed — Wikipedia — Google

Vendors

And 6 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HSF1-1-E Heat Shock Factor Protein 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 2600 0.24 Binding ≤ 10μM
PTN11-2-E Protein-tyrosine Phosphatase 2C (cluster #2 Of 3), Eukaryotic Eukaryotes 3300 0.23 Binding ≤ 10μM
Z50587-5-O Homo Sapiens (cluster #5 Of 9), Other Other 80 0.30 Functional ≤ 10μM
Z80387-2-O PC-12 (Adrenal Phaeochromacytoma Cells) (cluster #2 Of 3), Other Other 3150 0.23 Functional ≤ 10μM
Z80418-3-O RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #3 Of 9), Other Other 270 0.28 Functional ≤ 10μM
Z81170-2-O LNCaP (Prostate Carcinoma) (cluster #2 Of 5), Other Other 2500 0.24 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) 5.06 12.71 -61.14 1 4 -1 77 449.611 1 ↓
Lo Low (pH 4.5-6) 5.06 10.72 -16.51 2 4 0 75 450.619 1 ↓

Analogs

12484958
12484958
22066351
22066351
33943508
33943508
4430042
4430042
9212654
9212654

Draw Identity 99% 90% 80% 70%

Popular Name: Tretinoin Tretinoin

Find On: PubMed — Wikipedia — Google

Vendors

And 38 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
RABP1-1-E Cellular Retinoic Acid-binding Protein I (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
RABP2-1-E Cellular Retinoic Acid-binding Protein II (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.55 Binding ≤ 10μM
RARA-1-E Retinoic Acid Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.52 Binding ≤ 10μM
RARB-2-E Retinoic Acid Receptor Beta (cluster #2 Of 2), Eukaryotic Eukaryotes 5 0.53 Binding ≤ 10μM
RARG-2-E Retinoic Acid Receptor Gamma (cluster #2 Of 2), Eukaryotic Eukaryotes 4 0.53 Binding ≤ 10μM
RXRA-1-E Retinoid X Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 82 0.45 Binding ≤ 10μM
RXRB-2-E Retinoid X Receptor Beta (cluster #2 Of 2), Eukaryotic Eukaryotes 306 0.41 Binding ≤ 10μM
RXRG-1-E Retinoid X Receptor Gamma (cluster #1 Of 1), Eukaryotic Eukaryotes 350 0.41 Binding ≤ 10μM
RARA-1-E Retinoic Acid Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.52 Functional ≤ 10μM
RARB-1-E Retinoic Acid Receptor Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 80 0.45 Functional ≤ 10μM
RARG-1-E Retinoic Acid Receptor Gamma (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.52 Functional ≤ 10μM
RXRA-1-E Retinoid X Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 900 0.38 Functional ≤ 10μM
RXRB-1-E Retinoid X Receptor Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 54 0.46 Functional ≤ 10μM
RXRG-2-E Retinoid X Receptor Gamma (cluster #2 Of 2), Eukaryotic Eukaryotes 1225 0.38 Functional ≤ 10μM
Z50518-2-O Human Herpesvirus 4 (cluster #2 Of 5), Other Other 15 0.50 Functional ≤ 10μM
Z50594-7-O Mus Musculus (cluster #7 Of 9), Other Other 31 0.48 Functional ≤ 10μM
Z80135-1-O F9 (cluster #1 Of 1), Other Other 200 0.43 Functional ≤ 10μM
Z80156-5-O HL-60 (Promyeloblast Leukemia Cells) (cluster #5 Of 12), Other Other 5 0.53 Functional ≤ 10μM
Z80166-10-O HT-29 (Colon Adenocarcinoma Cells) (cluster #10 Of 12), Other Other 4300 0.34 Functional ≤ 10μM
Z80224-2-O MCF7 (Breast Carcinoma Cells) (cluster #2 Of 14), Other Other 585 0.40 Functional ≤ 10μM
Z80377-2-O PaCa2 (cluster #2 Of 2), Other Other 9500 0.32 Functional ≤ 10μM
Z80390-8-O PC-3 (Prostate Carcinoma Cells) (cluster #8 Of 10), Other Other 2000 0.36 Functional ≤ 10μM
Z80475-1-O SK-BR-3 (Breast Adenocarcinoma) (cluster #1 Of 3), Other Other 2 0.55 Functional ≤ 10μM
Z80712-1-O T47D (Breast Carcinoma Cells) (cluster #1 Of 7), Other Other 6 0.52 Functional ≤ 10μM
Z81170-2-O LNCaP (Prostate Carcinoma) (cluster #2 Of 5), Other Other 500 0.40 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) 5.80 11.61 -54.04 0 2 -1 40 299.434 5 ↓
Lo Low (pH 4.5-6) 5.80 11.03 -5.3 1 2 0 37 300.442 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1E,4E)-1-(3-nitrophenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one (1E,4E)-1-(3-nitrophenyl)-5-(2,6…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80390-8-O PC-3 (Prostate Carcinoma Cells) (cluster #8 Of 10), Other Other 10000 0.29 Functional ≤ 10μM
Z81170-2-O LNCaP (Prostate Carcinoma) (cluster #2 Of 5), Other Other 2700 0.32 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) 5.36 13.03 -11.65 0 4 0 63 325.408 5 ↓

Parameters Provided:

target.name = Z81170-2-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 'Z81170-2-O' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=Z81170-2-O&target.type=F10&filter.purchasability=purchasable

Embed Link to Results