UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

2146592
2146592
4187230
4187230
4491418
4491418
4491419
4491419
4731235
4731235

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[[(1R,4aS,6R,8aR)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]cou 7-[[(1R,4aS,6R,8aR)-6-hydroxy-2,…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80214-2-O M14 (Melanoma Cells) (cluster #2 Of 3), Other Other 10000 0.25 Functional ≤ 10μM
Z80224-2-O MCF7 (Breast Carcinoma Cells) (cluster #2 Of 14), Other Other 10000 0.25 Functional ≤ 10μM
Z80539-1-O T98G (Glioblastoma Cells) (cluster #1 Of 1), Other Other 10000 0.25 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 10000 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) 5.52 10.03 -13.03 1 4 0 60 382.5 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ALX 5407 HYDROCHLORIDE ALX 5407 HYDROCHLORIDE

Find On: PubMed — Wikipedia — Google

Vendors

And 10 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GALR1-1-E Galanin Receptor Type 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.41 Binding ≤ 10μM
SC6A5-2-E Glycine Transporter 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 36 0.36 Binding ≤ 10μM
SC6A9-1-E Glycine Transporter 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 26 0.37 Binding ≤ 10μM
SC6A9-1-E Glycine Transporter 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 36 0.36 Binding ≤ 10μM
Z80539-1-O T98G (Glioblastoma Cells) (cluster #1 Of 1), Other Other 5 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) 4.17 14.65 -40.03 1 4 0 54 393.458 9 ↓
Hi High (pH 8-9.5) 4.17 12.4 -47.95 0 4 -1 53 392.45 9 ↓

Analogs

33724421
33724421
4206713
4206713

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[benzyl-[(8-hydroxy-5-quinolyl)methyl]amino]methyl]quinolin-8-ol 5-[[benzyl-[(8-hydroxy-5-quinoly…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80211-1-O LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 91 0.31 Functional ≤ 10μM
Z80224-5-O MCF7 (Breast Carcinoma Cells) (cluster #5 Of 14), Other Other 97 0.31 Functional ≤ 10μM
Z80390-3-O PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other Other 258 0.29 Functional ≤ 10μM
Z80539-1-O T98G (Glioblastoma Cells) (cluster #1 Of 1), Other Other 249 0.29 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 544 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) 4.52 8.63 -57.9 3 5 1 71 422.508 6 ↓
Hi High (pH 8-9.5) 4.52 8.42 -112.24 0 5 -2 75 419.484 6 ↓
Hi High (pH 8-9.5) 4.52 7.66 -61.18 1 5 -1 72 420.492 6 ↓

Analogs

967733
967733

Draw Identity 99% 90% 80% 70%

Popular Name: 7-Ethyl-10-hydroxycamptothecin 7-Ethyl-10-hydroxycamptothecin

Find On: PubMed — Wikipedia — Google

Vendors

And 30 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TOP1-1-E DNA Topoisomerase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 4000 0.26 Binding ≤ 10μM
Z80014-1-O A204 (Rhabdomyosarcoma Cells) (cluster #1 Of 1), Other Other 20 0.37 Functional ≤ 10μM
Z80019-1-O A-427 (Lung Carcinoma Cells) (cluster #1 Of 4), Other Other 1 0.43 Functional ≤ 10μM
Z80021-2-O A498 (Renal Carcinoma Cells) (cluster #2 Of 5), Other Other 126 0.33 Functional ≤ 10μM
Z80025-1-O ACHN (Renal Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 5 0.40 Functional ≤ 10μM
Z80045-1-O BT-20 (Breast Carcinoma Cells) (cluster #1 Of 2), Other Other 316 0.31 Functional ≤ 10μM
Z80048-1-O BXPC-3 (Pancreatic Adenocarcinoma Cells) (cluster #1 Of 1), Other Other 79 0.34 Functional ≤ 10μM
Z80056-1-O CAKI-2 (Renal Carcinoma Cells) (cluster #1 Of 1), Other Other 5012 0.26 Functional ≤ 10μM
Z80086-1-O CFPAC-1 (Pancreatic Carcinoma Cells) (cluster #1 Of 1), Other Other 5 0.40 Functional ≤ 10μM
Z80120-1-O DLD-1 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 158 0.33 Functional ≤ 10μM
Z80125-1-O DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other Other 4 0.41 Functional ≤ 10μM
Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 19 0.37 Functional ≤ 10μM
Z80164-1-O HT-1080 (Fibrosarcoma Cells) (cluster #1 Of 6), Other Other 50 0.35 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 670 0.30 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 9 0.39 Functional ≤ 10μM
Z80211-1-O LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 398 0.31 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 370 0.31 Functional ≤ 10μM
Z80254-1-O MES-SA (Uterine Sarcoma Cells) (cluster #1 Of 2), Other Other 79 0.34 Functional ≤ 10μM
Z80269-1-O MKN-45 (Gastric Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 8 0.39 Functional ≤ 10μM
Z80316-1-O NCI-H128 (cluster #1 Of 1), Other Other 6 0.40 Functional ≤ 10μM
Z80381-1-O PANC-1 (Pancreatic Carcinoma Cells) (cluster #1 Of 1), Other Other 7943 0.25 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 36 0.36 Functional ≤ 10μM
Z80475-1-O SK-BR-3 (Breast Adenocarcinoma) (cluster #1 Of 3), Other Other 4 0.41 Functional ≤ 10μM
Z80485-1-O SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other Other 50 0.35 Functional ≤ 10μM
Z80493-1-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #1 Of 6), Other Other 720 0.30 Functional ≤ 10μM
Z80532-1-O T-24 (Bladder Carcinoma Cells) (cluster #1 Of 6), Other Other 6 0.40 Functional ≤ 10μM
Z80539-1-O T98G (Glioblastoma Cells) (cluster #1 Of 1), Other Other 50 0.35 Functional ≤ 10μM
Z80563-1-O U-373 MG ( Glioblastoma Cells) (cluster #1 Of 1), Other Other 1 0.43 Functional ≤ 10μM
Z80565-1-O U-87 MG (Glioblastoma Cells) (cluster #1 Of 2), Other Other 8 0.39 Functional ≤ 10μM
Z80608-1-O ZR-75-1 (Breast Carcinoma Cells) (cluster #1 Of 4), Other Other 40 0.36 Functional ≤ 10μM
Z80640-1-O 786-0 (Renal Carcinoma Cells) (cluster #1 Of 1), Other Other 5 0.40 Functional ≤ 10μM
Z80661-1-O A704 (Renal Carcinoma Cells) (cluster #1 Of 1), Other Other 10000 0.24 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 88 0.34 Functional ≤ 10μM
Z80697-1-O Bel-7402 (Hepatoma Cells) (cluster #1 Of 3), Other Other 3190 0.27 Functional ≤ 10μM
Z80712-2-O T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other Other 50 0.35 Functional ≤ 10μM
Z80800-1-O MIA PaCa-2 (Pancreatic Carcinoma Cells) (cluster #1 Of 2), Other Other 251 0.32 Functional ≤ 10μM
Z80847-1-O FaDu (Pharyngeal Carcinoma Cells) (cluster #1 Of 3), Other Other 1 0.43 Functional ≤ 10μM
Z80891-1-O H4 (Hepatoma Cells) (cluster #1 Of 1), Other Other 316 0.31 Functional ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 7 0.39 Functional ≤ 10μM
Z80991-1-O Hs-578T (Breast Carcinoma Cells) (cluster #1 Of 3), Other Other 501 0.30 Functional ≤ 10μM
Z80996-1-O HT1197 (Bladder Carcinoma Cells) (cluster #1 Of 1), Other Other 10000 0.24 Functional ≤ 10μM
Z81017-1-O WiDr (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 251 0.32 Functional ≤ 10μM
Z81024-1-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other Other 80 0.34 Functional ≤ 10μM
Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other Other 3162 0.27 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 39 0.36 Functional ≤ 10μM
Z81248-1-O Malme-3M (Melanoma Cells) (cluster #1 Of 3), Other Other 6310 0.25 Functional ≤ 10μM
Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 5012 0.26 Functional ≤ 10μM
Z81335-1-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 79 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) 2.67 5.17 -12.57 2 7 0 102 392.411 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Narciclasine Narciclasine

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 631 0.39 ADME/T ≤ 10μM
Z100516-1-O Hs 683 (Glioma Cells) (cluster #1 Of 1), Other Other 50 0.46 Functional ≤ 10μM
Z103216-1-O C32 (cluster #1 Of 1), Other Other 25 0.48 Functional ≤ 10μM
Z80113-2-O Daoy (Medulloblastoma Cells) (cluster #2 Of 2), Other Other 22 0.49 Functional ≤ 10μM
Z80125-1-O DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other Other 50 0.46 Functional ≤ 10μM
Z80211-1-O LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 94 0.45 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 50 0.46 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 30 0.48 Functional ≤ 10μM
Z80485-1-O SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other Other 50 0.46 Functional ≤ 10μM
Z80539-1-O T98G (Glioblastoma Cells) (cluster #1 Of 1), Other Other 48 0.47 Functional ≤ 10μM
Z80653-2-O 9L (Glioma Cells) (cluster #2 Of 2), Other Other 32 0.48 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 50 0.46 Functional ≤ 10μM
Z80742-1-O C6 (Glioma Cells) (cluster #1 Of 3), Other Other 28 0.48 Functional ≤ 10μM
Z80847-1-O FaDu (Pharyngeal Carcinoma Cells) (cluster #1 Of 3), Other Other 8 0.52 Functional ≤ 10μM
Z81024-1-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other Other 40 0.47 Functional ≤ 10μM
Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 5 0.53 Functional ≤ 10μM
Z81335-2-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 32 0.48 Functional ≤ 10μM
Z81057-1-O HUVEC (Umbilical Vein Endothelial Cells) (cluster #1 Of 5), Other Other 97 0.45 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) -1.12 -10.83 -13.13 5 8 0 128 307.258 0 ↓

Parameters Provided:

annotation.name = Z80539
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 'Z80539' AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?annotation.name=Z80539&filter.purchasability=purchasable

Embed Link to Results