Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_btpl8k2nmftns3chkgpg7g4ud1, O_RDWR) failed: No such file or directory (2) in /domains/zinc12/htdocs/lib/zinc/user/ZincAuthentication.php on line 109

Warning: session_write_close() [function.session-write-close]: Failed to write session data (files). Please verify that the current setting of session.save_path is correct (/tmp/session) in /domains/zinc12/htdocs/lib/zinc/user/ZincAuthentication.php on line 109
Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-fluorophenyl)-[(6S)-6-(3-hydroxyphenyl)-3,4-dimethyl-2-thioxo-1,6-dihydropyrimidin-5-yl]methanone (4-fluorophenyl)-[(6S)-6-(3-hydr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 2624 0.31 Functional ≤ 10μM
Z80877-2-O NCI-H1299 (Non-small Cell Lung Carcinoma) (cluster #2 Of 2), Other Other 2393 0.31 Functional ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 951 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 951 0.34 Functional ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 2624 0.31 Functional ≤ 10μM
Z80877 Z80877 NCI-H1299 (Non-small Cell Lung Carcinoma) 2393 0.31 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) 3.73 8.19 -12.82 2 4 0 53 356.422 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3,4-difluorophenyl)-[(6S)-6-(3-hydroxyphenyl)-3,4-dimethyl-2-thioxo-1,6-dihydropyrimidin-5-yl]metha (3,4-difluorophenyl)-[(6S)-6-(3-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 820 0.33 Functional ≤ 10μM
Z80877-2-O NCI-H1299 (Non-small Cell Lung Carcinoma) (cluster #2 Of 2), Other Other 783 0.33 Functional ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 387 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 327 0.35 Functional ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 1149 0.32 Functional ≤ 10μM
Z80877 Z80877 NCI-H1299 (Non-small Cell Lung Carcinoma) 1355 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) 3.82 8.24 -14.6 2 4 0 53 374.412 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3,4-difluorophenyl)-[(6R)-6-(3-hydroxyphenyl)-3,4-dimethyl-2-thioxo-1,6-dihydropyrimidin-5-yl]metha (3,4-difluorophenyl)-[(6R)-6-(3-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 820 0.33 Functional ≤ 10μM
Z80877-2-O NCI-H1299 (Non-small Cell Lung Carcinoma) (cluster #2 Of 2), Other Other 783 0.33 Functional ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 387 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 327 0.35 Functional ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 1149 0.32 Functional ≤ 10μM
Z80877 Z80877 NCI-H1299 (Non-small Cell Lung Carcinoma) 1355 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) 3.82 8.33 -15.02 2 4 0 53 374.412 3 ↓

Parameters Provided:

ring.id = 188612
filter.purchasability = annotated
page.format = targets
page.num = 1

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 hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 188612 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=188612&filter.purchasability=annotated

Embed Link to Results