UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [3-(benzenesulfonyl)-2-(4-dimethylaminophenyl)imidazol-4-yl]-(4-fluorophenyl)methanone [3-(benzenesulfonyl)-2-(4-dimeth…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z103203-1-O A375 (cluster #1 Of 3), Other Other 55 0.32 Functional ≤ 10μM
Z80125-1-O DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other Other 74 0.31 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 83 0.31 Functional ≤ 10μM
Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other Other 56 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z103203 Z103203 A375 55 0.32 Functional ≤ 10μM
Z80125 Z80125 DU-145 (Prostate Carcinoma) 74 0.31 Functional ≤ 10μM
Z81170 Z81170 LNCaP (Prostate Carcinoma) 56 0.32 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 83 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) 4.98 10.74 -11.6 0 6 0 72 449.507 6 ↓
Lo Low (pH 4.5-6) 4.98 11.62 -55.47 1 6 0 73 450.515 6 ↓

Analogs

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Popular Name: [3-(benzenesulfonyl)-2-(3,4-dimethoxyphenyl)imidazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone [3-(benzenesulfonyl)-2-(3,4-dime…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z103203-1-O A375 (cluster #1 Of 3), Other Other 192 0.25 Functional ≤ 10μM
Z80125-1-O DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other Other 144 0.25 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 197 0.25 Functional ≤ 10μM
Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other Other 114 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z103203 Z103203 A375 192 0.25 Functional ≤ 10μM
Z80125 Z80125 DU-145 (Prostate Carcinoma) 144 0.25 Functional ≤ 10μM
Z81170 Z81170 LNCaP (Prostate Carcinoma) 114 0.26 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 197 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) 3.99 8.72 -16.78 0 10 0 115 538.578 10 ↓

Parameters Provided:

ring.id = 365971
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 = 365971 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=365971&filter.purchasability=annotated

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