UCSF

ZINC58538324

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 8th, 2011 25 No

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…

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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 ↓

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

Rings

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.