UCSF

ZINC02637469

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 1st, 2004 23 Yes

Popular Name: N-(4-mesitylthiazol-2-yl)pyrazinamide N-(4-mesitylthiazol-2-yl)pyrazin…

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Download: MOL2 SDF SMILES Flexibase

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) 3.29 -1.33 -9.92 1 5 0 67 324.409 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 5900 0.32 Functional ≤ 10μM
Z80244-2-O MDA-MB-468 (Breast Adenocarcinoma) (cluster #2 Of 7), Other Other 4700 0.32 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 5700 0.32 Functional ≤ 10μM
Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 3200 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 5700 0.32 Functional ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 5900 0.32 Functional ≤ 10μM
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 3200 0.33 Functional ≤ 10μM
Z80244 Z80244 MDA-MB-468 (Breast Adenocarcinoma) 4700 0.32 Functional ≤ 10μM

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