UCSF

ZINC17008952

Substance Information

In ZINC since Heavy atoms Benign functionality
September 12th, 2008 21 No

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) 2.53 6.47 -13.69 2 4 0 62 283.327 5

Vendor Notes

Note Type Comments Provided By
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81247-2-O HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other Other 6800 0.34 Functional ≤ 10μM
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 4), Other Other 7600 0.34 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 6800 0.34 Functional ≤ 10μM
Z80874 Z80874 CEM (T-cell Leukemia) 7600 0.34 ADME/T ≤ 10μM

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

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