UCSF

ZINC40510719

Substance Information

In ZINC since Heavy atoms Benign functionality
April 8th, 2010 29 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) 4.03 9.74 -13.56 0 5 0 56 389.451 5

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 680 0.30 Functional ≤ 10μM
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 2670 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80874 Z80874 CEM (T-cell Leukemia) 2670 0.27 Functional ≤ 10μM
Z80362 Z80362 P388 (Lymphoma Cells) 680 0.30 Functional ≤ 10μM

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