UCSF

ZINC40662895

Substance Information

In ZINC since Heavy atoms Benign functionality
April 10th, 2010 30 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) 0.83 9.08 -32.56 1 10 0 118 436.336 4
Hi High (pH 8-9.5) 1.29 7.01 -66.51 0 10 -1 121 435.328 4

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 3570 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80874 Z80874 CEM (T-cell Leukemia) 3570 0.25 Functional ≤ 10μM

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