UCSF

ZINC33902455

Substance Information

In ZINC since Heavy atoms Benign functionality
July 31st, 2009 24 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) -2.08 1.25 -153.98 2 11 -2 158 376.287 4
Mid Mid (pH 6-8) -2.08 0.09 -63.99 3 11 -1 155 377.295 4

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50587-2-O Homo Sapiens (cluster #2 Of 9), Other Other 30 0.44 Functional ≤ 10μM
Z80076-1-O CEM-SS (T-cell Leukemia) (cluster #1 Of 5), Other Other 80 0.41 Functional ≤ 10μM
Z80294-1-O MT2 (Lymphocytes) (cluster #1 Of 1), Other Other 80 0.41 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80076 Z80076 CEM-SS (T-cell Leukemia) 100 0.41 Functional ≤ 10μM
Z50587 Z50587 Homo Sapiens 150 0.40 Functional ≤ 10μM
Z80294 Z80294 MT2 (Lymphocytes) 80 0.41 Functional ≤ 10μM

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