UCSF

ZINC04265274

Substance Information

In ZINC since Heavy atoms Benign functionality
November 17th, 2005 18 Yes

CAS Number: 316-46-1

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) -1.68 -8.79 -13.75 4 8 0 124 262.193 2

Vendor Notes

Note Type Comments Provided By
MP 182-184° Fluorochem
Purity 97% Fluorochem
Purity 99% Fluorochem
PUBCHEM_PATENT_ID EP0628567A1; EP0630904A1 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 50 0.57 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 5 0.65 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80064 Z80064 CCRF-CEM (T-cell Leukemia) 50 0.57 Functional ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 3 0.66 Functional ≤ 10μM

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