UCSF

ZINC04025759

Substance Information

In ZINC since Heavy atoms Benign functionality
November 2nd, 2005 20 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) 3.85 9.1 -11.65 0 3 0 36 268.312 5

Vendor Notes

Note Type Comments Provided By
M.P. 77-78 C Indofine
MP 77-78o C Indofine
APPEARANCE Pale yellow crystals Indofine
SOLUBILITY Soluble in Acetone or Methanol Indofine

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80928-6-O HCT-116 (Colon Carcinoma Cells) (cluster #6 Of 9), Other Other 4400 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 4400 0.37 Functional ≤ 10μM

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