UCSF

ZINC42878310

Substance Information

In ZINC since Heavy atoms Benign functionality
May 5th, 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) 2.42 5.5 -46.7 0 8 -1 114 437.519 12
Mid Mid (pH 6-8) 2.42 5.98 -17.09 1 8 0 112 438.527 12

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 5300 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 5300 0.25 Functional ≤ 10μM

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