UCSF

ZINC19535059

Substance Information

In ZINC since Heavy atoms Benign functionality
November 3rd, 2008 25 Yes

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) 3.79 7.49 -48.04 3 4 1 42 468.213 4
Hi High (pH 8-9.5) 3.79 5.15 -8.46 2 4 0 40 467.205 4
Mid Mid (pH 6-8) 3.79 6.5 -46.29 3 4 1 45 468.213 4

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50600-1-O Vaccinia Virus (cluster #1 Of 2), Other Other 6300 0.29 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 520 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 520 0.35 Functional ≤ 10μM
Z50600 Z50600 Vaccinia Virus 6300 0.29 Functional ≤ 10μM

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