UCSF

ZINC12375695

Substance Information

In ZINC since Heavy atoms Benign functionality
May 10th, 2008 20 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) 2.48 -3.9 -14.3 4 4 0 82 287.319 2
Lo Low (pH 4.5-6) 2.48 -3.91 -31.9 5 4 1 83 288.327 2

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81020-7-O HepG2 (Hepatoblastoma Cells) (cluster #7 Of 8), Other Other 700 0.43 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 700 0.43 Functional ≤ 10μM

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