UCSF

ZINC49017716

Substance Information

In ZINC since Heavy atoms Benign functionality
September 22nd, 2010 27 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) 1.89 2.25 -10.14 3 7 0 113 376.405 2
Hi High (pH 8-9.5) 1.89 3.24 -50.68 2 7 -1 116 375.397 2

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80548-3-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #3 Of 5), Other Other 59 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80548 Z80548 THP-1 (Acute Monocytic Leukemia Cells) 59 0.37 Functional ≤ 10μM

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