UCSF

ZINC01724723

Substance Information

In ZINC since Heavy atoms Benign functionality
October 8th, 2004 26 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) 6.74 1.25 -4.83 2 2 0 40 348.486 8

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50607-3-O Human Immunodeficiency Virus 1 (cluster #3 Of 10), Other Other 9500 0.27 Functional ≤ 10μM
Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 3), Other Other 3700 0.29 ADME/T ≤ 10μM
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 4), Other Other 3400 0.29 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 9500 0.27 Functional ≤ 10μM
Z80874 Z80874 CEM (T-cell Leukemia) 3400 0.29 ADME/T ≤ 10μM
Z80583 Z80583 Vero (Kidney Cells) 3700 0.29 ADME/T ≤ 10μM

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