UCSF

ZINC13780828

Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 26 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) 2.33 5.52 -28.47 2 7 0 102 352.346 3

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q7ZJM1-1-V Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral Viruses 800 0.33 Binding ≤ 10μM
Z50677-2-O Human Immunodeficiency Virus (cluster #2 Of 3), Other Other 94 0.38 Functional ≤ 10μM
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 94 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q7ZJM1_9HIV1 Q7ZJM1 Human Immunodeficiency Virus Type 1 Integrase, 9hiv1 600 0.34 Binding ≤ 1μM
Q7ZJM1_9HIV1 Q7ZJM1 Human Immunodeficiency Virus Type 1 Integrase, 9hiv1 600 0.34 Binding ≤ 10μM
Z80874 Z80874 CEM (T-cell Leukemia) 94 0.38 Functional ≤ 10μM
Z50677 Z50677 Human Immunodeficiency Virus 94 0.38 Functional ≤ 10μM

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