UCSF

ZINC26253072

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 5th, 2009 40 No

Popular Name: (4S,4aR,5aS,6S,12aS)-4-dimethylamino-1,6,11-trihydroxy-N-[[[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]am (4S,4aR,5aS,6S,12aS)-4-dimethyla…

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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
Hi High (pH 8-9.5) -0.98 -3.89 -158.09 6 12 -2 206 557.6 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q7ZJM1-5-V Human Immunodeficiency Virus Type 1 Integrase (cluster #5 Of 6), Viral Viruses 500 0.22 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q7ZJM1_9HIV1 Q7ZJM1 Human Immunodeficiency Virus Type 1 Integrase, 9hiv1 500 0.22 Binding ≤ 1μM
Q7ZJM1_9HIV1 Q7ZJM1 Human Immunodeficiency Virus Type 1 Integrase, 9hiv1 1100 0.21 Binding ≤ 10μM

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