UCSF

ZINC40441921

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 7th, 2010 37 No

Popular Name: (3S,5S)-1,4-bis[[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-3,5-dihydroxy-cyclohexanecarboxylic (3S,5S)-1,4-bis[[(Z)-3-(3,4-dihy…

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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
Ref Reference (pH 7) 1.21 1.46 -71.38 6 12 -1 214 515.447 9 ↓

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 9500 0.19 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 7800 0.19 Binding ≤ 10μM

Rings

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