UCSF

ZINC13683937

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 36 No

Popular Name: (Z)-4-[3-[[3-[(Z)-3,4-dihydroxy-4-oxo-but-2-enoyl]phenyl]-(2-fluorophenyl)methyl]phenyl]-2-hydroxy-4 (Z)-4-[3-[[3-[(Z)-3,4-dihydroxy-…

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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 16.62 -193.99 0 8 -3 155 487.415 10 ↓
Mid Mid (pH 6-8) 3.96 8.83 -111.67 2 8 -2 155 488.423 9 ↓

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 1), Viral Viruses 200 0.26 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 1800 0.22 Functional ≤ 10μM

Rings

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

No pre-computed analogs available. Try a structural similarity search.