UCSF

ZINC13683933

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 35 No

Popular Name: 4-[3-[(Z)-3,4-dihydroxy-4-oxo-but-2-enoyl]-1-[(4-fluorophenyl)methyl]-4-oxo-6-quinolyl]-2-hydroxy-4- 4-[3-[(Z)-3,4-dihydroxy-4-oxo-bu…

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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) -0.24 14.41 -228.55 0 10 -3 177 478.364 9 ↓
Hi High (pH 8-9.5) 0.21 14.53 -214.79 0 10 -3 177 478.364 9 ↓
Mid Mid (pH 6-8) -0.98 15.62 -120.98 0 10 -2 171 479.372 10 ↓

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 440 0.25 Binding ≤ 10μM
Z50607-3-O Human Immunodeficiency Virus 1 (cluster #3 Of 10), Other Other 4290 0.21 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 12 0.32 Binding ≤ 1μM
Q7ZJM1_9HIV1 Q7ZJM1 Human Immunodeficiency Virus Type 1 Integrase, 9hiv1 12 0.32 Binding ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 4290 0.21 Functional ≤ 10μM

Rings

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

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