UCSF

ZINC13675130

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 25 No

Popular Name: (Z)-4-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-hydroxy-4-oxo-but-2-enoic (Z)-4-[1-[(4-fluorophenyl)methyl…

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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) 2.12 13.19 -59.93 0 5 -1 79 338.314 6 ↓

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 5300 0.30 Binding ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 5310 0.30 Functional ≤ 10μM
Z50607-3-O Human Immunodeficiency Virus 1 (cluster #3 Of 10), Other Other 8350 0.28 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 15 0.44 Binding ≤ 1μM
Q7ZJM1_9HIV1 Q7ZJM1 Human Immunodeficiency Virus Type 1 Integrase, 9hiv1 15 0.44 Binding ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 5310 0.30 Functional ≤ 10μM

Rings

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

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