UCSF

ZINC13679371

Draw Identity 99% 90% 80% 70%

Substance Information

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

Popular Name: (Z)-4-(1-benzyl-2,4-dioxo-pyrimidin-5-yl)-2-hydroxy-4-oxo-but-2-enoic (Z)-4-(1-benzyl-2,4-dioxo-pyrimi…

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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) -0.88 7.66 -53.21 1 8 -1 129 315.261 6 ↓
Hi High (pH 8-9.5) -0.13 5.55 -128.63 1 8 -2 135 314.253 5 ↓
Hi High (pH 8-9.5) -0.42 3.74 -110.14 0 8 -2 132 314.253 6 ↓
Hi High (pH 8-9.5) 0.32 4.65 -211.64 0 8 -3 138 313.245 5 ↓

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 500 0.38 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 0.38 Binding ≤ 1μM
Q7ZJM1_9HIV1 Q7ZJM1 Human Immunodeficiency Virus Type 1 Integrase, 9hiv1 10000 0.30 Binding ≤ 10μM

Rings

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

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