UCSF

ZINC08648345

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 6th, 2007 29 Yes

Popular Name: ethyl ethyl

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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) 0.45 8.79 -29.55 4 12 0 168 406.399 12 ↓
Hi High (pH 8-9.5) 1.37 5.05 -108.18 2 12 -2 174 404.383 12 ↓
Hi High (pH 8-9.5) 0.91 6.97 -61.27 3 12 -1 171 405.391 12 ↓

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 7900 0.25 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 7900 0.25 Binding ≤ 10μM

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