UCSF

ZINC18029510

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 29th, 2008 27 No

Popular Name: (10Z)-2-(hydroxy-methoxy-methylene)-10-(hydroxymethylene)-1,4,7-trimethyl-benzo[c][1,5]benzodioxepin (10Z)-2-(hydroxy-methoxy-methyle…

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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) 3.36 6.83 -89.99 0 8 -2 133 370.313 3 ↓
Mid Mid (pH 6-8) 3.36 6.15 -39.96 1 8 -1 130 371.321 3 ↓
Mid Mid (pH 6-8) 3.36 5.52 -19.75 2 8 0 127 372.329 3 ↓

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 5400 0.27 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 4400 0.28 Binding ≤ 10μM

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