UCSF

ZINC64539319

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 33 Yes

Popular Name: 4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-6-(2-methyl-6-phenyl-anilino)-1,3,5-triazin-2-ol 4-[1,3-benzodioxol-5-ylmethyl(me…

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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) 5.66 13.79 -46.89 3 8 1 94 442.499 6 ↓
Hi High (pH 8-9.5) 6.92 11.84 -58.65 1 8 -1 95 440.483 6 ↓
Mid Mid (pH 6-8) 5.66 13.64 -18.75 2 8 0 92 441.491 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 130 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 130 0.29 Functional ≤ 10μM

Rings

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

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