UCSF

ZINC27315728

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 15th, 2009 42 No

Popular Name: 7-[[4-(3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-ylmethyl)phenyl]methyl]-3,7,11-tria 7-[[4-(3,7,11-triazabicyclo[11.3…

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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) 3.79 12.93 -254.84 8 6 4 73 572.886 4 ↓
Hi High (pH 8-9.5) 3.79 11.73 -161.52 7 6 3 68 571.878 4 ↓
Hi High (pH 8-9.5) 3.79 10.9 -85.8 6 6 2 64 570.87 4 ↓
Lo Low (pH 4.5-6) 3.79 14.8 -388.93 9 6 5 74 573.894 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50607-2-O Human Immunodeficiency Virus 1 (cluster #2 Of 10), Other Other 7907 0.17 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 7906.5 0.17 Functional ≤ 10μM

Rings

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