UCSF

ZINC34947173

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 1st, 2009 40 Yes

Popular Name: 5-[[4-(1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-ylmethyl)phenyl]methyl]-1,5,8,12-tetrazabicyclo[10 5-[[4-(1,5,8,12-tetrazabicyclo[1…

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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) 1.06 8.63 -234.44 6 8 4 48 558.904 4 ↓
Hi High (pH 8-9.5) 1.06 6.71 -87.74 4 8 2 53 556.888 4 ↓
Hi High (pH 8-9.5) 1.06 8.72 -174.07 5 8 3 54 557.896 4 ↓
Hi High (pH 8-9.5) 1.06 8.47 -156.22 5 8 3 47 557.896 4 ↓
Hi High (pH 8-9.5) 1.06 8.31 -85.5 4 8 2 46 556.888 4 ↓
Hi High (pH 8-9.5) 1.06 7.5 -83.39 4 8 2 49 556.888 4 ↓
Lo Low (pH 4.5-6) 1.06 11.34 -368.39 7 8 5 53 559.912 4 ↓

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 6980 0.18 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 6980 0.18 Functional ≤ 10μM

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