UCSF

ZINC27200745

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 14th, 2009 40 Yes

Popular Name: 1-[[4-(1,5,9,13-tetrazacyclohexadec-1-ylmethyl)phenyl]methyl]-1,5,9,13-tetrazacyclohexadecane 1-[[4-(1,5,9,13-tetrazacyclohexa…

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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) 0.04 7.09 -387.11 11 8 5 102 563.944 4 ↓
Hi High (pH 8-9.5) 0.04 5.69 -264.74 10 8 4 97 562.936 4 ↓
Hi High (pH 8-9.5) 0.04 5.7 -256.1 10 8 4 97 562.936 4 ↓
Mid Mid (pH 6-8) 0.04 8.5 -533.9 12 8 6 106 564.952 4 ↓
Lo Low (pH 4.5-6) 0.04 10.38 -712.07 13 8 7 107 565.96 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 9130 0.18 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 9130.1 0.18 Functional ≤ 10μM

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