UCSF

ZINC27206350

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 14th, 2009 36 Yes

Popular Name: 1-[[2-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane 1-[[2-(1,4,8,11-tetrazacyclotetr…

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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) -1.09 2.58 -193.04 9 8 3 89 505.82 4 ↓
Hi High (pH 8-9.5) -1.09 2.85 -165.99 9 8 3 89 505.82 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 1357 0.23 Functional ≤ 10μM
Z50658-4-O Human Immunodeficiency Virus 2 (cluster #4 Of 4), Other Other 3128 0.21 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 1357.4 0.23 Functional ≤ 10μM
Z50658 Z50658 Human Immunodeficiency Virus 2 3127.9 0.21 Functional ≤ 10μM

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