UCSF

ZINC22035371

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Substance Information

In ZINC since Heavy atoms Benign functionality
December 12th, 2008 32 No

Popular Name: 1-[[3-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]-1,4,7,10-tetrazacyclododecane 1-[[3-(1,4,7,10-tetrazacyclodode…

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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) -2.15 -0.33 -288.42 10 8 4 90 450.72 4 ↓
Hi High (pH 8-9.5) -2.15 -2.43 -101.13 8 8 2 84 448.704 4 ↓
Hi High (pH 8-9.5) -2.15 -2.76 -98.39 8 8 2 81 448.704 4 ↓
Mid Mid (pH 6-8) -2.15 -1.68 -192.53 9 8 3 86 449.712 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 75 0.31 Functional ≤ 10μM
Z50658-4-O Human Immunodeficiency Virus 2 (cluster #4 Of 4), Other Other 536 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 75.1 0.31 Functional ≤ 10μM
Z50658 Z50658 Human Immunodeficiency Virus 2 536.4 0.27 Functional ≤ 10μM

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