UCSF

ZINC45256182

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 28th, 2010 33 No

Popular Name: 1-(2-pyridyl)-N-[[4-(4,7,10-triazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-ylmethyl)phenyl]methy 1-(2-pyridyl)-N-[[4-(4,7,10-tria…

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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) 2.22 8.23 -100.76 5 5 2 58 445.655 6 ↓
Hi High (pH 8-9.5) 2.22 7.41 -103.82 5 5 2 61 445.655 6 ↓
Mid Mid (pH 6-8) 2.22 6.86 -44.94 4 5 1 53 444.647 6 ↓

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 40 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 40 0.31 Functional ≤ 10μM

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