UCSF

ZINC02471858

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 26th, 2004 24 Yes

Popular Name: (5S,7S)-7-(2-chloro-6-fluoro-phenyl)-5-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyr (5S,7S)-7-(2-chloro-6-fluoro-phe…

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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) 3.84 10.84 -12.38 1 4 0 43 346.768 2 ↓
Mid Mid (pH 6-8) 4.02 11.4 -30.55 2 4 1 48 347.776 2 ↓
Lo Low (pH 4.5-6) 4.02 10.98 -42.97 2 4 1 47 347.776 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50606-1-O Hepatitis B Virus (cluster #1 Of 3), Other Other 5900 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50606 Z50606 Hepatitis B Virus 5900 0.31 Functional ≤ 10μM

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

No pre-computed analogs available. Try a structural similarity search.