UCSF

ZINC03906259

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 17th, 2005 24 Yes

Popular Name: 3-chloro-N-(4-fluorophenyl)-8-(2-pyridyl)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-amine 3-chloro-N-(4-fluorophenyl)-8-(2…

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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) 4.74 10.69 -8.63 1 4 0 42 338.773 3 ↓
Lo Low (pH 4.5-6) 4.74 11.14 -31.04 2 4 1 43 339.781 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50600-1-O Vaccinia Virus (cluster #1 Of 2), Other Other 3800 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50600 Z50600 Vaccinia Virus 3800 0.32 Functional ≤ 10μM

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

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