UCSF

ZINC16977173

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 11th, 2008 26 No

Popular Name: 4-[(E)-[2-[(3,4-dihydroxyphenyl)methyleneamino]phenyl]iminomethyl]benzene-1,2-diol 4-[(E)-[2-[(3,4-dihydroxyphenyl)…

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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) 3.02 1.42 -14.56 4 6 0 106 348.358 4 ↓
Lo Low (pH 4.5-6) 3.02 1.78 -39.59 5 6 1 107 349.366 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q49PX0-1-V N1L (cluster #1 Of 1), Viral Viruses 1300 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q49PX0_9POXV Q49PX0 N1L, 9poxv 1200 0.32 Binding ≤ 10μM

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

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