UCSF

ZINC17148919

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 16th, 2008 32 No

Popular Name: 2-[(E)-[4-[4-[(2-hydroxyphenyl)methyleneamino]phenyl]disulfanylphenyl]iminomethyl]phenol 2-[(E)-[4-[4-[(2-hydroxyphenyl)m…

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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) 7.35 11.84 -11.95 2 4 0 65 456.592 7 ↓
Hi High (pH 8-9.5) 7.35 12.61 -54.38 1 4 -1 68 455.584 7 ↓
Hi High (pH 8-9.5) 7.35 10.37 -43.84 1 4 -1 68 455.584 7 ↓
Hi High (pH 8-9.5) 7.35 11.41 -53.46 1 4 -1 68 455.584 7 ↓
Hi High (pH 8-9.5) 7.35 11.41 -44.15 1 4 -1 68 455.584 7 ↓
Hi High (pH 8-9.5) 7.35 11.02 -77.62 0 4 -2 71 454.576 7 ↓
Lo Low (pH 4.5-6) 7.35 11.13 -47.94 3 4 0 67 457.6 7 ↓
Lo Low (pH 4.5-6) 7.35 10.11 -43.69 3 4 1 67 457.6 7 ↓
Lo Low (pH 4.5-6) 7.35 10.03 -38.8 3 4 1 67 457.6 7 ↓
Lo Low (pH 4.5-6) 7.35 12.35 -36.85 3 4 1 67 457.6 7 ↓
Lo Low (pH 4.5-6) 7.35 11.07 -38.68 3 4 1 67 457.6 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50607-4-O Human Immunodeficiency Virus 1 (cluster #4 Of 10), Other Other 28 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 27.7 0.33 Functional ≤ 10μM

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

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