UCSF

ZINC01646879

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 40 No

Popular Name: 1-[(E)-[4-[4-[(Z)-(2-hydroxy-1-naphthyl)methyleneamino]phenyl]disulfanylphenyl]iminomethyl]-2-naphth 1-[(E)-[4-[4-[(Z)-(2-hydroxy-1-n…

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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) 8.98 16.15 -12.85 2 4 0 65 556.712 7 ↓
Hi High (pH 8-9.5) 8.98 16.93 -55.37 1 4 -1 68 555.704 7 ↓
Hi High (pH 8-9.5) 8.98 14.87 -49.13 1 4 -1 68 555.704 7 ↓
Hi High (pH 8-9.5) 8.98 16.83 -101.28 0 4 -2 71 554.696 7 ↓
Hi High (pH 8-9.5) 8.98 15.7 -55.64 1 4 -1 68 555.704 7 ↓
Mid Mid (pH 6-8) 8.98 16.6 -43.71 1 4 -1 68 555.704 7 ↓
Lo Low (pH 4.5-6) 8.98 15.5 -13.01 3 4 0 67 557.72 7 ↓
Lo Low (pH 4.5-6) 8.98 15.36 -41.77 3 4 1 67 557.72 7 ↓
Lo Low (pH 4.5-6) 8.98 14.12 -41.08 3 4 1 67 557.72 7 ↓
Lo Low (pH 4.5-6) 8.98 16.6 -36.3 3 4 1 67 557.72 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 31 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 31.1 0.26 Functional ≤ 10μM

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

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