UCSF

ZINC01646876

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 38 No

Popular Name: N-[4-[(E)-[4-[4-[(Z)-(4-acetamidobenzylidene)amino]phenyl]disulfanylphenyl]iminomethyl]phenyl]acetam N-[4-[(E)-[4-[4-[(Z)-(4-acetamid…

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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) 5.91 14.42 -18.95 2 6 0 83 538.698 9 ↓
Lo Low (pH 4.5-6) 5.91 14.02 -55.13 3 6 1 85 539.706 9 ↓
Lo Low (pH 4.5-6) 5.91 14.07 -49 3 6 1 85 539.706 9 ↓
Lo Low (pH 4.5-6) 5.91 13.97 -48.04 3 6 1 85 539.706 9 ↓
Lo Low (pH 4.5-6) 5.91 13.34 -49.56 3 6 1 85 539.706 9 ↓
Lo Low (pH 4.5-6) 5.91 14.78 -49.29 3 6 1 85 539.706 9 ↓

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 24 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 23.6 0.28 Functional ≤ 10μM

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

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