UCSF

ZINC64539608

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 38 No

Popular Name: N-[(4-fluorophenyl)methyl]-3-hydroxy-9-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-7-(4-methylpip N-[(4-fluorophenyl)methyl]-3-hyd…

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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) 0.97 7.44 -73.94 3 12 1 132 546.605 5 ↓
Hi High (pH 8-9.5) 0.97 6.03 -79.39 1 12 -1 134 544.589 5 ↓
Mid Mid (pH 6-8) 0.97 5.09 -26.89 2 12 0 131 545.597 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 4 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 3 0.31 Functional ≤ 10μM

Rings

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

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