UCSF

ZINC01596706

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 23 No

Popular Name: Bis(4-fluoro-3-nitrophenyl) sulfone Bis(4-fluoro-3-nitrophenyl) sulfone

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CAS Number: 312-30-1

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) 2.88 0.04 -17.71 0 8 0 125 344.251 4 ↓

Vendor Notes

Note Type Comments Provided By
Melting_Point 191-194? Alfa-Aesar
Melting_Point 191-194° Alfa-Aesar
MP 195 TCI
Purity 97% Fluorochem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
VCAM1-1-E Vascular Cell Adhesion Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 7000 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
VCAM1_HUMAN P19320 Vascular Cell Adhesion Protein 1, Human 7000 0.31 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell
Integrin cell surface interactions
Interferon gamma signaling

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

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