UCSF

ZINC01668454

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 14 No

Popular Name: 3,5-Dinitrobenzonitrile 3,5-Dinitrobenzonitrile

Find On: PubMed — Wikipedia — Google

CAS Numbers: 4110-35-4 , [4110-35-4]

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) 1.54 6.22 -7.83 0 7 0 115 193.118 2 ↓

Vendor Notes

Note Type Comments Provided By
Melting_Point 127-130? Alfa-Aesar
Melting_Point 127-130° Alfa-Aesar
MP 130 TCI
Purity 98% 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 10000 0.50 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
VCAM1_HUMAN P19320 Vascular Cell Adhesion Protein 1, Human 10000 0.50 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.