UCSF

ZINC01609559

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 12 No

Popular Name: 4-Chloro-2-nitrobenzonitrile 4-Chloro-2-nitrobenzonitrile

Find On: PubMed — Wikipedia — Google

CAS Numbers: 34662-32-3 , [34662-32-3]

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) 2.26 2.7 -10.63 0 4 0 70 182.566 1 ↓

Vendor Notes

Note Type Comments Provided By
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
MP 95 - 100 Enamine Building Blocks
Purity 95% Fluorochem
Purity 95+% Matrix Scientific
MP 95-100° Oakwood Chemical
MP 95...100 Enamine Building Blocks
Warnings IRRITANT Matrix Scientific

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 5000 0.62 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
VCAM1_HUMAN P19320 Vascular Cell Adhesion Protein 1, Human 5000 0.62 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% )