UCSF

ZINC03885257

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2005 18 No

Popular Name: 1-(4-Chloro-3-nitro-benzenesulfonyl)-pyrrolidine 1-(4-Chloro-3-nitro-benzenesulfo…

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CAS Number: 40833-75-8

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) 2.22 4.73 -10.92 0 6 0 83 290.728 3 ↓

Vendor Notes

Note Type Comments Provided By
melting_point 124 - 126 KeyOrganics
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
MP 96 - 100 Enamine Building Blocks
MP 97 - 99 Enamine Building Blocks
MP 97...99 Enamine Building Blocks

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 4000 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
VCAM1_HUMAN P19320 Vascular Cell Adhesion Protein 1, Human 4000 0.42 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% )