UCSF

ZINC36021336

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 20th, 2009 20 No

Popular Name: 1-[(4-chloro-3-nitrophenyl)sulfonyl]-4-methylpiperazine 1-[(4-chloro-3-nitrophenyl)sulfo…

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CAS Number: 324068-31-7

Other Names:

MFCD01080234

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) 1.71 3.08 -11.04 0 7 0 86 319.77 3 ↓

Vendor Notes

Note Type Comments Provided By
MP 124 - 126 Enamine Building Blocks
MP 124...126 Enamine Building Blocks
melting_point 134 - 136 KeyOrganics
MP 276 - 278 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks 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 8000 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
VCAM1_HUMAN P19320 Vascular Cell Adhesion Protein 1, Human 8000 0.36 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% )