UCSF

ZINC26479087

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 7th, 2009 42 No

Popular Name: (2S)-4-methyl-2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-phenyl-2-(p-tolylsulfonylamino)propanoyl]amino]b (2S)-4-methyl-2-[[(2S)-2-[[(2S)-…

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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) 2.94 4.86 -20.86 6 11 0 177 601.77 15 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
2B11-1-E HLA Class II Histocompatibility Antigen DRB1-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 200 0.22 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
2B11_HUMAN P04229 HLA Class II Histocompatibility Antigen DRB1-1, Human 1000 0.20 Binding ≤ 1μM
2B11_HUMAN P04229 HLA Class II Histocompatibility Antigen DRB1-1, Human 1000 0.20 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Downstream TCR signaling
Generation of second messenger molecules
Interferon gamma signaling
MHC class II antigen presentation
PD-1 signaling
Phosphorylation of CD3 and TCR zeta chains
Translocation of ZAP-70 to Immunological synapse

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