UCSF

ZINC26486663

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 7th, 2009 37 Yes

Popular Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(ethylcarbamoylamino)-3-phenyl-propanoyl]amino]-3-methyl-butanoyl] (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-…

Find On: PubMed — Wikipedia — Google

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) 1.61 3.06 -27.88 7 11 0 172 518.659 14 ↓

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 290 0.25 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 22 0.29 Binding ≤ 1μM
2B11_HUMAN P04229 HLA Class II Histocompatibility Antigen DRB1-1, Human 22 0.29 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% )