UCSF

ZINC15722101

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 30th, 2008 36 No

Popular Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-(acetyl-methyl-amino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl (3S)-3-[[(2S)-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) -0.90 4.03 -54.3 4 12 -1 185 505.548 13 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CASP1-1-E Caspase-1 (cluster #1 Of 3), Eukaryotic Eukaryotes 120 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP1_HUMAN P29466 Caspase-1, Human 120 0.27 Binding ≤ 1μM
CASP1_HUMAN P29466 Caspase-1, Human 120 0.27 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Interleukin-1 processing
NOD1/2 Signaling Pathway
The AIM2 inflammasome
The IPAF inflammasome
The NLRP3 inflammasome

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