UCSF

ZINC26995614

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 12th, 2009 35 No

Popular Name: (3R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-butanoyl]am (3R)-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) -1.15 3.28 -56.96 5 12 -1 194 491.521 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 1 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP1_HUMAN P29466 Caspase-1, Human 0.76 0.36 Binding ≤ 1μM
CASP1_HUMAN P29466 Caspase-1, Human 0.76 0.36 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% )